/21H2O/21-agua/Neutral/water CONF24

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF24_orca
O	1.868554	-2.939907	1.059952
H	1.125554	-2.687749	0.502714
H	1.669718	-2.533638	1.929880
H	-3.778013	0.682670	1.383192
H	-0.823593	-1.517611	-2.706191
H	-0.858960	0.561063	-0.334309
O	1.326634	-1.625379	3.393902
H	1.147977	-2.136997	4.189444
O	-0.630912	-0.282942	-3.968362
H	0.277822	0.035764	-3.732800
H	0.474531	-1.177178	3.150738
H	-0.562130	-0.645761	-4.856820
O	-0.889842	-2.049833	-1.882912
H	-0.578663	-1.420087	-1.186369
O	-3.702903	1.668112	1.321337
H	-4.600981	2.005511	1.248158
O	-0.244391	-0.171559	-0.085761
H	0.666166	0.189743	-0.227321
O	3.388710	0.142725	3.260899
H	3.887274	-0.193008	2.508806
H	2.665838	-0.509976	3.380201
O	-0.106156	3.842634	-0.331032
H	0.736478	3.381543	-0.382579
H	-0.775724	3.152401	-0.528208
O	-1.697929	2.021889	3.268362
H	-2.474660	1.992148	2.682853
H	-1.184701	2.792816	2.949133
O	-0.883494	-0.485125	2.499073
H	-1.085291	0.422678	2.821260
H	-0.603558	-0.362733	1.559896
O	3.764476	-1.333761	-0.141684
H	3.133431	-1.911016	0.337322
H	3.661119	-1.601369	-1.074260
O	-0.388678	4.286596	2.353110
H	0.505121	4.189938	2.696307
H	-0.293825	4.139489	1.385407
O	2.198188	0.880673	-0.414139
H	2.804532	0.118571	-0.264217
H	2.190064	1.393148	0.425947
O	-3.025156	0.794728	-2.947721
H	-3.335506	0.010750	-2.462416
H	-2.211195	0.489681	-3.388409
O	-3.494099	-1.499597	-1.269872
H	-2.590385	-1.815908	-1.494277
H	-4.090534	-2.195253	-1.564143
O	1.996201	2.089526	2.007457
H	2.504626	1.420710	2.523419
H	1.072268	1.872576	2.170261
O	1.151311	-3.807682	-2.265082
H	0.382556	-3.216826	-2.097127
H	1.381497	-4.161264	-1.399983
O	-1.910014	1.861608	-0.719221
H	-2.337608	1.569191	-1.558332
H	-2.609265	1.844599	-0.029740
O	3.055595	-1.991497	-2.775686
H	2.371201	-2.689381	-2.621702
H	3.677214	-2.364549	-3.408404
O	-3.601151	-1.000316	1.470702
H	-2.694089	-1.002107	1.818449
H	-3.521211	-1.230813	0.523658
O	1.845560	0.442965	-3.276574
H	1.848388	0.787372	-2.370593
H	2.288589	-0.425870	-3.190863

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.980492
O1	H2	0.962365
H4	O15	0.990234
H5	O13	0.982567
H6	O17	0.988031
O7	H8	0.962579
O7	H11	0.993022
O9	H12	0.962147
O9	H10	0.991393
O13	H14	0.989234
O15	H16	0.962152
O17	H18	0.989794
O19	H21	0.981221
O19	H20	0.962770
O22	H23	0.961922
O22	H24	0.981642
O25	H27	0.979611
O25	H26	0.973148
O28	H29	0.984191
O28	H30	0.987622
O31	H32	0.980249
O31	H33	0.975702
O34	H36	0.983406
O34	H35	0.962291
O37	H38	0.985357
O37	H39	0.984094
O40	H42	0.974573
O40	H41	0.972862
O43	H44	0.983417
O43	H45	0.962428
O46	H48	0.962925
O46	H47	0.985915
O49	H50	0.984024
O49	H51	0.962498
O52	H53	0.986130
O52	H54	0.982153
O55	H56	0.989519
O55	H57	0.962242
O58	H59	0.971438
O58	H60	0.977963
O61	H62	0.969240
O61	H63	0.979028

Solvation input


CPCM Dielectric	-0.14352367Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1602.09047357	Eh
Nuclear Repulsion	2583.66857229	Eh
Electronic Energy	-4185.75904587	Eh
One Electron Energy	-7361.62204776	Eh
Two Electron Energy	3175.86300189	Eh
Potential Energy	-3193.99814198	Eh
Kinetic Energy	1591.90766841	Eh
Virial Ratio	2.00639661

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48188	-0.21554	-0.69742
y	-3.69106	-0.52790	-4.21895
z	-1.50284	-0.33991	-1.84275
μ [Debye]			11.83553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.09047357	Eh
Dispersion correction	-0.03174131	Eh
Final Single Point Energy	-1601.91577886	Eh
CPCM Dielectric	-0.14352367	Eh
Nuclear Repulsion	2583.66857229	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF24_orca
O	1.868094	-2.939354	1.059748
H	1.125137	-2.686509	0.502879
H	1.670008	-2.532095	1.929471
H	-3.777165	0.683426	1.379552
H	-0.823540	-1.516899	-2.706272
H	-0.857972	0.561377	-0.334777
O	1.326506	-1.624861	3.394179
H	1.147121	-2.136483	4.189527
O	-0.631132	-0.282935	-3.968463
H	0.277665	0.035710	-3.732795
H	0.474608	-1.175862	3.150725
H	-0.562050	-0.646691	-4.856517
O	-0.890214	-2.049220	-1.883014
H	-0.578993	-1.419492	-1.186415
O	-3.702597	1.669099	1.321767
H	-4.600823	2.006143	1.248132
O	-0.243157	-0.171061	-0.086339
H	0.667617	0.190274	-0.227817
O	3.390963	0.140494	3.261417
H	3.888439	-0.196932	2.509342
H	2.666309	-0.510158	3.381288
O	-0.106537	3.842606	-0.332029
H	0.735515	3.380217	-0.384891
H	-0.776969	3.152640	-0.527942
O	-1.698754	2.020917	3.268518
H	-2.476205	1.991626	2.683754
H	-1.186469	2.792045	2.947417
O	-0.881514	-0.483682	2.499392
H	-1.084475	0.424036	2.820973
H	-0.601914	-0.361822	1.560082
O	3.763342	-1.333316	-0.142248
H	3.132819	-1.910741	0.337576
H	3.660101	-1.602468	-1.074451
O	-0.391366	4.284567	2.351948
H	0.502274	4.190933	2.695395
H	-0.293888	4.140098	1.383957
O	2.197505	0.880846	-0.414386
H	2.802857	0.117808	-0.265181
H	2.190067	1.392597	0.426098
O	-3.025072	0.794570	-2.947080
H	-3.334436	0.009981	-2.461970
H	-2.210718	0.489535	-3.387327
O	-3.493749	-1.499544	-1.269376
H	-2.589707	-1.815113	-1.493999
H	-4.089005	-2.196375	-1.563567
O	1.996517	2.087261	2.009404
H	2.506892	1.418731	2.523881
H	1.073167	1.869620	2.173846
O	1.150498	-3.806875	-2.265414
H	0.382099	-3.215607	-2.096990
H	1.380818	-4.159633	-1.400153
O	-1.910194	1.860901	-0.718993
H	-2.338408	1.568265	-1.557887
H	-2.609533	1.844512	-0.029431
O	3.054729	-1.990356	-2.775526
H	2.371774	-2.689450	-2.620378
H	3.676527	-2.363556	-3.408018
O	-3.599408	-0.999036	1.470591
H	-2.691694	-1.001117	1.816813
H	-3.520207	-1.230730	0.523609
O	1.844525	0.442986	-3.276123
H	1.847927	0.786968	-2.369913
H	2.288039	-0.425682	-3.190967

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.980569
O1	H2	0.962299
H4	O15	0.990177
H5	O13	0.982632
H6	O17	0.988020
O7	H8	0.962556
O7	H11	0.993277
O9	H12	0.962149
O9	H10	0.991457
O13	H14	0.989276
O15	H16	0.962201
O17	H18	0.989994
O19	H21	0.981244
O19	H20	0.962785
O22	H23	0.962107
O22	H24	0.981791
O25	H27	0.979888
O25	H26	0.973261
O28	H29	0.984154
O28	H30	0.987588
O31	H32	0.980413
O31	H33	0.975758
O34	H36	0.983555
O34	H35	0.961933
O37	H38	0.985363
O37	H39	0.984052
O40	H42	0.974698
O40	H41	0.972943
O43	H44	0.983530
O43	H45	0.962524
O46	H48	0.962800
O46	H47	0.985952
O49	H50	0.984074
O49	H51	0.962373
O52	H53	0.986279
O52	H54	0.982262
O55	H56	0.989561
O55	H57	0.962267
O58	H59	0.971503
O58	H60	0.978126
O61	H62	0.969305
O61	H63	0.979051

Solvation input


CPCM Dielectric	-0.14355897Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1602.09053266	Eh
Nuclear Repulsion	2583.97951580	Eh
Electronic Energy	-4186.07004847	Eh
One Electron Energy	-7362.24307597	Eh
Two Electron Energy	3176.17302751	Eh
Potential Energy	-3193.99810070	Eh
Kinetic Energy	1591.90756804	Eh
Virial Ratio	2.00639671

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.47808	-0.21511	-0.69318
y	-3.69142	-0.52642	-4.21784
z	-1.50598	-0.34124	-1.84722
μ [Debye]			11.83586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.09053266	Eh
Dispersion correction	-0.03175128	Eh
Final Single Point Energy	-1601.91577172	Eh
CPCM Dielectric	-0.14355897	Eh
Nuclear Repulsion	2583.9795158	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF24_orca
O	1.867293	-2.937696	1.059703
H	1.124335	-2.684936	0.502869
H	1.668631	-2.530250	1.929288
H	-3.775954	0.685020	1.384330
H	-0.824218	-1.516085	-2.706328
H	-0.856844	0.561381	-0.335268
O	1.326055	-1.623862	3.394618
H	1.145862	-2.135296	4.189888
O	-0.631246	-0.283392	-3.968260
H	0.277571	0.035468	-3.732417
H	0.474464	-1.173592	3.150891
H	-0.561984	-0.647226	-4.856273
O	-0.890377	-2.048362	-1.882869
H	-0.578531	-1.418332	-1.186721
O	-3.702399	1.670334	1.319900
H	-4.601106	2.006303	1.246729
O	-0.241265	-0.170515	-0.087164
H	0.669642	0.191254	-0.229037
O	3.394254	0.136314	3.262754
H	3.892392	-0.200315	2.510727
H	2.669979	-0.514876	3.381792
O	-0.107788	3.842418	-0.333083
H	0.734440	3.380037	-0.386528
H	-0.777433	3.151704	-0.529722
O	-1.700721	2.020114	3.268205
H	-2.477177	1.992054	2.681805
H	-1.189133	2.792511	2.947885
O	-0.878442	-0.480679	2.499651
H	-1.082874	0.426926	2.820922
H	-0.598966	-0.359181	1.560324
O	3.761980	-1.332877	-0.142241
H	3.130994	-1.910411	0.337144
H	3.658483	-1.601518	-1.074665
O	-0.395219	4.284293	2.349988
H	0.498638	4.187694	2.691147
H	-0.299436	4.137322	1.381980
O	2.196754	0.880556	-0.414353
H	2.802280	0.117391	-0.266060
H	2.189733	1.391698	0.426427
O	-3.024663	0.794137	-2.946023
H	-3.333664	0.009216	-2.460985
H	-2.210556	0.487899	-3.386207
O	-3.492424	-1.499527	-1.269142
H	-2.588359	-1.815476	-1.493793
H	-4.087065	-2.197290	-1.562713
O	1.998086	2.082897	2.012908
H	2.507927	1.413611	2.526842
H	1.074525	1.866192	2.176780
O	1.149687	-3.805436	-2.265648
H	0.380929	-3.214422	-2.097401
H	1.379752	-4.156906	-1.399908
O	-1.910038	1.859763	-0.719225
H	-2.338408	1.566907	-1.558181
H	-2.609873	1.843609	-0.030030
O	3.054356	-1.989055	-2.774152
H	2.369469	-2.686930	-2.621823
H	3.675433	-2.362622	-3.407172
O	-3.597040	-0.997428	1.469058
H	-2.689602	-0.999563	1.816232
H	-3.515390	-1.227652	0.521787
O	1.843329	0.442852	-3.275462
H	1.846650	0.786818	-2.369154
H	2.286855	-0.425838	-3.189985

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.980641
O1	H2	0.962257
H4	O15	0.990154
H5	O13	0.982741
H6	O17	0.988011
O7	H8	0.962543
O7	H11	0.993656
O9	H12	0.962154
O9	H10	0.991586
O13	H14	0.989347
O15	H16	0.962239
O17	H18	0.990331
O19	H21	0.981220
O19	H20	0.962811
O22	H23	0.962289
O22	H24	0.981925
O25	H27	0.980267
O25	H26	0.973415
O28	H29	0.984253
O28	H30	0.987524
O31	H32	0.980560
O31	H33	0.975856
O34	H36	0.983776
O34	H35	0.961614
O37	H38	0.985431
O37	H39	0.983985
O40	H42	0.974840
O40	H41	0.973059
O43	H44	0.983680
O43	H45	0.962629
O46	H48	0.962694
O46	H47	0.985906
O49	H50	0.984171
O49	H51	0.962272
O52	H53	0.986465
O52	H54	0.982354
O55	H56	0.989598
O55	H57	0.962291
O58	H59	0.971585
O58	H60	0.978260
O61	H62	0.969390
O61	H63	0.979104

Solvation input


CPCM Dielectric	-0.14359345Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1602.09060012	Eh
Nuclear Repulsion	2584.48702819	Eh
Electronic Energy	-4186.57762831	Eh
One Electron Energy	-7363.24850333	Eh
Two Electron Energy	3176.67087501	Eh
Potential Energy	-3193.99841470	Eh
Kinetic Energy	1591.90781457	Eh
Virial Ratio	2.00639659

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48105	-0.21581	-0.69686
y	-3.69352	-0.52564	-4.21916
z	-1.50899	-0.34345	-1.85244
μ [Debye]			11.84556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.09060012	Eh
Dispersion correction	-0.03176848	Eh
Final Single Point Energy	-1601.91573477	Eh
CPCM Dielectric	-0.14359345	Eh
Nuclear Repulsion	2584.48702819	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF24_orca
O	1.866808	-2.936721	1.059845
H	1.123549	-2.684198	0.503145
H	1.667863	-2.530431	1.929857
H	-3.776552	0.684756	1.379885
H	-0.824108	-1.515867	-2.706206
H	-0.856964	0.561499	-0.335295
O	1.326187	-1.623369	3.394661
H	1.146240	-2.135020	4.189883
O	-0.631427	-0.283535	-3.967989
H	0.277347	0.035501	-3.732088
H	0.474512	-1.173276	3.150984
H	-0.562288	-0.646832	-4.856233
O	-0.890083	-2.048018	-1.882652
H	-0.577906	-1.417982	-1.186615
O	-3.702235	1.670403	1.320681
H	-4.600487	2.007354	1.247021
O	-0.241357	-0.170430	-0.087313
H	0.669523	0.191507	-0.229291
O	3.395251	0.135174	3.262871
H	3.893146	-0.201361	2.510669
H	2.671092	-0.516133	3.382134
O	-0.108076	3.842069	-0.334330
H	0.734066	3.379701	-0.385828
H	-0.777529	3.151336	-0.531036
O	-1.700911	2.020584	3.268753
H	-2.477687	1.990766	2.682900
H	-1.189232	2.791853	2.946522
O	-0.877890	-0.479653	2.499392
H	-1.082251	0.427959	2.821318
H	-0.598343	-0.357724	1.560138
O	3.761795	-1.332879	-0.142293
H	3.130331	-1.910103	0.336648
H	3.657802	-1.600235	-1.075045
O	-0.396433	4.283458	2.348203
H	0.497133	4.186584	2.691333
H	-0.299379	4.136761	1.380377
O	2.197255	0.880382	-0.413518
H	2.803637	0.117840	-0.264925
H	2.189793	1.391618	0.427183
O	-3.024728	0.793514	-2.945617
H	-3.334008	0.008626	-2.460739
H	-2.210771	0.487709	-3.386227
O	-3.491528	-1.499737	-1.268453
H	-2.587672	-1.816035	-1.493460
H	-4.086956	-2.196280	-1.563056
O	1.998528	2.082092	2.013655
H	2.508660	1.413151	2.527748
H	1.075011	1.864304	2.177043
O	1.149586	-3.804891	-2.265756
H	0.380871	-3.213820	-2.097489
H	1.378921	-4.157913	-1.400273
O	-1.910045	1.860078	-0.719297
H	-2.338276	1.566976	-1.558206
H	-2.609586	1.843880	-0.029836
O	3.053875	-1.988687	-2.774592
H	2.369795	-2.686999	-2.620775
H	3.675257	-2.362380	-3.407223
O	-3.596318	-0.996967	1.469529
H	-2.688420	-0.998431	1.815211
H	-3.516912	-1.229455	0.522654
O	1.842984	0.443280	-3.275347
H	1.845888	0.787359	-2.369136
H	2.286243	-0.425552	-3.189579

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.980598
O1	H2	0.962350
H4	O15	0.990216
H5	O13	0.982740
H6	O17	0.988022
O7	H8	0.962572
O7	H11	0.993636
O9	H12	0.962155
O9	H10	0.991617
O13	H14	0.989377
O15	H16	0.962195
O17	H18	0.990383
O19	H21	0.981239
O19	H20	0.962789
O22	H23	0.962102
O22	H24	0.981821
O25	H27	0.980053
O25	H26	0.973393
O28	H29	0.984459
O28	H30	0.987528
O31	H32	0.980469
O31	H33	0.975869
O34	H36	0.983680
O34	H35	0.962072
O37	H38	0.985520
O37	H39	0.983970
O40	H42	0.974772
O40	H41	0.973042
O43	H44	0.983681
O43	H45	0.962547
O46	H48	0.962814
O46	H47	0.985905
O49	H50	0.984176
O49	H51	0.962434
O52	H53	0.986437
O52	H54	0.982332
O55	H56	0.989578
O55	H57	0.962281
O58	H59	0.971482
O58	H60	0.978227
O61	H62	0.969339
O61	H63	0.979134

Solvation input


CPCM Dielectric	-0.14358901Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1602.09072022	Eh
Nuclear Repulsion	2584.63206926	Eh
Electronic Energy	-4186.72278948	Eh
One Electron Energy	-7363.54318405	Eh
Two Electron Energy	3176.82039457	Eh
Potential Energy	-3194.00043736	Eh
Kinetic Energy	1591.90971714	Eh
Virial Ratio	2.00639547

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48370	-0.21595	-0.69966
y	-3.69674	-0.52592	-4.22266
z	-1.51221	-0.34486	-1.85707
μ [Debye]			11.85935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.09072022	Eh
Dispersion correction	-0.03177216	Eh
Final Single Point Energy	-1601.91583529	Eh
CPCM Dielectric	-0.14358901	Eh
Nuclear Repulsion	2584.63206926	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF24_orca
O	1.865737	-2.936212	1.059993
H	1.122466	-2.682720	0.503646
H	1.668348	-2.529396	1.930099
H	-3.776172	0.684824	1.380906
H	-0.823287	-1.515230	-2.706140
H	-0.856756	0.561954	-0.335635
O	1.326521	-1.623009	3.394841
H	1.145496	-2.134758	4.189766
O	-0.631850	-0.283231	-3.967961
H	0.276886	0.035820	-3.731861
H	0.475796	-1.171222	3.150991
H	-0.562389	-0.647564	-4.855755
O	-0.889680	-2.047405	-1.882631
H	-0.577510	-1.417579	-1.186318
O	-3.702465	1.670515	1.319979
H	-4.600874	2.006918	1.246236
O	-0.241264	-0.170055	-0.087639
H	0.669649	0.192105	-0.229064
O	3.397307	0.133304	3.263095
H	3.893539	-0.205179	2.510698
H	2.670843	-0.515413	3.383124
O	-0.108346	3.841274	-0.335436
H	0.733306	3.378460	-0.388177
H	-0.778872	3.151401	-0.531374
O	-1.701934	2.019958	3.268356
H	-2.478998	1.991054	2.682891
H	-1.189835	2.791366	2.947742
O	-0.876924	-0.478727	2.499078
H	-1.082256	0.429115	2.820199
H	-0.597736	-0.357597	1.559592
O	3.760598	-1.332404	-0.143012
H	3.130026	-1.909525	0.337200
H	3.657343	-1.601984	-1.075203
O	-0.397246	4.280489	2.346612
H	0.496656	4.186501	2.690572
H	-0.299368	4.136335	1.378555
O	2.197643	0.881210	-0.412290
H	2.803076	0.117606	-0.264507
H	2.191143	1.391190	0.429166
O	-3.025292	0.792712	-2.945879
H	-3.334216	0.008024	-2.460475
H	-2.210859	0.488013	-3.386234
O	-3.491160	-1.499969	-1.268928
H	-2.586665	-1.814997	-1.493409
H	-4.085694	-2.197957	-1.561644
O	1.998888	2.081128	2.015059
H	2.511206	1.412446	2.527403
H	1.076031	1.861617	2.180390
O	1.149026	-3.804874	-2.265799
H	0.380573	-3.213308	-2.097869
H	1.379315	-4.156828	-1.400000
O	-1.910151	1.860087	-0.719982
H	-2.338398	1.566781	-1.558780
H	-2.609388	1.844383	-0.030251
O	3.052851	-1.988287	-2.774973
H	2.369228	-2.687002	-2.620750
H	3.674730	-2.361480	-3.407412
O	-3.595752	-0.996869	1.468947
H	-2.688448	-0.998394	1.815991
H	-3.515666	-1.227814	0.521808
O	1.842060	0.443876	-3.274868
H	1.845308	0.788127	-2.368801
H	2.286469	-0.424457	-3.189453

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.980585
O1	H2	0.962409
H4	O15	0.990319
H5	O13	0.982744
H6	O17	0.988013
O7	H8	0.962581
O7	H11	0.993633
O9	H12	0.962155
O9	H10	0.991634
O13	H14	0.989436
O15	H16	0.962156
O17	H18	0.990416
O19	H21	0.981321
O19	H20	0.962766
O22	H23	0.961955
O22	H24	0.981795
O25	H27	0.979852
O25	H26	0.973362
O28	H29	0.984610
O28	H30	0.987549
O31	H32	0.980456
O31	H33	0.975866
O34	H36	0.983613
O34	H35	0.962394
O37	H38	0.985637
O37	H39	0.983956
O40	H42	0.974708
O40	H41	0.973029
O43	H44	0.983741
O43	H45	0.962466
O46	H48	0.962904
O46	H47	0.985952
O49	H50	0.984211
O49	H51	0.962555
O52	H53	0.986411
O52	H54	0.982297
O55	H56	0.989610
O55	H57	0.962281
O58	H59	0.971413
O58	H60	0.978173
O61	H62	0.969266
O61	H63	0.979182

Solvation input


CPCM Dielectric	-0.14344001Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1602.09071248	Eh
Nuclear Repulsion	2584.82683721	Eh
Electronic Energy	-4186.91754969	Eh
One Electron Energy	-7363.93830299	Eh
Two Electron Energy	3177.02075330	Eh
Potential Energy	-3194.00021319	Eh
Kinetic Energy	1591.90950071	Eh
Virial Ratio	2.00639560

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.47702	-0.21583	-0.69285
y	-3.69017	-0.52510	-4.21527
z	-1.50263	-0.34554	-1.84817
μ [Debye]			11.83077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.09071248	Eh
Dispersion correction	-0.03177717	Eh
Final Single Point Energy	-1601.91579909	Eh
CPCM Dielectric	-0.14344001	Eh
Nuclear Repulsion	2584.82683721	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF24_orca
O	1.865050	-2.935516	1.060224
H	1.121967	-2.682557	0.503495
H	1.667252	-2.527995	1.929957
H	-3.775529	0.685181	1.379990
H	-0.823649	-1.514761	-2.706179
H	-0.856115	0.562325	-0.336022
O	1.326366	-1.622515	3.395370
H	1.144953	-2.134152	4.190245
O	-0.631841	-0.283142	-3.967905
H	0.276833	0.036216	-3.731858
H	0.475760	-1.170508	3.151138
H	-0.562269	-0.647770	-4.855566
O	-0.889495	-2.046825	-1.882489
H	-0.577138	-1.416717	-1.186447
O	-3.702496	1.670949	1.319816
H	-4.601149	2.006779	1.245973
O	-0.240403	-0.169449	-0.087858
H	0.670517	0.192816	-0.229284
O	3.398771	0.131308	3.263907
H	3.895990	-0.206061	2.511639
H	2.672932	-0.518268	3.382820
O	-0.108894	3.840840	-0.336270
H	0.733095	3.378430	-0.389724
H	-0.779133	3.150551	-0.532339
O	-1.702541	2.020241	3.268348
H	-2.480313	1.989861	2.683803
H	-1.191426	2.791532	2.945262
O	-0.875603	-0.477055	2.499305
H	-1.082211	0.430484	2.820424
H	-0.596680	-0.355781	1.559756
O	3.760147	-1.332372	-0.142878
H	3.129218	-1.909518	0.336983
H	3.656484	-1.601040	-1.075324
O	-0.397472	4.280374	2.345816
H	0.496348	4.184188	2.688373
H	-0.301254	4.134806	1.377666
O	2.197776	0.881466	-0.411748
H	2.802665	0.117289	-0.264366
H	2.191322	1.390829	0.430114
O	-3.025407	0.792237	-2.945644
H	-3.334210	0.007521	-2.460121
H	-2.211238	0.487165	-3.386340
O	-3.490581	-1.500256	-1.268337
H	-2.585932	-1.814752	-1.493258
H	-4.084837	-2.198276	-1.561723
O	2.000195	2.079310	2.016997
H	2.511140	1.409547	2.529124
H	1.076995	1.861333	2.181944
O	1.148690	-3.804353	-2.265726
H	0.380216	-3.212789	-2.097671
H	1.379255	-4.155753	-1.399911
O	-1.910475	1.859642	-0.720250
H	-2.339010	1.566155	-1.558886
H	-2.609705	1.844493	-0.030467
O	3.052442	-1.987730	-2.774557
H	2.368175	-2.686107	-2.621379
H	3.674044	-2.360719	-3.407396
O	-3.594524	-0.996112	1.469020
H	-2.686699	-0.997563	1.814779
H	-3.515673	-1.228451	0.522035
O	1.841712	0.444298	-3.274530
H	1.844863	0.788295	-2.368354
H	2.285350	-0.424444	-3.189164

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.980629
O1	H2	0.962345
H4	O15	0.990300
H5	O13	0.982799
H6	O17	0.988018
O7	H8	0.962554
O7	H11	0.993725
O9	H12	0.962152
O9	H10	0.991663
O13	H14	0.989483
O15	H16	0.962191
O17	H18	0.990461
O19	H21	0.981291
O19	H20	0.962783
O22	H23	0.962094
O22	H24	0.981918
O25	H27	0.980058
O25	H26	0.973419
O28	H29	0.984597
O28	H30	0.987551
O31	H32	0.980528
O31	H33	0.975902
O34	H36	0.983749
O34	H35	0.962035
O37	H38	0.985687
O37	H39	0.983984
O40	H42	0.974758
O40	H41	0.973073
O43	H44	0.983812
O43	H45	0.962521
O46	H48	0.962819
O46	H47	0.985861
O49	H50	0.984247
O49	H51	0.962433
O52	H53	0.986452
O52	H54	0.982320
O55	H56	0.989654
O55	H57	0.962286
O58	H59	0.971441
O58	H60	0.978253
O61	H62	0.969277
O61	H63	0.979191

Solvation input


CPCM Dielectric	-0.14356230Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1602.09073401	Eh
Nuclear Repulsion	2584.97757742	Eh
Electronic Energy	-4187.06831142	Eh
One Electron Energy	-7364.23062423	Eh
Two Electron Energy	3177.16231281	Eh
Potential Energy	-3193.99976666	Eh
Kinetic Energy	1591.90903265	Eh
Virial Ratio	2.00639591

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48413	-0.21648	-0.70061
y	-3.69473	-0.52530	-4.22003
z	-1.51280	-0.34731	-1.86011
μ [Debye]			11.85676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.09073401	Eh
Dispersion correction	-0.0317828	Eh
Final Single Point Energy	-1601.91579259	Eh
CPCM Dielectric	-0.1435623	Eh
Nuclear Repulsion	2584.97757742	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF24_orca
O	1.864121	-2.934352	1.060183
H	1.120807	-2.681344	0.503876
H	1.666136	-2.527728	1.930346
H	-3.775831	0.685138	1.379863
H	-0.823852	-1.514189	-2.706188
H	-0.855841	0.562627	-0.336089
O	1.326392	-1.621778	3.395763
H	1.144773	-2.133583	4.190472
O	-0.632029	-0.283189	-3.967950
H	0.276543	0.036418	-3.731730
H	0.475758	-1.169698	3.151411
H	-0.562301	-0.647469	-4.855736
O	-0.889353	-2.046104	-1.882319
H	-0.576564	-1.415802	-1.186584
O	-3.702857	1.670866	1.319293
H	-4.601546	2.006698	1.245552
O	-0.239693	-0.168848	-0.088047
H	0.671147	0.193717	-0.229580
O	3.400894	0.129153	3.264172
H	3.897300	-0.208747	2.511600
H	2.674568	-0.519790	3.383655
O	-0.109231	3.840242	-0.338212
H	0.732675	3.377292	-0.390065
H	-0.779504	3.149798	-0.534119
O	-1.704112	2.019935	3.268189
H	-2.480737	1.990401	2.682078
H	-1.192041	2.791209	2.945985
O	-0.874449	-0.475246	2.499451
H	-1.081646	0.432197	2.820517
H	-0.595556	-0.354045	1.559886
O	3.759541	-1.332175	-0.142845
H	3.127943	-1.909056	0.336502
H	3.655314	-1.599664	-1.075605
O	-0.398444	4.278642	2.343776
H	0.494670	4.183173	2.687740
H	-0.300189	4.133196	1.375722
O	2.197818	0.881744	-0.410915
H	2.803699	0.118148	-0.264297
H	2.190965	1.390684	0.431250
O	-3.025795	0.791622	-2.945486
H	-3.334516	0.006661	-2.460252
H	-2.211740	0.486401	-3.386385
O	-3.489737	-1.500529	-1.268077
H	-2.585243	-1.815641	-1.492930
H	-4.084338	-2.198375	-1.561337
O	2.001083	2.077608	2.019303
H	2.513701	1.408689	2.530818
H	1.078472	1.857542	2.184393
O	1.148476	-3.803403	-2.265598
H	0.379916	-3.211944	-2.097374
H	1.378249	-4.155686	-1.400033
O	-1.910948	1.859318	-0.720665
H	-2.339322	1.565482	-1.559314
H	-2.610311	1.843868	-0.031007
O	3.051795	-1.986830	-2.774700
H	2.367981	-2.685516	-2.620808
H	3.673424	-2.360090	-3.407346
O	-3.593660	-0.995792	1.468523
H	-2.686047	-0.996579	1.814925
H	-3.513669	-1.228070	0.521581
O	1.840998	0.444849	-3.274239
H	1.843910	0.788953	-2.368090
H	2.284683	-0.423840	-3.188680

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.980676
O1	H2	0.962292
H4	O15	0.990280
H5	O13	0.982845
H6	O17	0.988038
O7	H8	0.962545
O7	H11	0.993812
O9	H12	0.962147
O9	H10	0.991691
O13	H14	0.989528
O15	H16	0.962218
O17	H18	0.990512
O19	H21	0.981302
O19	H20	0.962788
O22	H23	0.962194
O22	H24	0.982017
O25	H27	0.980253
O25	H26	0.973419
O28	H29	0.984615
O28	H30	0.987549
O31	H32	0.980552
O31	H33	0.975938
O34	H36	0.983838
O34	H35	0.961810
O37	H38	0.985732
O37	H39	0.984027
O40	H42	0.974801
O40	H41	0.973100
O43	H44	0.983852
O43	H45	0.962570
O46	H48	0.962754
O46	H47	0.985838
O49	H50	0.984280
O49	H51	0.962342
O52	H53	0.986497
O52	H54	0.982332
O55	H56	0.989670
O55	H57	0.962282
O58	H59	0.971471
O58	H60	0.978290
O61	H62	0.969289
O61	H63	0.979182

Solvation input


CPCM Dielectric	-0.14352026Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1602.09079032	Eh
Nuclear Repulsion	2585.18679982	Eh
Electronic Energy	-4187.27759014	Eh
One Electron Energy	-7364.65306862	Eh
Two Electron Energy	3177.37547848	Eh
Potential Energy	-3194.00051447	Eh
Kinetic Energy	1591.90972415	Eh
Virial Ratio	2.00639550

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48259	-0.21680	-0.69939
y	-3.69570	-0.52525	-4.22096
z	-1.51038	-0.34857	-1.85896
μ [Debye]			11.85725

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.09079032	Eh
Dispersion correction	-0.03178858	Eh
Final Single Point Energy	-1601.91581803	Eh
CPCM Dielectric	-0.14352026	Eh
Nuclear Repulsion	2585.18679982	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF24_orca
O	1.863119	-2.933675	1.060205
H	1.119610	-2.680036	0.504392
H	1.665952	-2.527324	1.930673
H	-3.775950	0.684919	1.379397
H	-0.823198	-1.513410	-2.706055
H	-0.855819	0.563119	-0.336280
O	1.326476	-1.621502	3.395962
H	1.143892	-2.133278	4.190487
O	-0.632340	-0.282860	-3.968112
H	0.276177	0.036819	-3.731743
H	0.476737	-1.167640	3.151755
H	-0.562362	-0.647626	-4.855683
O	-0.889040	-2.045374	-1.882237
H	-0.576214	-1.415239	-1.186328
O	-3.703164	1.670724	1.319146
H	-4.601859	2.006409	1.245043
O	-0.239509	-0.168190	-0.088182
H	0.671313	0.194653	-0.229394
O	3.402909	0.127083	3.264652
H	3.898336	-0.211249	2.511643
H	2.675604	-0.520779	3.384320
O	-0.109353	3.839250	-0.339238
H	0.732441	3.376302	-0.391619
H	-0.779831	3.149096	-0.535450
O	-1.704699	2.020197	3.267958
H	-2.482107	1.989968	2.682889
H	-1.192841	2.790921	2.944290
O	-0.873746	-0.474012	2.499483
H	-1.081551	0.433496	2.820306
H	-0.594995	-0.353064	1.559840
O	3.758528	-1.331682	-0.143220
H	3.127414	-1.908527	0.336778
H	3.654845	-1.600560	-1.075626
O	-0.398223	4.277173	2.342388
H	0.495095	4.181396	2.686187
H	-0.300524	4.132020	1.374250
O	2.198214	0.882707	-0.409792
H	2.803281	0.118378	-0.263481
H	2.191693	1.391007	0.432761
O	-3.026618	0.790831	-2.945837
H	-3.334746	0.005878	-2.460237
H	-2.212185	0.486306	-3.386466
O	-3.489398	-1.500982	-1.267985
H	-2.584598	-1.815353	-1.492770
H	-4.083480	-2.199451	-1.560701
O	2.002431	2.076331	2.021269
H	2.515178	1.407013	2.532134
H	1.079850	1.856159	2.186683
O	1.148225	-3.803135	-2.265381
H	0.379710	-3.211484	-2.097468
H	1.378392	-4.154668	-1.399549
O	-1.911477	1.859236	-0.721366
H	-2.340050	1.565056	-1.559806
H	-2.610553	1.843959	-0.031425
O	3.051086	-1.986309	-2.774816
H	2.367050	-2.684898	-2.621379
H	3.672910	-2.359356	-3.407389
O	-3.592873	-0.995677	1.468440
H	-2.685100	-0.996417	1.814303
H	-3.513644	-1.228197	0.521496
O	1.840361	0.445527	-3.273909
H	1.843159	0.789984	-2.367934
H	2.284731	-0.422805	-3.188178

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.980668
O1	H2	0.962323
H4	O15	0.990323
H5	O13	0.982851
H6	O17	0.988030
O7	H8	0.962560
O7	H11	0.993823
O9	H12	0.962150
O9	H10	0.991700
O13	H14	0.989555
O15	H16	0.962200
O17	H18	0.990552
O19	H21	0.981335
O19	H20	0.962777
O22	H23	0.962124
O22	H24	0.982014
O25	H27	0.980191
O25	H26	0.973439
O28	H29	0.984724
O28	H30	0.987552
O31	H32	0.980537
O31	H33	0.975923
O34	H36	0.983822
O34	H35	0.961971
O37	H38	0.985754
O37	H39	0.984026
O40	H42	0.974777
O40	H41	0.973089
O43	H44	0.983880
O43	H45	0.962536
O46	H48	0.962805
O46	H47	0.985839
O49	H50	0.984307
O49	H51	0.962402
O52	H53	0.986508
O52	H54	0.982323
O55	H56	0.989684
O55	H57	0.962277
O58	H59	0.971429
O58	H60	0.978287
O61	H62	0.969252
O61	H63	0.979191

Solvation input


CPCM Dielectric	-0.14350396Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1602.09080652	Eh
Nuclear Repulsion	2585.29618618	Eh
Electronic Energy	-4187.38699271	Eh
One Electron Energy	-7364.86989508	Eh
Two Electron Energy	3177.48290237	Eh
Potential Energy	-3194.00040581	Eh
Kinetic Energy	1591.90959929	Eh
Virial Ratio	2.00639559

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48282	-0.21666	-0.69948
y	-3.69554	-0.52515	-4.22069
z	-1.51006	-0.34955	-1.85961
μ [Debye]			11.85733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.09080652	Eh
Dispersion correction	-0.031792	Eh
Final Single Point Energy	-1601.91582026	Eh
CPCM Dielectric	-0.14350396	Eh
Nuclear Repulsion	2585.29618618	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF24_orca
O	1.863119	-2.933675	1.060205
H	1.119610	-2.680036	0.504392
H	1.665952	-2.527324	1.930673
H	-3.775950	0.684919	1.379397
H	-0.823198	-1.513410	-2.706055
H	-0.855819	0.563119	-0.336280
O	1.326476	-1.621502	3.395962
H	1.143892	-2.133278	4.190487
O	-0.632340	-0.282860	-3.968112
H	0.276177	0.036819	-3.731743
H	0.476737	-1.167640	3.151755
H	-0.562362	-0.647626	-4.855683
O	-0.889040	-2.045374	-1.882237
H	-0.576214	-1.415239	-1.186328
O	-3.703164	1.670724	1.319146
H	-4.601859	2.006409	1.245043
O	-0.239509	-0.168190	-0.088182
H	0.671313	0.194653	-0.229394
O	3.402909	0.127083	3.264652
H	3.898336	-0.211249	2.511643
H	2.675604	-0.520779	3.384320
O	-0.109353	3.839250	-0.339238
H	0.732441	3.376302	-0.391619
H	-0.779831	3.149096	-0.535450
O	-1.704699	2.020197	3.267958
H	-2.482107	1.989968	2.682889
H	-1.192841	2.790921	2.944290
O	-0.873746	-0.474012	2.499483
H	-1.081551	0.433496	2.820306
H	-0.594995	-0.353064	1.559840
O	3.758528	-1.331682	-0.143220
H	3.127414	-1.908527	0.336778
H	3.654845	-1.600560	-1.075626
O	-0.398223	4.277173	2.342388
H	0.495095	4.181396	2.686187
H	-0.300524	4.132020	1.374250
O	2.198214	0.882707	-0.409792
H	2.803281	0.118378	-0.263481
H	2.191693	1.391007	0.432761
O	-3.026618	0.790831	-2.945837
H	-3.334746	0.005878	-2.460237
H	-2.212185	0.486306	-3.386466
O	-3.489398	-1.500982	-1.267985
H	-2.584598	-1.815353	-1.492770
H	-4.083480	-2.199451	-1.560701
O	2.002431	2.076331	2.021269
H	2.515178	1.407013	2.532134
H	1.079850	1.856159	2.186683
O	1.148225	-3.803135	-2.265381
H	0.379710	-3.211484	-2.097468
H	1.378392	-4.154668	-1.399549
O	-1.911477	1.859236	-0.721366
H	-2.340050	1.565056	-1.559806
H	-2.610553	1.843959	-0.031425
O	3.051086	-1.986309	-2.774816
H	2.367050	-2.684898	-2.621379
H	3.672910	-2.359356	-3.407389
O	-3.592873	-0.995677	1.468440
H	-2.685100	-0.996417	1.814303
H	-3.513644	-1.228197	0.521496
O	1.840361	0.445527	-3.273909
H	1.843159	0.789984	-2.367934
H	2.284731	-0.422805	-3.188178

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.980668
O1	H2	0.962323
H4	O15	0.990323
H5	O13	0.982851
H6	O17	0.988030
O7	H8	0.962560
O7	H11	0.993823
O9	H12	0.962150
O9	H10	0.991700
O13	H14	0.989555
O15	H16	0.962200
O17	H18	0.990552
O19	H21	0.981335
O19	H20	0.962777
O22	H23	0.962124
O22	H24	0.982014
O25	H27	0.980191
O25	H26	0.973439
O28	H29	0.984724
O28	H30	0.987552
O31	H32	0.980537
O31	H33	0.975923
O34	H36	0.983822
O34	H35	0.961971
O37	H38	0.985754
O37	H39	0.984026
O40	H42	0.974777
O40	H41	0.973089
O43	H44	0.983880
O43	H45	0.962536
O46	H48	0.962805
O46	H47	0.985839
O49	H50	0.984307
O49	H51	0.962402
O52	H53	0.986508
O52	H54	0.982323
O55	H56	0.989684
O55	H57	0.962277
O58	H59	0.971429
O58	H60	0.978287
O61	H62	0.969252
O61	H63	0.979191

Solvation input


CPCM Dielectric	-0.14350796Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1602.09081563	Eh
Nuclear Repulsion	2585.29618618	Eh
Electronic Energy	-4187.38700181	Eh
One Electron Energy	-7364.86990839	Eh
Two Electron Energy	3177.48290658	Eh
Potential Energy	-3194.00016685	Eh
Kinetic Energy	1591.90935122	Eh
Virial Ratio	2.00639576

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48282	-0.21670	-0.69951
y	-3.69554	-0.52511	-4.22064
z	-1.51006	-0.34991	-1.85997
μ [Debye]			11.85759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.09081563	Eh
Dispersion correction	-0.031792	Eh
Final Single Point Energy	-1601.91582936	Eh
CPCM Dielectric	-0.14350796	Eh
Nuclear Repulsion	2585.29618618	Eh

Report data

This HTML file

Title:	/21H2O/21-agua/Neutral/water CONF24_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495589
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H42O21
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances