/21H2O/21-agua/Neutral/gas CONF137

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF137_orca
O	3.950696	-1.079980	-1.171552
H	3.256410	-1.164210	-1.852009
H	3.652119	-1.598442	-0.407951
H	-1.503436	2.537119	-2.459253
H	-1.947615	0.422031	-2.899845
H	-0.669128	-0.153355	-1.223181
O	3.048219	0.457155	2.282444
H	2.140609	0.808719	2.247379
O	-1.358683	3.252931	-1.012966
H	-0.408382	3.329838	-0.866846
H	3.510379	0.897880	1.548228
H	-1.692310	2.723392	-0.261106
O	-2.037657	-0.403394	-2.382225
H	-1.665954	-1.143305	-2.893581
O	-1.522632	2.069073	-3.342498
H	-2.092274	2.589066	-3.912233
O	0.210862	-0.096766	-0.795790
H	0.211690	-0.727502	-0.026962
O	1.462240	2.319852	-0.762779
H	1.017711	1.445183	-0.780087
H	2.408241	2.120037	-0.623198
O	0.296068	-1.933337	1.056204
H	1.230289	-2.084429	1.308877
H	-0.258829	-1.785734	1.864704
O	-1.994538	1.487621	1.061801
H	-2.387742	1.603813	1.939236
H	-2.539233	0.765323	0.640892
O	1.297289	1.586375	-3.752609
H	0.341902	1.742802	-3.811353
H	1.548257	2.049519	-2.944015
O	-3.163654	-2.839786	0.951864
H	-2.464322	-3.207751	0.347248
H	-3.835632	-3.517407	1.040175
O	-0.241563	2.475283	4.415856
H	0.145856	2.428884	3.517528
H	0.406863	2.061455	4.988747
O	-1.481293	-1.668497	2.999468
H	-2.196664	-2.079617	2.489493
H	-1.799475	-0.791045	3.263605
O	1.660303	-1.000318	-2.820668
H	1.181331	-0.712851	-2.004483
H	1.643957	-0.176734	-3.354198
O	2.963816	-1.993312	1.420009
H	3.438944	-2.593677	1.997306
H	3.039529	-1.079818	1.821665
O	-3.547341	-0.294018	-0.077256
H	-3.524470	-1.186350	0.311500
H	-3.194074	-0.396115	-0.976864
O	-1.133153	-3.668350	-0.506418
H	-1.010687	-3.370636	-1.417769
H	-0.477357	-3.172970	0.022719
O	-0.502897	-2.531225	-3.274621
H	-0.481531	-3.093465	-4.050177
H	0.368548	-2.069787	-3.227660
O	3.993433	1.337302	-0.218579
H	4.013218	0.426998	-0.638937
H	4.825300	1.761062	-0.436979
O	0.579434	1.815819	1.917244
H	-0.279937	1.468602	1.588554
H	0.925171	2.312092	1.157858
O	-2.391202	0.986365	3.838047
H	-1.635102	1.528187	4.166140
H	-3.105545	1.100770	4.466288

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	H2	0.975781
O1	H3	0.970071
H4	O15	0.999779
H5	O13	0.978450
H6	O17	0.979922
O7	H11	0.973090
O7	H8	0.973952
O9	H12	0.978270
O9	H10	0.964540
O13	H14	0.973199
O15	H16	0.958897
O17	H18	0.994447
O19	H21	0.976897
O19	H20	0.981301
O22	H24	0.991650
O22	H23	0.979511
O25	H26	0.968505
O25	H27	0.997783
O28	H29	0.969889
O28	H30	0.965045
O31	H32	0.994999
O31	H33	0.958396
O34	H35	0.979408
O34	H36	0.959121
O37	H39	0.970016
O37	H38	0.969974
O40	H42	0.981434
O40	H41	0.989045
O43	H44	0.958883
O43	H45	1.000765
O46	H48	0.971862
O46	H47	0.973607
O49	H51	0.977474
O49	H50	0.966536
O52	H53	0.958153
O52	H54	0.987191
O55	H57	0.958788
O55	H56	1.002869
O58	H60	0.970818
O58	H59	0.983420
O61	H63	0.958155
O61	H62	0.986359

Total SCF energy

	Value	Units
Total Energy	-1602.01306088	Eh
Nuclear Repulsion	2627.29976652	Eh
Electronic Energy	-4229.31282741	Eh
One Electron Energy	-7453.84874050	Eh
Two Electron Energy	3224.53591310	Eh
Potential Energy	-3194.08899854	Eh
Kinetic Energy	1592.07593766	Eh
Virial Ratio	2.00624161

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.03236	-0.02881	-0.06116
y	-0.44949	-0.00243	-0.45191
z	0.00791	0.18955	0.19746
μ [Debye]			1.26314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.01306088	Eh
Dispersion correction	-0.03232432	Eh
Final Single Point Energy	-1601.82968655	Eh
Nuclear Repulsion	2627.29976652	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF137_orca
O	3.951042	-1.079988	-1.174221
H	3.255295	-1.163664	-1.853191
H	3.653390	-1.597878	-0.409855
H	-1.503079	2.538214	-2.459869
H	-1.948001	0.421900	-2.899688
H	-0.669583	-0.155496	-1.222752
O	3.049767	0.457309	2.281667
H	2.142161	0.808970	2.247559
O	-1.359354	3.253499	-1.012638
H	-0.409141	3.330932	-0.866396
H	3.511092	0.897773	1.546720
H	-1.692715	2.723724	-0.260757
O	-2.038619	-0.403009	-2.381527
H	-1.668128	-1.143449	-2.892879
O	-1.522644	2.069227	-3.342501
H	-2.092298	2.588910	-3.912501
O	0.210817	-0.098624	-0.796430
H	0.212353	-0.728800	-0.027069
O	1.461018	2.318743	-0.768804
H	1.019028	1.442578	-0.777459
H	2.406079	2.123451	-0.616109
O	0.296360	-1.933769	1.057440
H	1.230651	-2.084041	1.309587
H	-0.257582	-1.785251	1.866367
O	-1.995665	1.488714	1.061303
H	-2.390211	1.606253	1.937916
H	-2.540578	0.766458	0.640143
O	1.297585	1.586865	-3.752668
H	0.342233	1.743189	-3.811747
H	1.548091	2.049573	-2.943694
O	-3.161107	-2.839457	0.956972
H	-2.467433	-3.196504	0.338865
H	-3.833433	-3.517271	1.039372
O	-0.243246	2.474692	4.415691
H	0.146422	2.428097	3.518347
H	0.403550	2.060101	4.989888
O	-1.481346	-1.666355	2.998562
H	-2.197908	-2.080596	2.493874
H	-1.801892	-0.790248	3.264884
O	1.658830	-1.000458	-2.822752
H	1.186625	-0.709127	-2.003826
H	1.646641	-0.176578	-3.355797
O	2.965203	-1.993852	1.418800
H	3.441347	-2.593575	1.995922
H	3.039283	-1.080547	1.821082
O	-3.549091	-0.293813	-0.075175
H	-3.525216	-1.186254	0.313359
H	-3.195687	-0.395832	-0.974949
O	-1.133008	-3.669820	-0.503797
H	-1.010904	-3.375848	-1.416542
H	-0.475775	-3.173153	0.022507
O	-0.504566	-2.529756	-3.277185
H	-0.482264	-3.094136	-4.051135
H	0.370182	-2.075307	-3.225399
O	3.992767	1.338180	-0.222377
H	4.021424	0.424482	-0.634434
H	4.825098	1.763624	-0.435951
O	0.578752	1.815673	1.917183
H	-0.279078	1.466466	1.586833
H	0.927530	2.307879	1.156348
O	-2.396000	0.990727	3.834650
H	-1.633235	1.519639	4.169061
H	-3.107635	1.103043	4.466161

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	H2	0.975739
O1	H3	0.970084
H4	O15	0.999685
H5	O13	0.978354
H6	O17	0.979841
O7	H11	0.973127
O7	H8	0.973949
O9	H12	0.978323
O9	H10	0.964514
O13	H14	0.973137
O15	H16	0.958893
O17	H18	0.994505
O19	H21	0.977034
O19	H20	0.981374
O22	H24	0.991601
O22	H23	0.979316
O25	H26	0.968469
O25	H27	0.997978
O28	H29	0.969858
O28	H30	0.965034
O31	H32	0.995350
O31	H33	0.958250
O34	H35	0.979407
O34	H36	0.959131
O37	H39	0.970176
O37	H38	0.969416
O40	H42	0.981358
O40	H41	0.989187
O43	H44	0.958880
O43	H45	1.000722
O46	H48	0.972057
O46	H47	0.973642
O49	H51	0.977563
O49	H50	0.966660
O52	H53	0.958134
O52	H54	0.987112
O55	H57	0.958849
O55	H56	1.002724
O58	H60	0.970970
O58	H59	0.983336
O61	H63	0.958042
O61	H62	0.986605

Total SCF energy

	Value	Units
Total Energy	-1602.01295528	Eh
Nuclear Repulsion	2627.01636099	Eh
Electronic Energy	-4229.02931626	Eh
One Electron Energy	-7453.29180612	Eh
Two Electron Energy	3224.26248985	Eh
Potential Energy	-3194.08714636	Eh
Kinetic Energy	1592.07419108	Eh
Virial Ratio	2.00624265

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00690	-0.03577	-0.04267
y	-0.46426	-0.00170	-0.46595
z	0.04029	0.18680	0.22710
μ [Debye]			1.32199

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.01295528	Eh
Dispersion correction	-0.03231438	Eh
Final Single Point Energy	-1601.8296529	Eh
Nuclear Repulsion	2627.01636099	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF137_orca
O	3.951986	-1.079545	-1.173999
H	3.256950	-1.163540	-1.853688
H	3.653896	-1.597875	-0.410116
H	-1.503160	2.537987	-2.459770
H	-1.947902	0.421674	-2.899217
H	-0.668865	-0.155240	-1.222969
O	3.050091	0.457011	2.282143
H	2.142439	0.808467	2.247898
O	-1.359566	3.253806	-1.012575
H	-0.409357	3.331096	-0.866249
H	3.511536	0.897831	1.547517
H	-1.693015	2.723950	-0.260766
O	-2.038534	-0.403366	-2.381243
H	-1.667417	-1.143521	-2.892569
O	-1.522586	2.069175	-3.342480
H	-2.092302	2.588874	-3.912404
O	0.211454	-0.098609	-0.796387
H	0.212551	-0.728794	-0.027057
O	1.461289	2.319035	-0.764590
H	1.018257	1.443490	-0.779639
H	2.406970	2.121432	-0.619889
O	0.296438	-1.933781	1.057565
H	1.230611	-2.084367	1.309823
H	-0.257676	-1.785403	1.866428
O	-1.995977	1.489079	1.061101
H	-2.389876	1.606698	1.938020
H	-2.541200	0.766754	0.640468
O	1.297937	1.586807	-3.753479
H	0.342494	1.742743	-3.811938
H	1.548681	2.049285	-2.944452
O	-3.161496	-2.838703	0.955646
H	-2.465523	-3.199911	0.342803
H	-3.833996	-3.516053	1.040096
O	-0.242948	2.473596	4.416227
H	0.146075	2.427325	3.518602
H	0.403990	2.058468	4.989854
O	-1.481349	-1.666287	2.998683
H	-2.197275	-2.080863	2.493385
H	-1.802301	-0.790102	3.264162
O	1.660038	-1.000716	-2.822621
H	1.185066	-0.711098	-2.004747
H	1.646059	-0.176953	-3.355817
O	2.965493	-1.994026	1.418643
H	3.441931	-2.593779	1.995495
H	3.040331	-1.080727	1.820650
O	-3.549627	-0.293284	-0.075280
H	-3.525542	-1.185483	0.313753
H	-3.196004	-0.395673	-0.974921
O	-1.133065	-3.669368	-0.504521
H	-1.010828	-3.374069	-1.416779
H	-0.476187	-3.173295	0.022810
O	-0.503709	-2.530909	-3.275985
H	-0.482345	-3.093946	-4.050945
H	0.369294	-2.072830	-3.227239
O	3.993591	1.338127	-0.220599
H	4.018370	0.426271	-0.636797
H	4.825601	1.763119	-0.436254
O	0.578975	1.814613	1.917319
H	-0.279486	1.466428	1.587538
H	0.926414	2.308776	1.157230
O	-2.396069	0.989643	3.835580
H	-1.636169	1.523821	4.167702
H	-3.109114	1.103122	4.465274

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	H2	0.975760
O1	H3	0.970073
H4	O15	0.999669
H5	O13	0.978367
H6	O17	0.979868
O7	H11	0.973103
O7	H8	0.973923
O9	H12	0.978342
O9	H10	0.964511
O13	H14	0.973145
O15	H16	0.958893
O17	H18	0.994486
O19	H21	0.976882
O19	H20	0.981368
O22	H24	0.991624
O22	H23	0.979280
O25	H26	0.968492
O25	H27	0.997975
O28	H29	0.969848
O28	H30	0.965030
O31	H32	0.995202
O31	H33	0.958223
O34	H35	0.979393
O34	H36	0.959118
O37	H39	0.970149
O37	H38	0.969407
O40	H42	0.981366
O40	H41	0.989138
O43	H44	0.958882
O43	H45	1.000662
O46	H48	0.972053
O46	H47	0.973625
O49	H51	0.977576
O49	H50	0.966622
O52	H53	0.958139
O52	H54	0.987090
O55	H57	0.958836
O55	H56	1.002655
O58	H60	0.970900
O58	H59	0.983333
O61	H63	0.958032
O61	H62	0.986458

Total SCF energy

	Value	Units
Total Energy	-1602.01296319	Eh
Nuclear Repulsion	2626.92247745	Eh
Electronic Energy	-4228.93544063	Eh
One Electron Energy	-7453.10056744	Eh
Two Electron Energy	3224.16512681	Eh
Potential Energy	-3194.08762806	Eh
Kinetic Energy	1592.07466487	Eh
Virial Ratio	2.00624236

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.01894	-0.03336	-0.05230
y	-0.45822	-0.00311	-0.46133
z	0.02246	0.18797	0.21044
μ [Debye]			1.29568

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.01296319	Eh
Dispersion correction	-0.03231174	Eh
Final Single Point Energy	-1601.82968916	Eh
Nuclear Repulsion	2626.92247745	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF137_orca
O	3.954213	-1.078814	-1.174793
H	3.259971	-1.163416	-1.855196
H	3.655787	-1.597796	-0.411508
H	-1.503549	2.537114	-2.459353
H	-1.948521	0.421337	-2.897787
H	-0.667944	-0.155459	-1.222817
O	3.051416	0.456560	2.282510
H	2.143459	0.807122	2.248229
O	-1.360110	3.254539	-1.012504
H	-0.410017	3.331977	-0.865669
H	3.512461	0.897918	1.547995
H	-1.693796	2.724730	-0.260666
O	-2.038595	-0.403884	-2.380015
H	-1.667617	-1.143612	-2.892014
O	-1.522017	2.068856	-3.342305
H	-2.091952	2.588421	-3.912159
O	0.212748	-0.099596	-0.796927
H	0.213619	-0.729349	-0.027265
O	1.461639	2.318416	-0.765991
H	1.018748	1.442770	-0.778001
H	2.407175	2.121480	-0.619357
O	0.296681	-1.934017	1.058129
H	1.230593	-2.085137	1.310887
H	-0.258010	-1.784379	1.866484
O	-1.997052	1.490379	1.059926
H	-2.389855	1.608785	1.937236
H	-2.543130	0.767937	0.640694
O	1.298741	1.586825	-3.752945
H	0.343463	1.743334	-3.812536
H	1.549039	2.050278	-2.944384
O	-3.162033	-2.837174	0.954391
H	-2.462507	-3.205059	0.349781
H	-3.835279	-3.513492	1.041224
O	-0.243395	2.470644	4.417280
H	0.144810	2.424785	3.519320
H	0.403290	2.053940	4.990066
O	-1.481215	-1.665493	2.999940
H	-2.195424	-2.079718	2.491663
H	-1.802264	-0.788636	3.262822
O	1.662126	-1.001470	-2.823434
H	1.183106	-0.714950	-2.006926
H	1.645065	-0.177903	-3.356725
O	2.966917	-1.994412	1.417660
H	3.444278	-2.594147	1.993774
H	3.042762	-1.081287	1.819509
O	-3.551562	-0.292093	-0.074898
H	-3.526020	-1.183717	0.315382
H	-3.197775	-0.395205	-0.974283
O	-1.133484	-3.668155	-0.505259
H	-1.010289	-3.371193	-1.416781
H	-0.476738	-3.173831	0.023815
O	-0.503327	-2.531271	-3.275796
H	-0.482208	-3.093829	-4.051134
H	0.369228	-2.072256	-3.227710
O	3.994711	1.338667	-0.219611
H	4.016148	0.428730	-0.639970
H	4.826564	1.763355	-0.436400
O	0.579336	1.812994	1.917184
H	-0.280121	1.465741	1.589250
H	0.925338	2.307136	1.156352
O	-2.399005	0.989783	3.835671
H	-1.641027	1.527735	4.165738
H	-3.113087	1.104812	4.463973

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	H2	0.975745
O1	H3	0.970054
H4	O15	0.999605
H5	O13	0.978361
H6	O17	0.979858
O7	H11	0.973073
O7	H8	0.973886
O9	H12	0.978419
O9	H10	0.964486
O13	H14	0.973121
O15	H16	0.958909
O17	H18	0.994469
O19	H21	0.976895
O19	H20	0.981352
O22	H24	0.991721
O22	H23	0.979242
O25	H26	0.968497
O25	H27	0.997937
O28	H29	0.969846
O28	H30	0.964992
O31	H32	0.995103
O31	H33	0.958231
O34	H35	0.979356
O34	H36	0.959129
O37	H39	0.970081
O37	H38	0.969548
O40	H42	0.981302
O40	H41	0.989060
O43	H44	0.958886
O43	H45	1.000516
O46	H48	0.971952
O46	H47	0.973635
O49	H51	0.977543
O49	H50	0.966559
O52	H53	0.958158
O52	H54	0.987096
O55	H57	0.958821
O55	H56	1.002570
O58	H60	0.970958
O58	H59	0.983256
O61	H63	0.958075
O61	H62	0.986340

Total SCF energy

	Value	Units
Total Energy	-1602.01290703	Eh
Nuclear Repulsion	2626.64911535	Eh
Electronic Energy	-4228.66202238	Eh
One Electron Energy	-7452.54636721	Eh
Two Electron Energy	3223.88434483	Eh
Potential Energy	-3194.08698487	Eh
Kinetic Energy	1592.07407784	Eh
Virial Ratio	2.00624269

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.02971	-0.03189	-0.06160
y	-0.45572	-0.00484	-0.46056
z	0.02425	0.18804	0.21229
μ [Debye]			1.29850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.01290703	Eh
Dispersion correction	-0.0323044	Eh
Final Single Point Energy	-1601.8296917	Eh
Nuclear Repulsion	2626.64911535	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF137_orca
O	3.955583	-1.078141	-1.176259
H	3.261150	-1.162479	-1.856486
H	3.657266	-1.597423	-0.413165
H	-1.503069	2.537830	-2.459579
H	-1.948409	0.420845	-2.896729
H	-0.667195	-0.156290	-1.222538
O	3.052862	0.456098	2.282644
H	2.144806	0.806274	2.248635
O	-1.360681	3.255232	-1.012205
H	-0.410581	3.332453	-0.865375
H	3.513630	0.897739	1.548140
H	-1.694351	2.724902	-0.260670
O	-2.038798	-0.404259	-2.378854
H	-1.668071	-1.144020	-2.890972
O	-1.522337	2.068568	-3.341924
H	-2.092104	2.588027	-3.912038
O	0.213598	-0.100452	-0.796819
H	0.214521	-0.730110	-0.027169
O	1.461199	2.318505	-0.759862
H	1.017569	1.443377	-0.781836
H	2.407673	2.119030	-0.623858
O	0.297258	-1.934229	1.059136
H	1.231118	-2.085692	1.311615
H	-0.257234	-1.784166	1.867533
O	-1.998002	1.491251	1.059388
H	-2.391803	1.610722	1.936081
H	-2.544449	0.769120	0.640019
O	1.298970	1.586697	-3.754825
H	0.343557	1.742741	-3.812736
H	1.550083	2.048805	-2.945730
O	-3.160894	-2.836506	0.956639
H	-2.463469	-3.201561	0.347844
H	-3.834698	-3.512540	1.041499
O	-0.244301	2.468463	4.417888
H	0.144572	2.422941	3.520293
H	0.401449	2.050512	4.990834
O	-1.481141	-1.663919	3.000261
H	-2.195290	-2.079139	2.492636
H	-1.803136	-0.787377	3.262934
O	1.662157	-1.001871	-2.824195
H	1.185677	-0.713657	-2.006854
H	1.646993	-0.178168	-3.357347
O	2.968456	-1.994919	1.416652
H	3.446592	-2.594530	1.992256
H	3.044197	-1.082036	1.818786
O	-3.553023	-0.291672	-0.073864
H	-3.526479	-1.183273	0.316462
H	-3.199478	-0.394737	-0.973324
O	-1.133502	-3.668123	-0.504074
H	-1.010552	-3.372181	-1.415986
H	-0.476194	-3.173685	0.024121
O	-0.503302	-2.532301	-3.275372
H	-0.483373	-3.094416	-4.051065
H	0.368345	-2.071439	-3.230050
O	3.995400	1.339079	-0.219236
H	4.017705	0.429383	-0.639919
H	4.826817	1.764640	-0.435975
O	0.579053	1.810938	1.917656
H	-0.280389	1.464603	1.589022
H	0.924591	2.307253	1.158110
O	-2.402119	0.991597	3.834322
H	-1.643419	1.527533	4.165817
H	-3.116279	1.106455	4.462593

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	H2	0.975735
O1	H3	0.970031
H4	O15	0.999555
H5	O13	0.978346
H6	O17	0.979873
O7	H11	0.973062
O7	H8	0.973830
O9	H12	0.978463
O9	H10	0.964475
O13	H14	0.973113
O15	H16	0.958907
O17	H18	0.994400
O19	H21	0.976781
O19	H20	0.981397
O22	H24	0.991709
O22	H23	0.979174
O25	H26	0.968475
O25	H27	0.997972
O28	H29	0.969803
O28	H30	0.965006
O31	H32	0.995137
O31	H33	0.958246
O34	H35	0.979271
O34	H36	0.959137
O37	H39	0.970053
O37	H38	0.969587
O40	H42	0.981309
O40	H41	0.989013
O43	H44	0.958889
O43	H45	1.000402
O46	H48	0.971928
O46	H47	0.973659
O49	H51	0.977503
O49	H50	0.966583
O52	H53	0.958160
O52	H54	0.987024
O55	H57	0.958818
O55	H56	1.002506
O58	H60	0.970894
O58	H59	0.983152
O61	H63	0.958093
O61	H62	0.986277

Total SCF energy

	Value	Units
Total Energy	-1602.01283527	Eh
Nuclear Repulsion	2626.41185206	Eh
Electronic Energy	-4228.42468733	Eh
One Electron Energy	-7452.07666890	Eh
Two Electron Energy	3223.65198156	Eh
Potential Energy	-3194.08747952	Eh
Kinetic Energy	1592.07464424	Eh
Virial Ratio	2.00624229

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.02879	-0.03231	-0.06110
y	-0.45264	-0.00711	-0.45975
z	0.00136	0.18967	0.19102
μ [Debye]			1.27495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.01283527	Eh
Dispersion correction	-0.03229651	Eh
Final Single Point Energy	-1601.82969699	Eh
Nuclear Repulsion	2626.41185206	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF137_orca
O	3.955813	-1.077937	-1.177137
H	3.261128	-1.162680	-1.857018
H	3.657893	-1.597008	-0.413754
H	-1.503095	2.537808	-2.459436
H	-1.948131	0.420822	-2.896688
H	-0.667236	-0.157049	-1.222525
O	3.053334	0.455954	2.282127
H	2.145234	0.806018	2.248398
O	-1.360658	3.255295	-1.012243
H	-0.410561	3.332656	-0.865470
H	3.513829	0.897760	1.547543
H	-1.694241	2.725053	-0.260586
O	-2.039045	-0.404107	-2.378649
H	-1.668325	-1.144074	-2.890457
O	-1.522253	2.068583	-3.341816
H	-2.092212	2.587897	-3.911855
O	0.213637	-0.100837	-0.797035
H	0.214910	-0.730254	-0.027202
O	1.460934	2.318165	-0.762747
H	1.018300	1.442490	-0.779943
H	2.406843	2.120774	-0.620026
O	0.297855	-1.934154	1.059562
H	1.231815	-2.085551	1.311514
H	-0.256142	-1.784467	1.868281
O	-1.998514	1.491568	1.059054
H	-2.392520	1.611309	1.935625
H	-2.545001	0.769406	0.639766
O	1.299141	1.587267	-3.754415
H	0.343548	1.742282	-3.812412
H	1.549605	2.049194	-2.945029
O	-3.160442	-2.835794	0.957218
H	-2.464158	-3.199655	0.346378
H	-3.833900	-3.512109	1.042610
O	-0.244577	2.467944	4.417979
H	0.144854	2.422311	3.520624
H	0.400182	2.048711	4.991072
O	-1.481259	-1.663007	2.999592
H	-2.196117	-2.079318	2.493890
H	-1.804123	-0.787065	3.263230
O	1.662260	-1.001750	-2.824759
H	1.185988	-0.713942	-2.007128
H	1.646626	-0.177942	-3.357668
O	2.969291	-1.995225	1.416075
H	3.447612	-2.594719	1.991644
H	3.044469	-1.082381	1.818428
O	-3.553656	-0.291563	-0.073764
H	-3.527054	-1.183167	0.316495
H	-3.199909	-0.394673	-0.973147
O	-1.133299	-3.668367	-0.503370
H	-1.010884	-3.372496	-1.415380
H	-0.475989	-3.173472	0.024421
O	-0.503494	-2.532145	-3.275587
H	-0.483502	-3.094442	-4.051129
H	0.368721	-2.072486	-3.229375
O	3.995306	1.339376	-0.220418
H	4.019634	0.428874	-0.639093
H	4.826755	1.765334	-0.436263
O	0.578558	1.810736	1.917783
H	-0.280160	1.463785	1.588034
H	0.925789	2.305421	1.157889
O	-2.402914	0.992405	3.833725
H	-1.644268	1.527817	4.166099
H	-3.117526	1.107136	4.461468

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	H2	0.975708
O1	H3	0.970023
H4	O15	0.999567
H5	O13	0.978334
H6	O17	0.979867
O7	H11	0.973068
O7	H8	0.973821
O9	H12	0.978480
O9	H10	0.964475
O13	H14	0.973104
O15	H16	0.958898
O17	H18	0.994389
O19	H21	0.976768
O19	H20	0.981340
O22	H24	0.991638
O22	H23	0.979123
O25	H26	0.968481
O25	H27	0.997982
O28	H29	0.969820
O28	H30	0.964995
O31	H32	0.995154
O31	H33	0.958248
O34	H35	0.979278
O34	H36	0.959117
O37	H39	0.970062
O37	H38	0.969573
O40	H42	0.981273
O40	H41	0.989034
O43	H44	0.958887
O43	H45	1.000412
O46	H48	0.971935
O46	H47	0.973636
O49	H51	0.977518
O49	H50	0.966585
O52	H53	0.958146
O52	H54	0.987006
O55	H57	0.958820
O55	H56	1.002444
O58	H60	0.970938
O58	H59	0.983110
O61	H63	0.958068
O61	H62	0.986247

Total SCF energy

	Value	Units
Total Energy	-1602.01283295	Eh
Nuclear Repulsion	2626.37625330	Eh
Electronic Energy	-4228.38908625	Eh
One Electron Energy	-7452.00555319	Eh
Two Electron Energy	3223.61646694	Eh
Potential Energy	-3194.08766644	Eh
Kinetic Energy	1592.07483349	Eh
Virial Ratio	2.00624217

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.02777	-0.03235	-0.06011
y	-0.45855	-0.00647	-0.46502
z	0.01622	0.18903	0.20525
μ [Debye]			1.30101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.01283295	Eh
Dispersion correction	-0.0322952	Eh
Final Single Point Energy	-1601.82970032	Eh
Nuclear Repulsion	2626.3762533	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF137_orca
O	3.955813	-1.077937	-1.177137
H	3.261128	-1.162680	-1.857018
H	3.657893	-1.597008	-0.413754
H	-1.503095	2.537808	-2.459436
H	-1.948131	0.420822	-2.896688
H	-0.667236	-0.157049	-1.222525
O	3.053334	0.455954	2.282127
H	2.145234	0.806018	2.248398
O	-1.360658	3.255295	-1.012243
H	-0.410561	3.332656	-0.865470
H	3.513829	0.897760	1.547543
H	-1.694241	2.725053	-0.260586
O	-2.039045	-0.404107	-2.378649
H	-1.668325	-1.144074	-2.890457
O	-1.522253	2.068583	-3.341816
H	-2.092212	2.587897	-3.911855
O	0.213637	-0.100837	-0.797035
H	0.214910	-0.730254	-0.027202
O	1.460934	2.318165	-0.762747
H	1.018300	1.442490	-0.779943
H	2.406843	2.120774	-0.620026
O	0.297855	-1.934154	1.059562
H	1.231815	-2.085551	1.311514
H	-0.256142	-1.784467	1.868281
O	-1.998514	1.491568	1.059054
H	-2.392520	1.611309	1.935625
H	-2.545001	0.769406	0.639766
O	1.299141	1.587267	-3.754415
H	0.343548	1.742282	-3.812412
H	1.549605	2.049194	-2.945029
O	-3.160442	-2.835794	0.957218
H	-2.464158	-3.199655	0.346378
H	-3.833900	-3.512109	1.042610
O	-0.244577	2.467944	4.417979
H	0.144854	2.422311	3.520624
H	0.400182	2.048711	4.991072
O	-1.481259	-1.663007	2.999592
H	-2.196117	-2.079318	2.493890
H	-1.804123	-0.787065	3.263230
O	1.662260	-1.001750	-2.824759
H	1.185988	-0.713942	-2.007128
H	1.646626	-0.177942	-3.357668
O	2.969291	-1.995225	1.416075
H	3.447612	-2.594719	1.991644
H	3.044469	-1.082381	1.818428
O	-3.553656	-0.291563	-0.073764
H	-3.527054	-1.183167	0.316495
H	-3.199909	-0.394673	-0.973147
O	-1.133299	-3.668367	-0.503370
H	-1.010884	-3.372496	-1.415380
H	-0.475989	-3.173472	0.024421
O	-0.503494	-2.532145	-3.275587
H	-0.483502	-3.094442	-4.051129
H	0.368721	-2.072486	-3.229375
O	3.995306	1.339376	-0.220418
H	4.019634	0.428874	-0.639093
H	4.826755	1.765334	-0.436263
O	0.578558	1.810736	1.917783
H	-0.280160	1.463785	1.588034
H	0.925789	2.305421	1.157889
O	-2.402914	0.992405	3.833725
H	-1.644268	1.527817	4.166099
H	-3.117526	1.107136	4.461468

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	H2	0.975708
O1	H3	0.970023
H4	O15	0.999567
H5	O13	0.978334
H6	O17	0.979867
O7	H11	0.973068
O7	H8	0.973821
O9	H12	0.978480
O9	H10	0.964475
O13	H14	0.973104
O15	H16	0.958898
O17	H18	0.994389
O19	H21	0.976768
O19	H20	0.981340
O22	H24	0.991638
O22	H23	0.979123
O25	H26	0.968481
O25	H27	0.997982
O28	H29	0.969820
O28	H30	0.964995
O31	H32	0.995154
O31	H33	0.958248
O34	H35	0.979278
O34	H36	0.959117
O37	H39	0.970062
O37	H38	0.969573
O40	H42	0.981273
O40	H41	0.989034
O43	H44	0.958887
O43	H45	1.000412
O46	H48	0.971935
O46	H47	0.973636
O49	H51	0.977518
O49	H50	0.966585
O52	H53	0.958146
O52	H54	0.987006
O55	H57	0.958820
O55	H56	1.002444
O58	H60	0.970938
O58	H59	0.983110
O61	H63	0.958068
O61	H62	0.986247

Total SCF energy

	Value	Units
Total Energy	-1602.01283353	Eh
Nuclear Repulsion	2626.37625330	Eh
Electronic Energy	-4228.38908683	Eh
One Electron Energy	-7452.00554481	Eh
Two Electron Energy	3223.61645798	Eh
Potential Energy	-3194.08769585	Eh
Kinetic Energy	1592.07486232	Eh
Virial Ratio	2.00624215

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.02777	-0.03236	-0.06013
y	-0.45855	-0.00643	-0.46498
z	0.01622	0.18894	0.20515
μ [Debye]			1.30082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.01283353	Eh
Dispersion correction	-0.0322952	Eh
Final Single Point Energy	-1601.8297009	Eh
Nuclear Repulsion	2626.3762533	Eh

Report data

This HTML file

Title:	/21H2O/21-agua/Neutral/gas CONF137_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495567
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 )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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

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

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges