/20H2O/water CONF126

JOB |

Atomic coordinates [Å]

60
/20H2O/water CONF126_orca
O	-3.160597	-2.192778	-0.524595
H	-2.945032	-2.217532	-1.492664
H	-4.029748	-2.597462	-0.438154
H	1.522395	-2.293806	1.047987
H	-2.642133	0.069277	1.538508
H	-1.110314	-3.130176	2.308888
O	-0.880116	2.206435	-3.097494
H	-1.325559	2.427812	-3.921689
O	-0.548393	3.646516	1.190620
H	-0.548753	2.980416	1.902217
H	-0.758241	1.226940	-3.113133
H	-1.247865	3.359474	0.563782
O	-2.838703	0.278294	0.600476
H	-3.040911	-0.581639	0.173697
O	1.206188	-2.288359	0.122623
H	0.709618	-1.448481	0.045418
O	-0.951764	-2.728897	3.193401
H	0.011632	-2.558525	3.195709
O	-2.387304	2.755489	-0.659955
H	-2.587694	1.887010	-0.268147
H	-1.871549	2.559488	-1.460315
O	-0.145550	1.635075	3.154635
H	-0.818009	0.913636	3.155269
H	-0.220174	2.045163	4.022519
O	-1.996039	-0.326719	3.113311
H	-1.611054	-1.250212	3.148223
H	-2.615903	-0.268481	3.847671
O	3.591791	0.795596	-2.546485
H	3.688962	0.757010	-1.585621
H	2.962416	1.525176	-2.692997
O	1.339393	2.280916	-0.121304
H	0.726234	2.901559	0.343239
H	1.462622	2.604303	-1.037345
O	-2.453179	-2.235380	-3.093410
H	-1.704316	-1.594383	-3.053185
H	-2.032996	-3.094647	-3.202225
O	-1.168652	-3.751503	0.656652
H	-1.876331	-3.223151	0.239494
H	-0.339760	-3.316176	0.380136
O	3.308060	0.574999	0.561798
H	2.614231	1.242314	0.363592
H	2.889910	-0.266397	0.344967
O	-0.195951	0.037089	-0.202223
H	0.307284	0.883628	-0.167956
H	-1.096529	0.210174	0.143465
O	1.696900	2.860176	-2.775721
H	1.871366	3.776852	-3.010161
H	0.755115	2.686056	-3.009588
O	1.739009	-2.190903	2.864132
H	2.424181	-2.724489	3.278011
H	1.969362	-1.245339	3.057118
O	-0.472343	-0.436073	-2.818493
H	-0.443841	-0.299140	-1.839142
H	0.429906	-0.784771	-3.009479
O	2.333288	0.372197	3.240796
H	1.470696	0.832010	3.185588
H	2.751320	0.521158	2.373435
O	2.059911	-1.440657	-2.900462
H	2.005881	-1.805971	-2.008946
H	2.623500	-0.640942	-2.799820

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	0.992088
O1	H3	0.962634
H4	O15	0.977914
H5	O13	0.980934
H6	O17	0.984137
O7	H8	0.962665
O7	H11	0.987172
O9	H12	0.982130
O9	H10	0.974710
O13	H14	0.981078
O15	H16	0.978743
O17	H18	0.978347
O19	H21	0.972109
O19	H20	0.973615
O22	H24	0.962789
O22	H23	0.986243
O25	H26	1.001135
O25	H27	0.962760
O28	H30	0.974611
O28	H29	0.966535
O31	H32	0.988414
O31	H33	0.979232
O34	H35	0.986555
O34	H36	0.962670
O37	H39	0.976234
O37	H38	0.976722
O40	H41	0.982850
O40	H42	0.964268
O43	H44	0.985418
O43	H45	0.980051
O46	H47	0.962131
O46	H48	0.985886
O49	H51	0.992168
O49	H50	0.962014
O52	H53	0.989288
O52	H54	0.985961
O55	H57	0.974297
O55	H56	0.979051
O58	H60	0.983517
O58	H59	0.964974

Solvation input


CPCM Dielectric	-0.13131424Eh
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	-1525.80766505	Eh
Nuclear Repulsion	2408.11294125	Eh
Electronic Energy	-3933.92060630	Eh
One Electron Energy	-6907.41211233	Eh
Two Electron Energy	2973.49150603	Eh
Potential Energy	-3041.88803923	Eh
Kinetic Energy	1516.08037418	Eh
Virial Ratio	2.00641608

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.51655	-0.26577	-1.78231
y	0.30357	0.36784	0.67141
z	0.52585	-0.25050	0.27535
μ [Debye]			4.89139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1525.80766505	Eh
Dispersion correction	-0.03020066	Eh
Final Single Point Energy	-1525.63525517	Eh
CPCM Dielectric	-0.13131424	Eh
Nuclear Repulsion	2408.11294125	Eh

JOB |

Atomic coordinates [Å]

60
/20H2O/water CONF126_orca
O	-3.163088	-2.196071	-0.523023
H	-2.946571	-2.216982	-1.490884
H	-4.034975	-2.595258	-0.440341
H	1.519750	-2.296211	1.048319
H	-2.641288	0.067971	1.538046
H	-1.112063	-3.129495	2.311170
O	-0.880237	2.207732	-3.098184
H	-1.325946	2.429576	-3.922097
O	-0.548864	3.646465	1.190356
H	-0.548950	2.980232	1.901954
H	-0.756323	1.228640	-3.115171
H	-1.248809	3.358030	0.564658
O	-2.837622	0.276009	0.599698
H	-3.042061	-0.584400	0.175296
O	1.207817	-2.289370	0.122219
H	0.709461	-1.450186	0.045675
O	-0.950569	-2.728602	3.195027
H	0.012688	-2.558599	3.194541
O	-2.388423	2.755658	-0.660120
H	-2.586538	1.886192	-0.269751
H	-1.872441	2.561408	-1.460705
O	-0.145677	1.635806	3.155950
H	-0.817986	0.914370	3.157208
H	-0.220919	2.045999	4.023802
O	-1.995976	-0.326533	3.113164
H	-1.610564	-1.249499	3.150202
H	-2.617172	-0.267398	3.846315
O	3.592374	0.796880	-2.548776
H	3.690677	0.759330	-1.587993
H	2.961623	1.525062	-2.695544
O	1.339720	2.280977	-0.122010
H	0.726713	2.900820	0.343810
H	1.461186	2.605090	-1.038115
O	-2.452354	-2.236322	-3.090846
H	-1.704852	-1.593828	-3.051812
H	-2.030138	-3.094149	-3.200993
O	-1.169568	-3.749907	0.658018
H	-1.878701	-3.223416	0.240884
H	-0.341761	-3.314336	0.379410
O	3.308162	0.573710	0.565116
H	2.618483	1.242843	0.358707
H	2.890662	-0.266016	0.340548
O	-0.195650	0.036173	-0.203941
H	0.307205	0.882557	-0.168340
H	-1.096297	0.207437	0.142133
O	1.697008	2.861466	-2.776059
H	1.870838	3.778696	-3.008748
H	0.755093	2.688353	-3.010209
O	1.739770	-2.191548	2.863458
H	2.424869	-2.725228	3.277411
H	1.970154	-1.246265	3.057770
O	-0.470891	-0.435480	-2.819541
H	-0.442292	-0.299502	-1.839955
H	0.430847	-0.785464	-3.010210
O	2.332320	0.371598	3.242495
H	1.469505	0.830849	3.187643
H	2.750599	0.521249	2.375597
O	2.062483	-1.441767	-2.899783
H	2.006395	-1.804626	-2.007447
H	2.625051	-0.641485	-2.799332

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	0.992004
O1	H3	0.962483
H4	O15	0.977246
H5	O13	0.980981
H6	O17	0.983869
O7	H8	0.962655
O7	H11	0.987048
O9	H12	0.982149
O9	H10	0.974802
O13	H14	0.980926
O15	H16	0.979003
O17	H18	0.978144
O19	H21	0.972063
O19	H20	0.973452
O22	H24	0.962853
O22	H23	0.986139
O25	H26	1.000890
O25	H27	0.962752
O28	H30	0.974493
O28	H29	0.966529
O31	H32	0.988419
O31	H33	0.979312
O34	H35	0.986449
O34	H36	0.962427
O37	H39	0.976017
O37	H38	0.976762
O40	H41	0.982853
O40	H42	0.964301
O43	H44	0.985138
O43	H45	0.979930
O46	H47	0.962118
O46	H48	0.985900
O49	H51	0.992166
O49	H50	0.962046
O52	H53	0.989392
O52	H54	0.985888
O55	H57	0.974097
O55	H56	0.978964
O58	H60	0.983374
O58	H59	0.964923

Solvation input


CPCM Dielectric	-0.13136052Eh
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	-1525.80760110	Eh
Nuclear Repulsion	2407.75910221	Eh
Electronic Energy	-3933.56670330	Eh
One Electron Energy	-6906.70375537	Eh
Two Electron Energy	2973.13705206	Eh
Potential Energy	-3041.89299629	Eh
Kinetic Energy	1516.08539520	Eh
Virial Ratio	2.00641270

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.52848	-0.26771	-1.79619
y	0.31514	0.36960	0.68474
z	0.51358	-0.25184	0.26174
μ [Debye]			4.93113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1525.8076011	Eh
Dispersion correction	-0.03018998	Eh
Final Single Point Energy	-1525.63528476	Eh
CPCM Dielectric	-0.13136052	Eh
Nuclear Repulsion	2407.75910221	Eh

JOB |

Atomic coordinates [Å]

60
/20H2O/water CONF126_orca
O	-3.170600	-2.200973	-0.520595
H	-2.950235	-2.222880	-1.487406
H	-4.046110	-2.592908	-0.442815
H	1.518787	-2.298194	1.047391
H	-2.639457	0.063260	1.536863
H	-1.113185	-3.128975	2.316394
O	-0.880086	2.211140	-3.100344
H	-1.326282	2.433832	-3.923741
O	-0.549344	3.646181	1.191207
H	-0.550986	2.978393	1.901513
H	-0.756129	1.232334	-3.117912
H	-1.249348	3.357502	0.565612
O	-2.835423	0.271727	0.598442
H	-3.042580	-0.588678	0.175827
O	1.206428	-2.293403	0.122287
H	0.711563	-1.451935	0.044674
O	-0.948367	-2.727707	3.198994
H	0.014741	-2.558160	3.195269
O	-2.389492	2.756300	-0.660354
H	-2.586506	1.886033	-0.271910
H	-1.874016	2.562897	-1.461364
O	-0.145437	1.637094	3.159165
H	-0.817617	0.915781	3.160891
H	-0.222359	2.047387	4.026946
O	-1.995995	-0.325624	3.113256
H	-1.610555	-1.248037	3.151618
H	-2.619370	-0.266038	3.844497
O	3.593491	0.799946	-2.553422
H	3.694677	0.763723	-1.593018
H	2.962247	1.527534	-2.699822
O	1.340075	2.282020	-0.123470
H	0.725826	2.901338	0.341170
H	1.462285	2.606274	-1.039513
O	-2.450295	-2.236634	-3.085881
H	-1.702886	-1.594503	-3.046945
H	-2.027129	-3.093456	-3.197962
O	-1.175365	-3.747284	0.661214
H	-1.884967	-3.221681	0.243562
H	-0.347589	-3.313517	0.381085
O	3.311401	0.574134	0.562432
H	2.616427	1.239081	0.362133
H	2.895671	-0.267052	0.340085
O	-0.195229	0.034207	-0.207567
H	0.306833	0.880472	-0.170641
H	-1.096281	0.202490	0.138659
O	1.697342	2.865055	-2.776791
H	1.869235	3.783312	-3.006956
H	0.755613	2.692567	-3.012070
O	1.740997	-2.193509	2.862082
H	2.426422	-2.726808	3.276121
H	1.970891	-1.248432	3.058232
O	-0.467469	-0.433653	-2.822366
H	-0.438499	-0.297455	-1.842572
H	0.433863	-0.784176	-3.012449
O	2.331846	0.369990	3.243145
H	1.469008	0.829418	3.191545
H	2.748276	0.519882	2.375474
O	2.067626	-1.443803	-2.898697
H	2.010518	-1.803713	-2.005272
H	2.629023	-0.642889	-2.799271

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	0.991849
O1	H3	0.962383
H4	O15	0.976426
H5	O13	0.981068
H6	O17	0.983445
O7	H8	0.962635
O7	H11	0.986780
O9	H12	0.982197
O9	H10	0.974925
O13	H14	0.980721
O15	H16	0.979277
O17	H18	0.977925
O19	H21	0.971976
O19	H20	0.973174
O22	H24	0.962965
O22	H23	0.985962
O25	H26	1.000441
O25	H27	0.962736
O28	H30	0.974313
O28	H29	0.966399
O31	H32	0.988305
O31	H33	0.979393
O34	H35	0.986138
O34	H36	0.962172
O37	H39	0.975622
O37	H38	0.976845
O40	H41	0.982478
O40	H42	0.964294
O43	H44	0.984680
O43	H45	0.979840
O46	H47	0.962143
O46	H48	0.985881
O49	H51	0.992218
O49	H50	0.962104
O52	H53	0.989639
O52	H54	0.985595
O55	H57	0.974030
O55	H56	0.978890
O58	H60	0.983115
O58	H59	0.964886

Solvation input


CPCM Dielectric	-0.13155556Eh
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	-1525.80741316	Eh
Nuclear Repulsion	2406.87841435	Eh
Electronic Energy	-3932.68582751	Eh
One Electron Energy	-6904.94008765	Eh
Two Electron Energy	2972.25426013	Eh
Potential Energy	-3041.89838255	Eh
Kinetic Energy	1516.09096938	Eh
Virial Ratio	2.00640888

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.54185	-0.27128	-1.81313
y	0.31930	0.37332	0.69262
z	0.51477	-0.24864	0.26613
μ [Debye]			4.97958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1525.80741316	Eh
Dispersion correction	-0.0301638	Eh
Final Single Point Energy	-1525.63530739	Eh
CPCM Dielectric	-0.13155556	Eh
Nuclear Repulsion	2406.87841435	Eh

JOB |

Atomic coordinates [Å]

60
/20H2O/water CONF126_orca
O	-3.179061	-2.205403	-0.518910
H	-2.956817	-2.226964	-1.485270
H	-4.055756	-2.595252	-0.443240
H	1.518959	-2.300387	1.045734
H	-2.637287	0.059536	1.535926
H	-1.112621	-3.127582	2.320364
O	-0.880340	2.214564	-3.102538
H	-1.326348	2.437471	-3.925968
O	-0.549402	3.645965	1.190819
H	-0.551688	2.979042	1.901931
H	-0.755626	1.236078	-3.120468
H	-1.249939	3.357026	0.566000
O	-2.832803	0.267260	0.597161
H	-3.042318	-0.593295	0.175910
O	1.204962	-2.296035	0.120804
H	0.709756	-1.454943	0.043905
O	-0.946993	-2.727238	3.203128
H	0.016308	-2.557992	3.198963
O	-2.390399	2.756049	-0.660782
H	-2.587549	1.885497	-0.273356
H	-1.874472	2.563081	-1.461579
O	-0.145871	1.638373	3.161323
H	-0.818077	0.917147	3.162513
H	-0.223463	2.048190	4.029312
O	-1.996501	-0.324936	3.113767
H	-1.610151	-1.246677	3.153715
H	-2.621152	-0.265031	3.843874
O	3.595485	0.803851	-2.558595
H	3.697882	0.767278	-1.598514
H	2.964162	1.531540	-2.703977
O	1.340901	2.281448	-0.124725
H	0.727302	2.900062	0.341376
H	1.461792	2.607046	-1.040472
O	-2.447912	-2.237279	-3.081238
H	-1.701124	-1.594543	-3.042948
H	-2.023436	-3.093768	-3.192308
O	-1.181545	-3.746337	0.664139
H	-1.892376	-3.221435	0.247443
H	-0.353981	-3.312491	0.383626
O	3.312455	0.572075	0.565744
H	2.622423	1.239898	0.358628
H	2.895262	-0.267136	0.338712
O	-0.194934	0.032426	-0.210462
H	0.306996	0.878466	-0.172467
H	-1.096592	0.199836	0.135153
O	1.697326	2.869447	-2.777160
H	1.868192	3.788190	-3.006434
H	0.755755	2.696914	-3.012856
O	1.741672	-2.195764	2.861323
H	2.427600	-2.728651	3.275109
H	1.971194	-1.250666	3.057675
O	-0.463978	-0.431621	-2.825331
H	-0.433624	-0.293781	-1.845604
H	0.436653	-0.782774	-3.015858
O	2.329765	0.368200	3.245334
H	1.467422	0.828293	3.192649
H	2.748066	0.518268	2.378715
O	2.072624	-1.444754	-2.898339
H	2.016139	-1.803482	-2.004344
H	2.633032	-0.643078	-2.800383

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	0.991821
O1	H3	0.962446
H4	O15	0.976785
H5	O13	0.981150
H6	O17	0.983352
O7	H8	0.962625
O7	H11	0.986565
O9	H12	0.982159
O9	H10	0.974921
O13	H14	0.980767
O15	H16	0.979070
O17	H18	0.978065
O19	H21	0.971953
O19	H20	0.973051
O22	H24	0.963003
O22	H23	0.985915
O25	H26	1.000234
O25	H27	0.962722
O28	H30	0.974287
O28	H29	0.966219
O31	H32	0.988148
O31	H33	0.979398
O34	H35	0.986037
O34	H36	0.962336
O37	H39	0.975588
O37	H38	0.976954
O40	H41	0.982359
O40	H42	0.964297
O43	H44	0.984460
O43	H45	0.980032
O46	H47	0.962211
O46	H48	0.985838
O49	H51	0.992192
O49	H50	0.962125
O52	H53	0.989842
O52	H54	0.985264
O55	H57	0.973922
O55	H56	0.978824
O58	H60	0.983024
O58	H59	0.964937

Solvation input


CPCM Dielectric	-0.13158298Eh
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	-1525.80719127	Eh
Nuclear Repulsion	2405.95450215	Eh
Electronic Energy	-3931.76169342	Eh
One Electron Energy	-6903.10438009	Eh
Two Electron Energy	2971.34268667	Eh
Potential Energy	-3041.89332142	Eh
Kinetic Energy	1516.08613015	Eh
Virial Ratio	2.00641195

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.54020	-0.27374	-1.81394
y	0.33157	0.37542	0.70699
z	0.50795	-0.24917	0.25879
μ [Debye]			4.99201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1525.80719127	Eh
Dispersion correction	-0.03013625	Eh
Final Single Point Energy	-1525.63530339	Eh
CPCM Dielectric	-0.13158298	Eh
Nuclear Repulsion	2405.95450215	Eh

JOB |

Atomic coordinates [Å]

60
/20H2O/water CONF126_orca
O	-3.183518	-2.207545	-0.518148
H	-2.961580	-2.224537	-1.484759
H	-4.059339	-2.599599	-0.442698
H	1.516044	-2.303190	1.045558
H	-2.636168	0.058995	1.535779
H	-1.113840	-3.127254	2.323332
O	-0.880643	2.216304	-3.103447
H	-1.326302	2.439025	-3.927138
O	-0.549922	3.646507	1.190622
H	-0.549972	2.979407	1.901394
H	-0.753542	1.238193	-3.122546
H	-1.249936	3.357648	0.565342
O	-2.830954	0.264670	0.596406
H	-3.042491	-0.596137	0.176272
O	1.204045	-2.296546	0.119280
H	0.708429	-1.456024	0.042245
O	-0.947004	-2.726816	3.206029
H	0.016681	-2.558413	3.200880
O	-2.390767	2.754729	-0.660912
H	-2.586637	1.883825	-0.273502
H	-1.874596	2.563262	-1.461960
O	-0.145733	1.637898	3.160942
H	-0.818627	0.917253	3.161907
H	-0.223008	2.048671	4.028463
O	-1.997040	-0.324789	3.114402
H	-1.609905	-1.246242	3.155561
H	-2.621166	-0.264434	3.844917
O	3.597696	0.806775	-2.559578
H	3.697758	0.770302	-1.599282
H	2.965190	1.533349	-2.706102
O	1.340533	2.281047	-0.124749
H	0.726906	2.900011	0.340583
H	1.463024	2.606726	-1.040203
O	-2.446174	-2.238140	-3.078506
H	-1.700180	-1.594158	-3.041840
H	-2.021151	-3.094731	-3.188771
O	-1.184481	-3.746317	0.667203
H	-1.896285	-3.223571	0.249478
H	-0.357294	-3.312980	0.384099
O	3.313245	0.572448	0.563958
H	2.620487	1.238508	0.360738
H	2.897636	-0.268333	0.339927
O	-0.194824	0.032238	-0.211577
H	0.306632	0.878712	-0.173343
H	-1.096485	0.199560	0.134940
O	1.697228	2.872073	-2.777330
H	1.869047	3.790598	-3.006864
H	0.755456	2.699845	-3.012227
O	1.741825	-2.196678	2.861238
H	2.427592	-2.729508	3.275304
H	1.970671	-1.251445	3.057224
O	-0.462016	-0.430280	-2.826487
H	-0.431459	-0.294847	-1.846410
H	0.438025	-0.782107	-3.018142
O	2.330156	0.367353	3.244723
H	1.467867	0.827863	3.193135
H	2.747469	0.518268	2.377799
O	2.075992	-1.443751	-2.899630
H	2.017458	-1.802678	-2.005768
H	2.635905	-0.641797	-2.801119

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	0.991908
O1	H3	0.962529
H4	O15	0.977435
H5	O13	0.981155
H6	O17	0.983534
O7	H8	0.962644
O7	H11	0.986519
O9	H12	0.982056
O9	H10	0.974792
O13	H14	0.980943
O15	H16	0.978799
O17	H18	0.978302
O19	H21	0.971993
O19	H20	0.973101
O22	H24	0.962963
O22	H23	0.985960
O25	H26	1.000322
O25	H27	0.962719
O28	H30	0.974394
O28	H29	0.966184
O31	H32	0.988022
O31	H33	0.979350
O34	H35	0.986187
O34	H36	0.962575
O37	H39	0.975791
O37	H38	0.976945
O40	H41	0.982267
O40	H42	0.964279
O43	H44	0.984601
O43	H45	0.980338
O46	H47	0.962235
O46	H48	0.985786
O49	H51	0.992092
O49	H50	0.962099
O52	H53	0.989862
O52	H54	0.985184
O55	H57	0.973901
O55	H56	0.978914
O58	H60	0.983025
O58	H59	0.965010

Solvation input


CPCM Dielectric	-0.13148184Eh
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	-1525.80712584	Eh
Nuclear Repulsion	2405.54549887	Eh
Electronic Energy	-3931.35262471	Eh
One Electron Energy	-6902.29640663	Eh
Two Electron Energy	2970.94378193	Eh
Potential Energy	-3041.88795480	Eh
Kinetic Energy	1516.08082896	Eh
Virial Ratio	2.00641542

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.54567	-0.27649	-1.82217
y	0.32934	0.37434	0.70368
z	0.51050	-0.24733	0.26317
μ [Debye]			5.00981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1525.80712584	Eh
Dispersion correction	-0.03012461	Eh
Final Single Point Energy	-1525.63531003	Eh
CPCM Dielectric	-0.13148184	Eh
Nuclear Repulsion	2405.54549887	Eh

JOB |

Atomic coordinates [Å]

60
/20H2O/water CONF126_orca
O	-3.183518	-2.207545	-0.518148
H	-2.961580	-2.224537	-1.484759
H	-4.059339	-2.599599	-0.442698
H	1.516044	-2.303190	1.045558
H	-2.636168	0.058995	1.535779
H	-1.113840	-3.127254	2.323332
O	-0.880643	2.216304	-3.103447
H	-1.326302	2.439025	-3.927138
O	-0.549922	3.646507	1.190622
H	-0.549972	2.979407	1.901394
H	-0.753542	1.238193	-3.122546
H	-1.249936	3.357648	0.565342
O	-2.830954	0.264670	0.596406
H	-3.042491	-0.596137	0.176272
O	1.204045	-2.296546	0.119280
H	0.708429	-1.456024	0.042245
O	-0.947004	-2.726816	3.206029
H	0.016681	-2.558413	3.200880
O	-2.390767	2.754729	-0.660912
H	-2.586637	1.883825	-0.273502
H	-1.874596	2.563262	-1.461960
O	-0.145733	1.637898	3.160942
H	-0.818627	0.917253	3.161907
H	-0.223008	2.048671	4.028463
O	-1.997040	-0.324789	3.114402
H	-1.609905	-1.246242	3.155561
H	-2.621166	-0.264434	3.844917
O	3.597696	0.806775	-2.559578
H	3.697758	0.770302	-1.599282
H	2.965190	1.533349	-2.706102
O	1.340533	2.281047	-0.124749
H	0.726906	2.900011	0.340583
H	1.463024	2.606726	-1.040203
O	-2.446174	-2.238140	-3.078506
H	-1.700180	-1.594158	-3.041840
H	-2.021151	-3.094731	-3.188771
O	-1.184481	-3.746317	0.667203
H	-1.896285	-3.223571	0.249478
H	-0.357294	-3.312980	0.384099
O	3.313245	0.572448	0.563958
H	2.620487	1.238508	0.360738
H	2.897636	-0.268333	0.339927
O	-0.194824	0.032238	-0.211577
H	0.306632	0.878712	-0.173343
H	-1.096485	0.199560	0.134940
O	1.697228	2.872073	-2.777330
H	1.869047	3.790598	-3.006864
H	0.755456	2.699845	-3.012227
O	1.741825	-2.196678	2.861238
H	2.427592	-2.729508	3.275304
H	1.970671	-1.251445	3.057224
O	-0.462016	-0.430280	-2.826487
H	-0.431459	-0.294847	-1.846410
H	0.438025	-0.782107	-3.018142
O	2.330156	0.367353	3.244723
H	1.467867	0.827863	3.193135
H	2.747469	0.518268	2.377799
O	2.075992	-1.443751	-2.899630
H	2.017458	-1.802678	-2.005768
H	2.635905	-0.641797	-2.801119

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	0.991908
O1	H3	0.962529
H4	O15	0.977435
H5	O13	0.981155
H6	O17	0.983534
O7	H8	0.962644
O7	H11	0.986519
O9	H12	0.982056
O9	H10	0.974792
O13	H14	0.980943
O15	H16	0.978799
O17	H18	0.978302
O19	H21	0.971993
O19	H20	0.973101
O22	H24	0.962963
O22	H23	0.985960
O25	H26	1.000322
O25	H27	0.962719
O28	H30	0.974394
O28	H29	0.966184
O31	H32	0.988022
O31	H33	0.979350
O34	H35	0.986187
O34	H36	0.962575
O37	H39	0.975791
O37	H38	0.976945
O40	H41	0.982267
O40	H42	0.964279
O43	H44	0.984601
O43	H45	0.980338
O46	H47	0.962235
O46	H48	0.985786
O49	H51	0.992092
O49	H50	0.962099
O52	H53	0.989862
O52	H54	0.985184
O55	H57	0.973901
O55	H56	0.978914
O58	H60	0.983025
O58	H59	0.965010

Solvation input


CPCM Dielectric	-0.13148997Eh
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	-1525.80717139	Eh
Nuclear Repulsion	2405.54549887	Eh
Electronic Energy	-3931.35267026	Eh
One Electron Energy	-6902.29720486	Eh
Two Electron Energy	2970.94453460	Eh
Potential Energy	-3041.88860750	Eh
Kinetic Energy	1516.08143611	Eh
Virial Ratio	2.00641505

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.54567	-0.27715	-1.82282
y	0.32934	0.37426	0.70360
z	0.51050	-0.24693	0.26357
μ [Debye]			5.01142

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1525.80717139	Eh
Dispersion correction	-0.03012461	Eh
Final Single Point Energy	-1525.63535558	Eh
CPCM Dielectric	-0.13148997	Eh
Nuclear Repulsion	2405.54549887	Eh

Report data

This HTML file

Title:	/20H2O/water CONF126_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497071
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H40O20
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