/15H2O/15-agua/water CONF84

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF84_orca
O	-0.060931	-3.356659	-1.329643
H	-2.601008	2.141500	1.839372
H	0.333878	1.730591	-0.975312
O	-0.134819	-1.182830	2.958370
H	0.111261	-0.229350	3.092329
O	-0.090342	4.526534	0.804123
H	-0.704964	3.838727	1.099714
H	0.221088	-1.670799	3.706063
H	0.477189	4.073183	0.180812
O	-1.684836	2.265660	1.575234
H	-1.520746	1.631716	0.839004
O	1.159543	2.214042	-1.192277
H	1.643751	1.585839	-1.759997
O	-0.941888	0.649023	-0.427204
H	-0.376835	-0.097421	-0.126384
H	-1.517082	0.276399	-1.135470
O	0.690792	-1.419090	0.398421
H	1.635560	-1.163997	0.295691
H	0.501236	-1.443170	1.361022
O	2.415006	1.790374	1.171882
H	1.950237	2.016268	0.329028
H	3.008668	2.528214	1.341128
O	-2.712743	-2.664551	-0.547643
H	-3.512448	-3.198230	-0.529047
H	-2.672306	-2.213248	0.325728
O	-2.665786	-1.292471	1.823584
H	-2.690281	-0.397321	1.472036
H	-1.805918	-1.335846	2.288167
O	-2.379531	-0.587451	-2.378175
H	-2.609531	-1.343319	-1.802798
H	-1.571190	-0.878844	-2.836477
O	3.258673	-0.624131	-0.069471
H	3.057578	-0.408893	-1.000488
H	3.153799	0.223932	0.396861
O	2.320143	0.072464	-2.600454
H	2.872117	0.174012	-3.381581
H	1.570478	-0.504593	-2.869645
O	0.178340	-1.492536	-3.259538
H	0.122632	-2.232305	-2.603273
H	0.263532	-1.916823	-4.119407
O	0.441466	1.403592	3.138927
H	1.159669	1.546491	2.491941
H	-1.016365	-3.309055	-1.153594
H	-0.353172	1.753850	2.689960
H	0.305871	-2.763795	-0.638144

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	H43	0.972684
O1	H45	0.981938
H2	O10	0.961538
H3	O12	0.981082
O4	H5	0.993793
O4	H8	0.961160
O6	H7	0.968614
O6	H9	0.957150
O10	H11	0.985315
O12	H13	0.975399
O14	H15	0.983339
O14	H16	0.985565
O17	H18	0.983978
O17	H19	0.981383
O20	H22	0.962022
O20	H21	0.988656
O23	H25	0.983914
O23	H24	0.961607
O26	H27	0.962018
O26	H28	0.978311
O29	H31	0.973841
O29	H30	0.977392
O32	H33	0.976504
O32	H34	0.973486
O35	H36	0.961845
O35	H37	0.983594
O38	H39	0.990477
O38	H40	0.962628
O41	H42	0.977152
O41	H44	0.977600

Solvation input


CPCM Dielectric	-0.10618688Eh
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	-1144.34026302	Eh
Nuclear Repulsion	1474.82944449	Eh
Electronic Energy	-2619.16970751	Eh
One Electron Energy	-4518.85148865	Eh
Two Electron Energy	1899.68178114	Eh
Potential Energy	-2281.42459854	Eh
Kinetic Energy	1137.08433552	Eh
Virial Ratio	2.00638117

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.12442	-0.11057	-0.23499
y	-1.82306	-0.48110	-2.30416
z	-1.09458	-0.03596	-1.13054
μ [Debye]			6.55098

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34026302	Eh
Dispersion correction	-0.02142984	Eh
Final Single Point Energy	-1144.21648087	Eh
CPCM Dielectric	-0.10618688	Eh
Nuclear Repulsion	1474.82944449	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF84_orca
O	-0.062837	-3.354401	-1.329701
H	-2.599534	2.132863	1.841107
H	0.335145	1.732296	-0.975791
O	-0.131993	-1.184471	2.957895
H	0.103651	-0.228913	3.097432
O	-0.090954	4.522365	0.807905
H	-0.709489	3.831472	1.088814
H	0.222955	-1.671043	3.707942
H	0.482509	4.074429	0.181028
O	-1.683940	2.263320	1.575967
H	-1.519367	1.635694	0.834771
O	1.160877	2.215470	-1.193068
H	1.644751	1.586526	-1.760399
O	-0.939035	0.648541	-0.427409
H	-0.377262	-0.100023	-0.124948
H	-1.516284	0.275955	-1.134317
O	0.690277	-1.417992	0.397290
H	1.634889	-1.162283	0.295066
H	0.500724	-1.442444	1.359662
O	2.414101	1.792591	1.171942
H	1.951764	2.018967	0.328013
H	3.011580	2.527991	1.340264
O	-2.715112	-2.665104	-0.548083
H	-3.516332	-3.196841	-0.527896
H	-2.672064	-2.212719	0.324850
O	-2.663534	-1.296532	1.822036
H	-2.705812	-0.395213	1.485986
H	-1.801169	-1.332606	2.280970
O	-2.377461	-0.587204	-2.376766
H	-2.609099	-1.342762	-1.801754
H	-1.570802	-0.881308	-2.836070
O	3.258302	-0.620604	-0.066518
H	3.056790	-0.405745	-0.997461
H	3.151518	0.227303	0.399674
O	2.320437	0.073238	-2.601086
H	2.873455	0.171805	-3.381943
H	1.570798	-0.503614	-2.870652
O	0.179433	-1.493311	-3.261534
H	0.120679	-2.232653	-2.604750
H	0.265013	-1.918603	-4.120920
O	0.443714	1.402541	3.138039
H	1.162413	1.544605	2.491425
H	-1.018120	-3.306644	-1.153724
H	-0.350172	1.752855	2.687872
H	0.304401	-2.762114	-0.637804

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	H43	0.972530
O1	H45	0.982033
H2	O10	0.962097
H3	O12	0.981071
O4	H5	0.994027
O4	H8	0.961931
O6	H7	0.968932
O6	H9	0.960459
O10	H11	0.985074
O12	H13	0.975484
O14	H15	0.983575
O14	H16	0.985777
O17	H18	0.983935
O17	H19	0.981167
O20	H22	0.962355
O20	H21	0.988543
O23	H25	0.984133
O23	H24	0.961824
O26	H27	0.962857
O26	H28	0.977545
O29	H31	0.973733
O29	H30	0.977324
O32	H33	0.976436
O32	H34	0.973491
O35	H36	0.961916
O35	H37	0.983556
O38	H39	0.990678
O38	H40	0.962674
O41	H42	0.977149
O41	H44	0.977561

Solvation input


CPCM Dielectric	-0.10631519Eh
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	-1144.34046944	Eh
Nuclear Repulsion	1474.99614916	Eh
Electronic Energy	-2619.33661859	Eh
One Electron Energy	-4519.21882388	Eh
Two Electron Energy	1899.88220529	Eh
Potential Energy	-2281.41884432	Eh
Kinetic Energy	1137.07837488	Eh
Virial Ratio	2.00638663

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.14735	-0.11175	-0.25910
y	-1.81426	-0.48163	-2.29589
z	-1.09652	-0.03021	-1.12674
μ [Debye]			6.53385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34046944	Eh
Dispersion correction	-0.02143302	Eh
Final Single Point Energy	-1144.21662425	Eh
CPCM Dielectric	-0.10631519	Eh
Nuclear Repulsion	1474.99614916	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF84_orca
O	-0.068450	-3.349811	-1.330092
H	-2.597712	2.117591	1.842552
H	0.339483	1.733152	-0.978300
O	-0.131515	-1.184571	2.959308
H	0.118377	-0.231851	3.092434
O	-0.098573	4.515486	0.803150
H	-0.710906	3.817346	1.081131
H	0.222049	-1.670791	3.711191
H	0.489270	4.070178	0.183352
O	-1.684303	2.259472	1.573471
H	-1.514524	1.627459	0.837640
O	1.164524	2.217921	-1.194756
H	1.649360	1.589364	-1.761835
O	-0.934124	0.648134	-0.428891
H	-0.373997	-0.102729	-0.127272
H	-1.511793	0.276817	-1.136518
O	0.687620	-1.416340	0.396876
H	1.631895	-1.158739	0.296116
H	0.497653	-1.442044	1.359033
O	2.413384	1.796935	1.172683
H	1.951661	2.023985	0.328590
H	3.016647	2.528709	1.338029
O	-2.720503	-2.664306	-0.547598
H	-3.524234	-3.192562	-0.525633
H	-2.674949	-2.208635	0.324042
O	-2.661973	-1.302635	1.820808
H	-2.730503	-0.392786	1.508504
H	-1.795604	-1.329268	2.271458
O	-2.375421	-0.586800	-2.374294
H	-2.607677	-1.343074	-1.800576
H	-1.569978	-0.881871	-2.834864
O	3.255546	-0.613366	-0.060063
H	3.056415	-0.398664	-0.991332
H	3.146106	0.234598	0.405826
O	2.320923	0.074515	-2.602320
H	2.876015	0.167464	-3.382545
H	1.571785	-0.502780	-2.872126
O	0.180399	-1.495266	-3.265299
H	0.121922	-2.232860	-2.606072
H	0.267492	-1.923285	-4.123246
O	0.444917	1.402481	3.137233
H	1.165006	1.546777	2.492307
H	-1.023563	-3.301045	-1.154232
H	-0.348437	1.750496	2.684328
H	0.300013	-2.757095	-0.638925

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	H43	0.972392
O1	H45	0.982237
H2	O10	0.962731
H3	O12	0.981095
O4	H5	0.993903
O4	H8	0.962676
O6	H7	0.969342
O6	H9	0.963332
O10	H11	0.984740
O12	H13	0.975566
O14	H15	0.984130
O14	H16	0.986060
O17	H18	0.983954
O17	H19	0.981068
O20	H22	0.962683
O20	H21	0.988551
O23	H25	0.984615
O23	H24	0.962040
O26	H27	0.964394
O26	H28	0.976929
O29	H31	0.973617
O29	H30	0.977264
O32	H33	0.976223
O32	H34	0.973690
O35	H36	0.962038
O35	H37	0.983500
O38	H39	0.990982
O38	H40	0.962735
O41	H42	0.977384
O41	H44	0.977572

Solvation input


CPCM Dielectric	-0.10679572Eh
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	-1144.34062919	Eh
Nuclear Repulsion	1475.28771427	Eh
Electronic Energy	-2619.62834347	Eh
One Electron Energy	-4519.81028500	Eh
Two Electron Energy	1900.18194153	Eh
Potential Energy	-2281.41145813	Eh
Kinetic Energy	1137.07082893	Eh
Virial Ratio	2.00639345

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.12288	-0.11221	-0.23509
y	-1.82274	-0.48354	-2.30627
z	-1.07988	-0.01875	-1.09864
μ [Debye]			6.52068

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34062919	Eh
Dispersion correction	-0.02144439	Eh
Final Single Point Energy	-1144.2166557	Eh
CPCM Dielectric	-0.10679572	Eh
Nuclear Repulsion	1475.28771427	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF84_orca
O	-0.070829	-3.348009	-1.330065
H	-2.596839	2.111980	1.843546
H	0.341092	1.732767	-0.978957
O	-0.130062	-1.184604	2.958257
H	0.113657	-0.230744	3.094762
O	-0.099132	4.511165	0.802312
H	-0.712402	3.813772	1.080274
H	0.222511	-1.670201	3.710740
H	0.487388	4.065672	0.183220
O	-1.684098	2.255528	1.573756
H	-1.514702	1.625107	0.836237
O	1.165501	2.218568	-1.195717
H	1.650931	1.590374	-1.762650
O	-0.932698	0.647530	-0.429500
H	-0.371571	-0.102824	-0.128058
H	-1.509574	0.275934	-1.137619
O	0.687709	-1.415632	0.396335
H	1.631921	-1.157635	0.295937
H	0.497999	-1.442202	1.358527
O	2.414350	1.799235	1.172083
H	1.952560	2.026351	0.327972
H	3.018346	2.530331	1.337014
O	-2.722406	-2.661883	-0.546756
H	-3.526440	-3.189571	-0.525126
H	-2.677104	-2.205783	0.324847
O	-2.662456	-1.303813	1.822374
H	-2.733153	-0.394376	1.512367
H	-1.795292	-1.330349	2.271852
O	-2.374726	-0.586291	-2.374637
H	-2.607560	-1.341961	-1.800215
H	-1.569722	-0.882276	-2.835393
O	3.254799	-0.610467	-0.057507
H	3.056844	-0.396519	-0.989080
H	3.143802	0.237742	0.407919
O	2.321678	0.074626	-2.602560
H	2.877233	0.166256	-3.382597
H	1.572800	-0.503042	-2.872118
O	0.181220	-1.495982	-3.266335
H	0.120638	-2.233214	-2.606861
H	0.268473	-1.924529	-4.123987
O	0.447355	1.402217	3.136591
H	1.166655	1.546914	2.490906
H	-1.026049	-3.299022	-1.154416
H	-0.346657	1.749885	2.684489
H	0.297708	-2.755310	-0.638914

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	H43	0.972470
O1	H45	0.982243
H2	O10	0.962543
H3	O12	0.981141
O4	H5	0.993922
O4	H8	0.962467
O6	H7	0.969392
O6	H9	0.962156
O10	H11	0.984916
O12	H13	0.975542
O14	H15	0.984257
O14	H16	0.986054
O17	H18	0.983961
O17	H19	0.981076
O20	H22	0.962556
O20	H21	0.988613
O23	H25	0.984770
O23	H24	0.961974
O26	H27	0.963420
O26	H28	0.977092
O29	H31	0.973619
O29	H30	0.977348
O32	H33	0.976109
O32	H34	0.973858
O35	H36	0.962027
O35	H37	0.983453
O38	H39	0.991003
O38	H40	0.962721
O41	H42	0.977363
O41	H44	0.977612

Solvation input


CPCM Dielectric	-0.10674699Eh
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	-1144.34069671	Eh
Nuclear Repulsion	1475.46938787	Eh
Electronic Energy	-2619.81008458	Eh
One Electron Energy	-4520.17314073	Eh
Two Electron Energy	1900.36305615	Eh
Potential Energy	-2281.41393799	Eh
Kinetic Energy	1137.07324128	Eh
Virial Ratio	2.00639137

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.13228	-0.11154	-0.24382
y	-1.82358	-0.48307	-2.30665
z	-1.07595	-0.01634	-1.09228
μ [Debye]			6.51670

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34069671	Eh
Dispersion correction	-0.0214494	Eh
Final Single Point Energy	-1144.21668686	Eh
CPCM Dielectric	-0.10674699	Eh
Nuclear Repulsion	1475.46938787	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF84_orca
O	-0.074682	-3.345848	-1.329974
H	-2.596736	2.104581	1.843286
H	0.342513	1.733014	-0.979700
O	-0.131170	-1.183515	2.957770
H	0.115664	-0.230236	3.093137
O	-0.102165	4.504865	0.800295
H	-0.715083	3.807765	1.079392
H	0.221655	-1.669802	3.709144
H	0.484803	4.059259	0.184462
O	-1.684024	2.247523	1.574633
H	-1.514949	1.619523	0.834382
O	1.166913	2.218687	-1.197114
H	1.651999	1.590282	-1.763984
O	-0.930065	0.646159	-0.430739
H	-0.369249	-0.104336	-0.128729
H	-1.508075	0.274537	-1.137831
O	0.688159	-1.415863	0.396478
H	1.632265	-1.156745	0.296924
H	0.497654	-1.441909	1.358647
O	2.416560	1.803055	1.170768
H	1.955498	2.029516	0.326005
H	3.020153	2.534115	1.335960
O	-2.725244	-2.656059	-0.546029
H	-3.529010	-3.183914	-0.524224
H	-2.678666	-2.201722	0.326554
O	-2.663921	-1.304701	1.825056
H	-2.733719	-0.397160	1.514520
H	-1.798097	-1.331122	2.277582
O	-2.373798	-0.585039	-2.376381
H	-2.607524	-1.340156	-1.801339
H	-1.569231	-0.881757	-2.837449
O	3.253205	-0.606639	-0.053522
H	3.056405	-0.393798	-0.985423
H	3.142497	0.242371	0.411043
O	2.323542	0.073419	-2.602657
H	2.878873	0.166097	-3.382631
H	1.574144	-0.503120	-2.872892
O	0.181978	-1.496771	-3.267319
H	0.120343	-2.233691	-2.607635
H	0.269078	-1.925616	-4.124805
O	0.451142	1.402117	3.135974
H	1.169706	1.549427	2.490135
H	-1.030006	-3.295805	-1.154517
H	-0.344073	1.748227	2.684782
H	0.294398	-2.753485	-0.638838

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	H43	0.972591
O1	H45	0.982234
H2	O10	0.962107
H3	O12	0.981215
O4	H5	0.993978
O4	H8	0.962041
O6	H7	0.969284
O6	H9	0.960389
O10	H11	0.985364
O12	H13	0.975471
O14	H15	0.984361
O14	H16	0.985991
O17	H18	0.984068
O17	H19	0.981193
O20	H22	0.962321
O20	H21	0.988680
O23	H25	0.984882
O23	H24	0.961845
O26	H27	0.961735
O26	H28	0.977307
O29	H31	0.973629
O29	H30	0.977498
O32	H33	0.975946
O32	H34	0.974112
O35	H36	0.961947
O35	H37	0.983373
O38	H39	0.990976
O38	H40	0.962692
O41	H42	0.977314
O41	H44	0.977616

Solvation input


CPCM Dielectric	-0.10666204Eh
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	-1144.34075041	Eh
Nuclear Repulsion	1475.73234937	Eh
Electronic Energy	-2620.07309979	Eh
One Electron Energy	-4520.69966030	Eh
Two Electron Energy	1900.62656051	Eh
Potential Energy	-2281.42319139	Eh
Kinetic Energy	1137.08244097	Eh
Virial Ratio	2.00638327

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.13287	-0.10716	-0.24003
y	-1.82158	-0.48202	-2.30360
z	-1.07251	-0.01296	-1.08547
μ [Debye]			6.50145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34075041	Eh
Dispersion correction	-0.021456	Eh
Final Single Point Energy	-1144.21669265	Eh
CPCM Dielectric	-0.10666204	Eh
Nuclear Repulsion	1475.73234937	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF84_orca
O	-0.074682	-3.345848	-1.329974
H	-2.596736	2.104581	1.843286
H	0.342513	1.733014	-0.979700
O	-0.131170	-1.183515	2.957770
H	0.115664	-0.230236	3.093137
O	-0.102165	4.504865	0.800295
H	-0.715083	3.807765	1.079392
H	0.221655	-1.669802	3.709144
H	0.484803	4.059259	0.184462
O	-1.684024	2.247523	1.574633
H	-1.514949	1.619523	0.834382
O	1.166913	2.218687	-1.197114
H	1.651999	1.590282	-1.763984
O	-0.930065	0.646159	-0.430739
H	-0.369249	-0.104336	-0.128729
H	-1.508075	0.274537	-1.137831
O	0.688159	-1.415863	0.396478
H	1.632265	-1.156745	0.296924
H	0.497654	-1.441909	1.358647
O	2.416560	1.803055	1.170768
H	1.955498	2.029516	0.326005
H	3.020153	2.534115	1.335960
O	-2.725244	-2.656059	-0.546029
H	-3.529010	-3.183914	-0.524224
H	-2.678666	-2.201722	0.326554
O	-2.663921	-1.304701	1.825056
H	-2.733719	-0.397160	1.514520
H	-1.798097	-1.331122	2.277582
O	-2.373798	-0.585039	-2.376381
H	-2.607524	-1.340156	-1.801339
H	-1.569231	-0.881757	-2.837449
O	3.253205	-0.606639	-0.053522
H	3.056405	-0.393798	-0.985423
H	3.142497	0.242371	0.411043
O	2.323542	0.073419	-2.602657
H	2.878873	0.166097	-3.382631
H	1.574144	-0.503120	-2.872892
O	0.181978	-1.496771	-3.267319
H	0.120343	-2.233691	-2.607635
H	0.269078	-1.925616	-4.124805
O	0.451142	1.402117	3.135974
H	1.169706	1.549427	2.490135
H	-1.030006	-3.295805	-1.154517
H	-0.344073	1.748227	2.684782
H	0.294398	-2.753485	-0.638838

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	H43	0.972591
O1	H45	0.982234
H2	O10	0.962107
H3	O12	0.981215
O4	H5	0.993978
O4	H8	0.962041
O6	H7	0.969284
O6	H9	0.960389
O10	H11	0.985364
O12	H13	0.975471
O14	H15	0.984361
O14	H16	0.985991
O17	H18	0.984068
O17	H19	0.981193
O20	H22	0.962321
O20	H21	0.988680
O23	H25	0.984882
O23	H24	0.961845
O26	H27	0.961735
O26	H28	0.977307
O29	H31	0.973629
O29	H30	0.977498
O32	H33	0.975946
O32	H34	0.974112
O35	H36	0.961947
O35	H37	0.983373
O38	H39	0.990976
O38	H40	0.962692
O41	H42	0.977314
O41	H44	0.977616

Solvation input


CPCM Dielectric	-0.10666366Eh
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	-1144.34072046	Eh
Nuclear Repulsion	1475.73234937	Eh
Electronic Energy	-2620.07306984	Eh
One Electron Energy	-4520.69802757	Eh
Two Electron Energy	1900.62495773	Eh
Potential Energy	-2281.42119519	Eh
Kinetic Energy	1137.08047473	Eh
Virial Ratio	2.00638499

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.13287	-0.10695	-0.23982
y	-1.82158	-0.48189	-2.30347
z	-1.07251	-0.01292	-1.08544
μ [Debye]			6.50107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34072046	Eh
Dispersion correction	-0.021456	Eh
Final Single Point Energy	-1144.2166627	Eh
CPCM Dielectric	-0.10666366	Eh
Nuclear Repulsion	1475.73234937	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF84_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496847
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H30O15
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