/15H2O/15-agua/water CONF187

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF187_orca
O	1.311787	2.928584	-0.684473
H	-1.933364	3.558236	0.499225
H	-0.641771	5.217944	0.062498
O	2.829613	-2.462893	-1.257827
H	3.486112	-2.922994	-1.791043
O	3.395211	0.168247	-1.113267
H	3.179884	0.313409	-0.166434
H	3.100922	-1.511338	-1.260481
H	2.645364	0.550316	-1.588723
O	-2.744221	2.993187	0.419774
H	-3.495634	3.577747	0.560172
O	-0.516264	4.440268	0.615747
H	0.163030	3.904426	0.141351
O	-2.702030	1.202604	-1.727572
H	-2.772938	1.900050	-1.048582
H	-2.992732	0.392539	-1.262921
O	-1.472729	-2.967311	-0.565638
H	-0.853817	-2.627013	-1.251381
H	-0.940950	-2.977318	0.249737
O	-2.571870	0.683386	1.923253
H	-2.661795	1.543873	1.465972
H	-2.922249	0.039641	1.279927
O	-3.275018	-1.039604	-0.190933
H	-4.138412	-1.456224	-0.270862
H	-2.609076	-1.762691	-0.337542
O	2.832921	-2.588613	1.509641
H	2.905078	-2.663962	0.536685
H	2.892168	-1.633738	1.670383
O	-0.073033	0.627964	-1.333648
H	-1.008159	0.857978	-1.547407
H	-0.095979	0.329737	-0.396432
O	0.153573	-2.774019	1.717200
H	-0.079657	-3.005654	2.622580
H	1.141856	-2.788963	1.677292
O	-0.043312	-0.045265	1.315749
H	-0.047608	-1.014603	1.461172
H	-0.921448	0.278350	1.631549
O	0.290560	-1.923171	-2.370544
H	0.195939	-0.991674	-2.082747
H	1.162613	-2.193933	-2.029726
O	2.630237	0.349582	1.527232
H	2.911235	1.050546	2.125858
H	0.807386	2.143814	-0.988851
H	1.647864	0.361404	1.532316
H	1.885843	2.579470	0.006605

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	H45	0.963851
O1	H43	0.981290
H2	O10	0.991505
H3	O12	0.962609
O4	H8	0.989481
O4	H5	0.962810
O6	H9	0.966595
O6	H7	0.981800
O10	H11	0.962312
O12	H13	0.986721
O14	H15	0.975954
O14	H16	0.978066
O17	H18	0.984428
O17	H19	0.973512
O20	H21	0.978586
O20	H22	0.975214
O23	H24	0.961982
O23	H25	0.993895
O26	H28	0.970121
O26	H27	0.978533
O29	H30	0.986438
O29	H31	0.983788
O32	H34	0.989201
O32	H33	0.963205
O35	H36	0.980195
O35	H37	0.987714
O38	H40	0.974651
O38	H39	0.979524
O41	H42	0.963672
O41	H44	0.982457

Solvation input


CPCM Dielectric	-0.10536459Eh
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	-1144.34346928	Eh
Nuclear Repulsion	1454.48198155	Eh
Electronic Energy	-2598.82545083	Eh
One Electron Energy	-4478.57424201	Eh
Two Electron Energy	1879.74879118	Eh
Potential Energy	-2281.39258789	Eh
Kinetic Energy	1137.04911861	Eh
Virial Ratio	2.00641516

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06754	0.44533	0.37779
y	1.55109	0.21912	1.77021
z	1.60712	0.32537	1.93249
μ [Debye]			6.73020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34346928	Eh
Dispersion correction	-0.02075653	Eh
Final Single Point Energy	-1144.21940147	Eh
CPCM Dielectric	-0.10536459	Eh
Nuclear Repulsion	1454.48198155	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF187_orca
O	1.309774	2.923008	-0.684007
H	-1.931223	3.557475	0.493495
H	-0.641358	5.215620	0.059805
O	2.827852	-2.459021	-1.255652
H	3.484477	-2.919832	-1.787778
O	3.399069	0.167998	-1.110841
H	3.169311	0.316547	-0.169444
H	3.097309	-1.508008	-1.263859
H	2.665127	0.560435	-1.595843
O	-2.742807	2.993350	0.419769
H	-3.492261	3.579655	0.561286
O	-0.514870	4.439848	0.614772
H	0.163473	3.902733	0.141501
O	-2.702430	1.199078	-1.726568
H	-2.770586	1.896781	-1.047341
H	-2.993566	0.390000	-1.261057
O	-1.471463	-2.964689	-0.568896
H	-0.852780	-2.620580	-1.252705
H	-0.940403	-2.976968	0.246746
O	-2.570437	0.681114	1.924119
H	-2.658722	1.541725	1.466907
H	-2.920451	0.037894	1.279819
O	-3.278345	-1.042845	-0.190091
H	-4.141296	-1.460296	-0.269123
H	-2.612026	-1.766510	-0.328864
O	2.829077	-2.591330	1.512447
H	2.903398	-2.661550	0.539481
H	2.891051	-1.637264	1.676653
O	-0.073164	0.629136	-1.335212
H	-1.008441	0.868214	-1.539554
H	-0.090405	0.327826	-0.398335
O	0.152442	-2.771057	1.718591
H	-0.081556	-3.003942	2.622521
H	1.140513	-2.787996	1.678851
O	-0.043653	-0.045216	1.311398
H	-0.048686	-1.013819	1.460953
H	-0.921007	0.280063	1.627815
O	0.290351	-1.922754	-2.374889
H	0.191093	-0.992101	-2.087903
H	1.161834	-2.189248	-2.029368
O	2.632021	0.349491	1.527145
H	2.907600	1.054547	2.121401
H	0.806436	2.136495	-0.985603
H	1.650467	0.351832	1.535667
H	1.884386	2.576474	0.006716

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	H45	0.962997
O1	H43	0.981281
H2	O10	0.991131
H3	O12	0.962190
O4	H8	0.988484
O4	H5	0.962632
O6	H9	0.963278
O6	H7	0.980349
O10	H11	0.962009
O12	H13	0.986219
O14	H15	0.976107
O14	H16	0.977787
O17	H18	0.984263
O17	H19	0.973369
O20	H21	0.978513
O20	H22	0.975379
O23	H24	0.961871
O23	H25	0.993443
O26	H28	0.970075
O26	H27	0.978324
O29	H30	0.986741
O29	H31	0.984288
O32	H34	0.989015
O32	H33	0.962330
O35	H36	0.980094
O35	H37	0.987763
O38	H40	0.974621
O38	H39	0.978942
O41	H42	0.962387
O41	H44	0.981594

Solvation input


CPCM Dielectric	-0.10555541Eh
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	-1144.34350148	Eh
Nuclear Repulsion	1454.74107073	Eh
Electronic Energy	-2599.08457221	Eh
One Electron Energy	-4479.06192241	Eh
Two Electron Energy	1879.97735019	Eh
Potential Energy	-2281.41528182	Eh
Kinetic Energy	1137.07178033	Eh
Virial Ratio	2.00639513

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06253	0.44414	0.38161
y	1.56815	0.21226	1.78041
z	1.61367	0.32514	1.93881
μ [Debye]			6.76065

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34350148	Eh
Dispersion correction	-0.02076339	Eh
Final Single Point Energy	-1144.21949509	Eh
CPCM Dielectric	-0.10555541	Eh
Nuclear Repulsion	1454.74107073	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF187_orca
O	1.308703	2.915633	-0.683546
H	-1.927558	3.555597	0.495410
H	-0.640482	5.213015	0.053999
O	2.823595	-2.452271	-1.253425
H	3.480448	-2.915030	-1.783435
O	3.406751	0.170518	-1.110546
H	3.166969	0.318291	-0.172258
H	3.097601	-1.503171	-1.260023
H	2.686389	0.575422	-1.602279
O	-2.740466	2.994283	0.419260
H	-3.487708	3.582763	0.562363
O	-0.511971	4.439963	0.611870
H	0.164641	3.900614	0.139487
O	-2.701785	1.196763	-1.722702
H	-2.772392	1.894053	-1.043356
H	-2.993748	0.387494	-1.258265
O	-1.470768	-2.961736	-0.571603
H	-0.851222	-2.616722	-1.254234
H	-0.940537	-2.976316	0.244259
O	-2.567637	0.678991	1.924770
H	-2.657038	1.539184	1.467426
H	-2.920231	0.035646	1.281835
O	-3.282821	-1.046318	-0.185664
H	-4.143588	-1.468049	-0.265473
H	-2.612472	-1.764542	-0.330448
O	2.824468	-2.595767	1.516206
H	2.898007	-2.660337	0.542805
H	2.890691	-1.642767	1.684401
O	-0.073723	0.632439	-1.334431
H	-1.010930	0.865429	-1.537791
H	-0.089591	0.326779	-0.398411
O	0.150473	-2.768224	1.721064
H	-0.085143	-3.001226	2.623995
H	1.138624	-2.786715	1.682228
O	-0.043685	-0.046689	1.306637
H	-0.048998	-1.015111	1.457449
H	-0.920264	0.278666	1.625378
O	0.288780	-1.919765	-2.379065
H	0.189750	-0.989127	-2.093917
H	1.160516	-2.184201	-2.032552
O	2.632643	0.348535	1.526629
H	2.902820	1.059925	2.114810
H	0.804269	2.128668	-0.983553
H	1.651900	0.347717	1.531476
H	1.881833	2.570017	0.008186

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	H45	0.962508
O1	H43	0.981719
H2	O10	0.990804
H3	O12	0.961948
O4	H8	0.987883
O4	H5	0.962555
O6	H9	0.961598
O6	H7	0.979651
O10	H11	0.961851
O12	H13	0.985823
O14	H15	0.976068
O14	H16	0.977681
O17	H18	0.984305
O17	H19	0.973133
O20	H21	0.978309
O20	H22	0.975490
O23	H24	0.961845
O23	H25	0.993064
O26	H28	0.969992
O26	H27	0.978308
O29	H30	0.986913
O29	H31	0.984791
O32	H34	0.989087
O32	H33	0.961816
O35	H36	0.980109
O35	H37	0.987847
O38	H40	0.974639
O38	H39	0.978368
O41	H42	0.961784
O41	H44	0.980755

Solvation input


CPCM Dielectric	-0.10544306Eh
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	-1144.34354174	Eh
Nuclear Repulsion	1455.06538965	Eh
Electronic Energy	-2599.40893139	Eh
One Electron Energy	-4479.70334940	Eh
Two Electron Energy	1880.29441801	Eh
Potential Energy	-2281.43197512	Eh
Kinetic Energy	1137.08843338	Eh
Virial Ratio	2.00638043

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06040	0.44149	0.38109
y	1.56755	0.20294	1.77048
z	1.60530	0.32530	1.93060
μ [Debye]			6.72835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34354174	Eh
Dispersion correction	-0.02077148	Eh
Final Single Point Energy	-1144.21955036	Eh
CPCM Dielectric	-0.10544306	Eh
Nuclear Repulsion	1455.06538965	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF187_orca
O	1.308165	2.903806	-0.683671
H	-1.922769	3.553925	0.492094
H	-0.637561	5.208529	0.044736
O	2.816989	-2.441894	-1.248175
H	3.473647	-2.907605	-1.775852
O	3.422272	0.174974	-1.109285
H	3.171632	0.321900	-0.173886
H	3.092762	-1.493393	-1.259371
H	2.719001	0.598271	-1.610879
O	-2.737272	2.994505	0.420356
H	-3.481835	3.586126	0.564517
O	-0.506870	4.439171	0.607181
H	0.167968	3.896383	0.136518
O	-2.702032	1.192394	-1.716249
H	-2.772849	1.890598	-1.037733
H	-2.997279	0.384416	-1.251953
O	-1.468459	-2.957827	-0.577268
H	-0.849670	-2.609076	-1.258892
H	-0.938841	-2.974495	0.238609
O	-2.563936	0.675000	1.926252
H	-2.654121	1.535201	1.469759
H	-2.920510	0.032335	1.284710
O	-3.288402	-1.051912	-0.180031
H	-4.147815	-1.476682	-0.258622
H	-2.615853	-1.767369	-0.326332
O	2.817979	-2.602498	1.522435
H	2.889705	-2.660399	0.548375
H	2.890347	-1.651030	1.695804
O	-0.075476	0.635703	-1.332890
H	-1.013849	0.866752	-1.535185
H	-0.091833	0.324259	-0.398114
O	0.146715	-2.765627	1.724240
H	-0.092439	-2.996668	2.626693
H	1.135312	-2.786311	1.687914
O	-0.044111	-0.050515	1.299242
H	-0.049455	-1.018731	1.453197
H	-0.919690	0.275326	1.620868
O	0.288286	-1.914056	-2.386143
H	0.189285	-0.983249	-2.103029
H	1.159724	-2.176227	-2.036851
O	2.632248	0.348406	1.525193
H	2.895490	1.070669	2.103490
H	0.800326	2.117131	-0.982477
H	1.651968	0.343883	1.525178
H	1.878193	2.558220	0.010579

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	H45	0.962468
O1	H43	0.982875
H2	O10	0.990713
H3	O12	0.961944
O4	H8	0.987841
O4	H5	0.962564
O6	H9	0.961960
O6	H7	0.979479
O10	H11	0.961859
O12	H13	0.985672
O14	H15	0.976160
O14	H16	0.977533
O17	H18	0.984448
O17	H19	0.972845
O20	H21	0.977990
O20	H22	0.975571
O23	H24	0.961872
O23	H25	0.992776
O26	H28	0.969838
O26	H27	0.978412
O29	H30	0.987345
O29	H31	0.985429
O32	H34	0.989480
O32	H33	0.961767
O35	H36	0.980394
O35	H37	0.988056
O38	H40	0.974753
O38	H39	0.977935
O41	H42	0.961971
O41	H44	0.980290

Solvation input


CPCM Dielectric	-0.10538588Eh
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	-1144.34360930	Eh
Nuclear Repulsion	1455.45018012	Eh
Electronic Energy	-2599.79378942	Eh
One Electron Energy	-4480.48689705	Eh
Two Electron Energy	1880.69310763	Eh
Potential Energy	-2281.43775418	Eh
Kinetic Energy	1137.09414488	Eh
Virial Ratio	2.00637543

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06926	0.43748	0.36822
y	1.58434	0.18879	1.77313
z	1.59105	0.32730	1.91835
μ [Debye]			6.70556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.3436093	Eh
Dispersion correction	-0.02077996	Eh
Final Single Point Energy	-1144.21960414	Eh
CPCM Dielectric	-0.10538588	Eh
Nuclear Repulsion	1455.45018012	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF187_orca
O	1.308982	2.892387	-0.685918
H	-1.918055	3.551809	0.492784
H	-0.632952	5.203221	0.032627
O	2.807811	-2.429065	-1.243565
H	3.463892	-2.899412	-1.768011
O	3.441212	0.181770	-1.106862
H	3.184350	0.328037	-0.172850
H	3.090870	-1.482161	-1.253936
H	2.752807	0.623528	-1.614992
O	-2.734023	2.994251	0.422096
H	-3.476599	3.588481	0.566509
O	-0.500715	4.437568	0.599982
H	0.172564	3.891084	0.130994
O	-2.704480	1.188483	-1.709277
H	-2.773612	1.887583	-1.031314
H	-3.000511	0.381166	-1.244485
O	-1.466345	-2.954415	-0.583808
H	-0.848436	-2.602829	-1.264948
H	-0.937318	-2.972481	0.232213
O	-2.561042	0.671376	1.928998
H	-2.651564	1.531384	1.472741
H	-2.920778	0.028722	1.289241
O	-3.293061	-1.056990	-0.172874
H	-4.151215	-1.484679	-0.249982
H	-2.618482	-1.769284	-0.325270
O	2.811498	-2.609297	1.527079
H	2.881282	-2.660151	0.552269
H	2.889092	-1.659696	1.706969
O	-0.078220	0.637287	-1.331522
H	-1.017573	0.867755	-1.532371
H	-0.094817	0.319755	-0.398113
O	0.141750	-2.765713	1.726614
H	-0.101481	-2.991727	2.629596
H	1.130894	-2.788379	1.693668
O	-0.045617	-0.056772	1.292462
H	-0.050434	-1.024952	1.449753
H	-0.920121	0.269863	1.616875
O	0.287351	-1.907462	-2.394939
H	0.189353	-0.976909	-2.110410
H	1.156728	-2.171467	-2.041429
O	2.630588	0.350609	1.522198
H	2.886770	1.083889	2.090587
H	0.797475	2.105270	-0.981788
H	1.649979	0.342690	1.516719
H	1.877253	2.548191	0.010852

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	H45	0.962752
O1	H43	0.984242
H2	O10	0.990793
H3	O12	0.962083
O4	H8	0.988361
O4	H5	0.962659
O6	H9	0.962937
O6	H7	0.979669
O10	H11	0.961969
O12	H13	0.985849
O14	H15	0.976296
O14	H16	0.977459
O17	H18	0.984569
O17	H19	0.972670
O20	H21	0.977742
O20	H22	0.975553
O23	H24	0.961921
O23	H25	0.992796
O26	H28	0.969600
O26	H27	0.978627
O29	H30	0.987846
O29	H31	0.986080
O32	H34	0.989952
O32	H33	0.962092
O35	H36	0.980885
O35	H37	0.988277
O38	H40	0.974928
O38	H39	0.978003
O41	H42	0.962494
O41	H44	0.980656

Solvation input


CPCM Dielectric	-0.10539841Eh
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	-1144.34366481	Eh
Nuclear Repulsion	1455.71672437	Eh
Electronic Energy	-2600.06038918	Eh
One Electron Energy	-4481.03834984	Eh
Two Electron Energy	1880.97796066	Eh
Potential Energy	-2281.43135616	Eh
Kinetic Energy	1137.08769135	Eh
Virial Ratio	2.00638119

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06827	0.43392	0.36565
y	1.59835	0.17433	1.77268
z	1.59245	0.33072	1.92317
μ [Debye]			6.71279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34366481	Eh
Dispersion correction	-0.02078493	Eh
Final Single Point Energy	-1144.21963515	Eh
CPCM Dielectric	-0.10539841	Eh
Nuclear Repulsion	1455.71672437	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF187_orca
O	1.311190	2.888339	-0.690568
H	-1.915904	3.551379	0.490762
H	-0.628161	5.199197	0.023932
O	2.802666	-2.419637	-1.240244
H	3.456973	-2.893741	-1.763564
O	3.454378	0.188047	-1.102121
H	3.198642	0.333560	-0.167255
H	3.089537	-1.473315	-1.252295
H	2.767384	0.631915	-1.608617
O	-2.732058	2.993068	0.425915
H	-3.474560	3.588010	0.568303
O	-0.496326	4.435070	0.593565
H	0.176500	3.886848	0.125191
O	-2.707574	1.188288	-1.704441
H	-2.776057	1.887190	-1.026135
H	-3.002685	0.380325	-1.240033
O	-1.465833	-2.953986	-0.588136
H	-0.848906	-2.601453	-1.269593
H	-0.936792	-2.972153	0.227902
O	-2.559858	0.669471	1.931911
H	-2.650556	1.529802	1.476342
H	-2.921506	0.027109	1.293067
O	-3.292881	-1.058359	-0.168955
H	-4.151246	-1.486056	-0.243935
H	-2.618929	-1.770624	-0.325265
O	2.808406	-2.612513	1.527831
H	2.875921	-2.659610	0.552596
H	2.887643	-1.664272	1.712102
O	-0.080344	0.635418	-1.331059
H	-1.019952	0.864094	-1.532991
H	-0.098083	0.315920	-0.398252
O	0.137574	-2.769326	1.726473
H	-0.107348	-2.989586	2.630760
H	1.126838	-2.792911	1.695160
O	-0.046249	-0.062475	1.290466
H	-0.051067	-1.031018	1.447643
H	-0.919890	0.265100	1.616366
O	0.287356	-1.903665	-2.399236
H	0.186231	-0.973070	-2.114073
H	1.156747	-2.166016	-2.044128
O	2.628943	0.355407	1.520434
H	2.880923	1.093687	2.084165
H	0.797408	2.101855	-0.985841
H	1.647690	0.343094	1.514144
H	1.878842	2.543908	0.006953

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	H45	0.963015
O1	H43	0.984741
H2	O10	0.990971
H3	O12	0.962160
O4	H8	0.988921
O4	H5	0.962682
O6	H9	0.962038
O6	H7	0.980076
O10	H11	0.962050
O12	H13	0.986213
O14	H15	0.976347
O14	H16	0.977532
O17	H18	0.984511
O17	H19	0.972693
O20	H21	0.977721
O20	H22	0.975469
O23	H24	0.961944
O23	H25	0.992958
O26	H28	0.969224
O26	H27	0.978703
O29	H30	0.987893
O29	H31	0.986166
O32	H34	0.990040
O32	H33	0.962412
O35	H36	0.981225
O35	H37	0.988314
O38	H40	0.975075
O38	H39	0.978545
O41	H42	0.962468
O41	H44	0.981350

Solvation input


CPCM Dielectric	-0.10540461Eh
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	-1144.34369750	Eh
Nuclear Repulsion	1455.77831984	Eh
Electronic Energy	-2600.12201734	Eh
One Electron Energy	-4481.16303517	Eh
Two Electron Energy	1881.04101783	Eh
Potential Energy	-2281.42163899	Eh
Kinetic Energy	1137.07794149	Eh
Virial Ratio	2.00638985

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.07753	0.43416	0.35663
y	1.60052	0.16921	1.76972
z	1.58960	0.33389	1.92348
μ [Debye]			6.70519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.3436975	Eh
Dispersion correction	-0.02078379	Eh
Final Single Point Energy	-1144.21965479	Eh
CPCM Dielectric	-0.10540461	Eh
Nuclear Repulsion	1455.77831984	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF187_orca
O	1.311190	2.888339	-0.690568
H	-1.915904	3.551379	0.490762
H	-0.628161	5.199197	0.023932
O	2.802666	-2.419637	-1.240244
H	3.456973	-2.893741	-1.763564
O	3.454378	0.188047	-1.102121
H	3.198642	0.333560	-0.167255
H	3.089537	-1.473315	-1.252295
H	2.767384	0.631915	-1.608617
O	-2.732058	2.993068	0.425915
H	-3.474560	3.588010	0.568303
O	-0.496326	4.435070	0.593565
H	0.176500	3.886848	0.125191
O	-2.707574	1.188288	-1.704441
H	-2.776057	1.887190	-1.026135
H	-3.002685	0.380325	-1.240033
O	-1.465833	-2.953986	-0.588136
H	-0.848906	-2.601453	-1.269593
H	-0.936792	-2.972153	0.227902
O	-2.559858	0.669471	1.931911
H	-2.650556	1.529802	1.476342
H	-2.921506	0.027109	1.293067
O	-3.292881	-1.058359	-0.168955
H	-4.151246	-1.486056	-0.243935
H	-2.618929	-1.770624	-0.325265
O	2.808406	-2.612513	1.527831
H	2.875921	-2.659610	0.552596
H	2.887643	-1.664272	1.712102
O	-0.080344	0.635418	-1.331059
H	-1.019952	0.864094	-1.532991
H	-0.098083	0.315920	-0.398252
O	0.137574	-2.769326	1.726473
H	-0.107348	-2.989586	2.630760
H	1.126838	-2.792911	1.695160
O	-0.046249	-0.062475	1.290466
H	-0.051067	-1.031018	1.447643
H	-0.919890	0.265100	1.616366
O	0.287356	-1.903665	-2.399236
H	0.186231	-0.973070	-2.114073
H	1.156747	-2.166016	-2.044128
O	2.628943	0.355407	1.520434
H	2.880923	1.093687	2.084165
H	0.797408	2.101855	-0.985841
H	1.647690	0.343094	1.514144
H	1.878842	2.543908	0.006953

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	H45	0.963015
O1	H43	0.984741
H2	O10	0.990971
H3	O12	0.962160
O4	H8	0.988921
O4	H5	0.962682
O6	H9	0.962038
O6	H7	0.980076
O10	H11	0.962050
O12	H13	0.986213
O14	H15	0.976347
O14	H16	0.977532
O17	H18	0.984511
O17	H19	0.972693
O20	H21	0.977721
O20	H22	0.975469
O23	H24	0.961944
O23	H25	0.992958
O26	H28	0.969224
O26	H27	0.978703
O29	H30	0.987893
O29	H31	0.986166
O32	H34	0.990040
O32	H33	0.962412
O35	H36	0.981225
O35	H37	0.988314
O38	H40	0.975075
O38	H39	0.978545
O41	H42	0.962468
O41	H44	0.981350

Solvation input


CPCM Dielectric	-0.10540492Eh
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	-1144.34372639	Eh
Nuclear Repulsion	1455.77831984	Eh
Electronic Energy	-2600.12204623	Eh
One Electron Energy	-4481.16482838	Eh
Two Electron Energy	1881.04278215	Eh
Potential Energy	-2281.42357380	Eh
Kinetic Energy	1137.07984742	Eh
Virial Ratio	2.00638819

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.07753	0.43410	0.35657
y	1.60052	0.16899	1.76951
z	1.58960	0.33401	1.92360
μ [Debye]			6.70502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34372639	Eh
Dispersion correction	-0.02078379	Eh
Final Single Point Energy	-1144.21968368	Eh
CPCM Dielectric	-0.10540492	Eh
Nuclear Repulsion	1455.77831984	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF187_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496755
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 )
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