/15H2O/15-agua/water CONF335

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF335_orca
O	1.825922	3.854872	1.181756
H	-1.639590	3.287738	-0.015350
H	-0.002751	2.607766	-1.050454
O	2.710885	-2.129748	-1.335213
H	3.363869	-2.422274	-1.979084
O	3.205185	0.458551	-0.895653
H	2.953650	0.699543	0.021299
H	2.921635	-1.178340	-1.151529
H	2.537015	0.881699	-1.443602
O	-2.535048	3.029554	0.319370
H	-3.026373	3.848296	0.435108
O	-0.121252	3.519016	-0.728634
H	0.560862	3.638833	-0.033215
O	-2.965035	1.035569	-1.644539
H	-2.974409	1.782406	-1.018963
H	-3.189226	0.258300	-1.094532
O	-1.554908	-2.959937	-0.546486
H	-0.974853	-2.582128	-1.245419
H	-0.992101	-2.957640	0.251258
O	-2.431673	0.751349	1.948957
H	-2.510733	1.591410	1.459102
H	-2.855260	0.090896	1.369215
O	-3.366797	-1.109682	0.054476
H	-4.224813	-1.544153	0.071723
H	-2.704756	-1.813823	-0.178465
O	2.530273	-3.691985	0.875017
H	2.671138	-3.131304	0.077966
H	2.306624	-4.559780	0.518160
O	-0.242410	0.748888	-1.482976
H	-1.216431	0.842925	-1.601092
H	-0.136963	0.456057	-0.552093
O	0.168112	-2.687722	1.604626
H	-0.036762	-2.967306	2.502795
H	1.052376	-3.081403	1.386620
O	0.029256	-0.004362	1.167771
H	0.082713	-0.971104	1.336779
H	-0.836023	0.296097	1.540161
O	0.127792	-1.844037	-2.405280
H	-0.011783	-0.903954	-2.174608
H	1.024770	-2.028903	-2.068939
O	2.310592	1.206894	1.584337
H	2.751744	0.875980	2.374052
H	2.572231	4.131547	0.640011
H	1.431327	0.746513	1.536852
H	2.023967	2.920028	1.402675

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	0.980796
O1	H43	0.962816
H2	O10	0.990223
H3	O12	0.973646
O4	H8	0.991631
O4	H5	0.962564
O6	H7	0.980891
O6	H9	0.962161
O10	H11	0.961839
O12	H13	0.981450
O14	H15	0.974268
O14	H16	0.978221
O17	H18	0.983723
O17	H19	0.976295
O20	H21	0.975659
O20	H22	0.975564
O23	H24	0.961901
O23	H25	0.994170
O26	H27	0.984630
O26	H28	0.964590
O29	H31	0.981536
O29	H30	0.985653
O32	H34	0.992187
O32	H33	0.962730
O35	H36	0.982859
O35	H37	0.988766
O38	H40	0.975638
O38	H39	0.977981
O41	H42	0.963208
O41	H44	0.993636

Solvation input


CPCM Dielectric	-0.10472059Eh
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	-1144.34299952	Eh
Nuclear Repulsion	1448.94940670	Eh
Electronic Energy	-2593.29240622	Eh
One Electron Energy	-4468.05329522	Eh
Two Electron Energy	1874.76088901	Eh
Potential Energy	-2281.43447596	Eh
Kinetic Energy	1137.09147644	Eh
Virial Ratio	2.00637726

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.28125	0.71308	1.99433
y	-1.28227	-0.28925	-1.57152
z	1.59927	0.53483	2.13410
μ [Debye]			8.43074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34299952	Eh
Dispersion correction	-0.02039142	Eh
Final Single Point Energy	-1144.2188465	Eh
CPCM Dielectric	-0.10472059	Eh
Nuclear Repulsion	1448.9494067	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF335_orca
O	1.825586	3.853234	1.183266
H	-1.642264	3.288655	-0.015991
H	-0.003403	2.608660	-1.050063
O	2.710369	-2.129927	-1.337077
H	3.365154	-2.422170	-1.979245
O	3.206610	0.457810	-0.896978
H	2.955793	0.700125	0.019939
H	2.922202	-1.179400	-1.152472
H	2.539778	0.883942	-1.445172
O	-2.535901	3.028553	0.321560
H	-3.029812	3.845789	0.435831
O	-0.121938	3.519008	-0.726219
H	0.560777	3.637098	-0.031050
O	-2.964893	1.036773	-1.647434
H	-2.973607	1.781092	-1.019003
H	-3.188209	0.257550	-1.099640
O	-1.556478	-2.959309	-0.547813
H	-0.976638	-2.580647	-1.246435
H	-0.993564	-2.957612	0.249805
O	-2.431698	0.751164	1.950546
H	-2.509895	1.591674	1.461185
H	-2.855399	0.092024	1.369480
O	-3.367492	-1.107340	0.051322
H	-4.225924	-1.540826	0.071816
H	-2.705957	-1.814685	-0.173204
O	2.528505	-3.685493	0.873903
H	2.670405	-3.135910	0.070598
H	2.311861	-4.558199	0.529228
O	-0.241892	0.747657	-1.482751
H	-1.216006	0.839435	-1.601194
H	-0.135975	0.454671	-0.551975
O	0.165669	-2.688413	1.605237
H	-0.039561	-2.968796	2.502683
H	1.050488	-3.078949	1.387895
O	0.029489	-0.004508	1.168983
H	0.083347	-0.971118	1.337936
H	-0.835672	0.295233	1.541793
O	0.127376	-1.845963	-2.406444
H	-0.011037	-0.905858	-2.174993
H	1.024650	-2.031613	-2.071398
O	2.312570	1.206195	1.582570
H	2.752066	0.876167	2.372674
H	2.570177	4.137610	0.644044
H	1.432260	0.748472	1.537000
H	2.030063	2.919280	1.401203

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	0.980601
O1	H43	0.962313
H2	O10	0.990041
H3	O12	0.973478
O4	H8	0.991188
O4	H5	0.962564
O6	H7	0.981001
O6	H9	0.962689
O10	H11	0.961707
O12	H13	0.981481
O14	H15	0.974173
O14	H16	0.978334
O17	H18	0.983703
O17	H19	0.976253
O20	H21	0.975728
O20	H22	0.975513
O23	H24	0.961892
O23	H25	0.994172
O26	H27	0.983604
O26	H28	0.962991
O29	H31	0.981531
O29	H30	0.985571
O32	H34	0.991292
O32	H33	0.962363
O35	H36	0.982741
O35	H37	0.988603
O38	H40	0.975614
O38	H39	0.978021
O41	H42	0.962465
O41	H44	0.993244

Solvation input


CPCM Dielectric	-0.10469009Eh
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	-1144.34293071	Eh
Nuclear Repulsion	1448.88630319	Eh
Electronic Energy	-2593.22923390	Eh
One Electron Energy	-4467.95093989	Eh
Two Electron Energy	1874.72170599	Eh
Potential Energy	-2281.44707452	Eh
Kinetic Energy	1137.10414381	Eh
Virial Ratio	2.00636598

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.29377	0.71477	2.00854
y	-1.28782	-0.28810	-1.57591
z	1.61140	0.53452	2.14592
μ [Debye]			8.47708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34293071	Eh
Dispersion correction	-0.0203829	Eh
Final Single Point Energy	-1144.21884088	Eh
CPCM Dielectric	-0.10469009	Eh
Nuclear Repulsion	1448.88630319	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF335_orca
O	1.825525	3.853662	1.185305
H	-1.643884	3.285908	-0.009931
H	-0.003793	2.608800	-1.045943
O	2.710668	-2.131522	-1.339968
H	3.366477	-2.424553	-1.980751
O	3.209890	0.457261	-0.899641
H	2.958323	0.698979	0.017376
H	2.923737	-1.181285	-1.157114
H	2.543777	0.885410	-1.447836
O	-2.539355	3.025813	0.322135
H	-3.033376	3.842782	0.436821
O	-0.123781	3.518858	-0.722465
H	0.559676	3.638068	-0.027999
O	-2.963823	1.034943	-1.651438
H	-2.972451	1.780918	-1.025153
H	-3.189901	0.258222	-1.101092
O	-1.559728	-2.958655	-0.548136
H	-0.977806	-2.583656	-1.247111
H	-0.997718	-2.956650	0.249979
O	-2.431046	0.752161	1.953911
H	-2.510850	1.592018	1.463485
H	-2.854907	0.092751	1.373413
O	-3.368438	-1.104451	0.051983
H	-4.226405	-1.538857	0.071219
H	-2.707218	-1.808291	-0.183606
O	2.527810	-3.678767	0.875201
H	2.668737	-3.129946	0.072189
H	2.317169	-4.552716	0.534077
O	-0.239767	0.743706	-1.482727
H	-1.213242	0.839242	-1.602212
H	-0.135548	0.451583	-0.551558
O	0.162392	-2.689500	1.606797
H	-0.043716	-2.970685	2.503464
H	1.047270	-3.077952	1.389481
O	0.030382	-0.004635	1.171110
H	0.082485	-0.971084	1.340770
H	-0.834153	0.296303	1.543893
O	0.126484	-1.850591	-2.407931
H	-0.011764	-0.910429	-2.176650
H	1.024173	-2.035699	-2.073702
O	2.316277	1.207078	1.579298
H	2.756107	0.878260	2.369062
H	2.570167	4.140992	0.648575
H	1.437169	0.747937	1.535787
H	2.029965	2.919389	1.401517

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	0.980515
O1	H43	0.961836
H2	O10	0.989841
H3	O12	0.973263
O4	H8	0.990850
O4	H5	0.962578
O6	H7	0.981139
O6	H9	0.963087
O10	H11	0.961586
O12	H13	0.981635
O14	H15	0.974056
O14	H16	0.978411
O17	H18	0.983780
O17	H19	0.976139
O20	H21	0.975831
O20	H22	0.975427
O23	H24	0.961866
O23	H25	0.994035
O26	H27	0.982799
O26	H28	0.961521
O29	H31	0.981465
O29	H30	0.985422
O32	H34	0.990520
O32	H33	0.962059
O35	H36	0.982610
O35	H37	0.988409
O38	H40	0.975612
O38	H39	0.978012
O41	H42	0.961925
O41	H44	0.992741

Solvation input


CPCM Dielectric	-0.10460505Eh
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	-1144.34283773	Eh
Nuclear Repulsion	1448.56940315	Eh
Electronic Energy	-2592.91224088	Eh
One Electron Energy	-4467.32131062	Eh
Two Electron Energy	1874.40906975	Eh
Potential Energy	-2281.45423605	Eh
Kinetic Energy	1137.11139832	Eh
Virial Ratio	2.00635948

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.29975	0.71663	2.01638
y	-1.27764	-0.28655	-1.56419
z	1.60943	0.53364	2.14307
μ [Debye]			8.47042

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34283773	Eh
Dispersion correction	-0.0203691	Eh
Final Single Point Energy	-1144.21886205	Eh
CPCM Dielectric	-0.10460505	Eh
Nuclear Repulsion	1448.56940315	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF335_orca
O	1.825133	3.854114	1.188172
H	-1.646817	3.284713	-0.008013
H	-0.004020	2.609228	-1.042541
O	2.711102	-2.133288	-1.343559
H	3.368086	-2.426088	-1.983288
O	3.213141	0.456588	-0.902745
H	2.961463	0.698280	0.014290
H	2.924155	-1.183130	-1.160784
H	2.547307	0.885451	-1.450649
O	-2.541728	3.023380	0.324180
H	-3.037309	3.839437	0.438645
O	-0.124887	3.518770	-0.718423
H	0.558627	3.637806	-0.023897
O	-2.962527	1.035236	-1.655578
H	-2.972268	1.779988	-1.027998
H	-3.189136	0.257831	-1.106319
O	-1.562538	-2.957927	-0.549475
H	-0.980388	-2.583323	-1.248487
H	-1.000359	-2.956912	0.248426
O	-2.431136	0.752175	1.956543
H	-2.510841	1.592355	1.466470
H	-2.854753	0.093641	1.374985
O	-3.369526	-1.101062	0.048847
H	-4.228067	-1.534259	0.069975
H	-2.709152	-1.807365	-0.181405
O	2.528273	-3.672080	0.877829
H	2.667297	-3.124494	0.073682
H	2.322018	-4.548541	0.540523
O	-0.237895	0.740853	-1.482680
H	-1.211107	0.836453	-1.602916
H	-0.134099	0.449310	-0.551342
O	0.158617	-2.690368	1.607726
H	-0.047892	-2.971982	2.504157
H	1.044395	-3.076559	1.390591
O	0.031064	-0.004621	1.172968
H	0.081951	-0.971021	1.342899
H	-0.833149	0.296953	1.545683
O	0.125820	-1.854058	-2.409646
H	-0.011513	-0.913874	-2.178092
H	1.023409	-2.039794	-2.075521
O	2.320091	1.207392	1.575977
H	2.760185	0.878931	2.365843
H	2.569248	4.144863	0.652577
H	1.441030	0.748590	1.534153
H	2.030685	2.919515	1.402057

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	0.980548
O1	H43	0.961823
H2	O10	0.989703
H3	O12	0.973102
O4	H8	0.990757
O4	H5	0.962607
O6	H7	0.981178
O6	H9	0.963046
O10	H11	0.961588
O12	H13	0.981696
O14	H15	0.973965
O14	H16	0.978466
O17	H18	0.983791
O17	H19	0.976060
O20	H21	0.975924
O20	H22	0.975360
O23	H24	0.961872
O23	H25	0.993969
O26	H27	0.982767
O26	H28	0.961509
O29	H31	0.981408
O29	H30	0.985260
O32	H34	0.990401
O32	H33	0.962050
O35	H36	0.982545
O35	H37	0.988295
O38	H40	0.975604
O38	H39	0.977969
O41	H42	0.962007
O41	H44	0.992470

Solvation input


CPCM Dielectric	-0.10463497Eh
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	-1144.34273448	Eh
Nuclear Repulsion	1448.22706522	Eh
Electronic Energy	-2592.56979970	Eh
One Electron Energy	-4466.64036129	Eh
Two Electron Energy	1874.07056159	Eh
Potential Energy	-2281.45111119	Eh
Kinetic Energy	1137.10837670	Eh
Virial Ratio	2.00636207

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.30096	0.71842	2.01938
y	-1.27701	-0.28547	-1.56248
z	1.61764	0.53348	2.15112
μ [Debye]			8.48616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34273448	Eh
Dispersion correction	-0.02035588	Eh
Final Single Point Energy	-1144.21885449	Eh
CPCM Dielectric	-0.10463497	Eh
Nuclear Repulsion	1448.22706522	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF335_orca
O	1.824318	3.854582	1.191328
H	-1.649703	3.282908	-0.006468
H	-0.003972	2.609391	-1.039190
O	2.711721	-2.134409	-1.346194
H	3.368288	-2.427695	-1.986193
O	3.216098	0.455889	-0.906219
H	2.964993	0.698710	0.010590
H	2.925186	-1.184357	-1.163515
H	2.550431	0.884424	-1.454064
O	-2.544502	3.021128	0.325445
H	-3.040000	3.837116	0.441184
O	-0.125975	3.518269	-0.713934
H	0.557797	3.637491	-0.019738
O	-2.961672	1.034613	-1.658759
H	-2.971214	1.780204	-1.032264
H	-3.188344	0.258233	-1.108032
O	-1.565115	-2.957485	-0.551080
H	-0.981649	-2.584500	-1.249801
H	-1.004141	-2.955961	0.247639
O	-2.431079	0.752623	1.958707
H	-2.511634	1.592386	1.467954
H	-2.854792	0.093562	1.377884
O	-3.370498	-1.098772	0.048378
H	-4.229319	-1.531493	0.067674
H	-2.710529	-1.805181	-0.182722
O	2.529082	-3.665664	0.881314
H	2.669338	-3.122304	0.073911
H	2.323451	-4.544891	0.548379
O	-0.236522	0.738840	-1.482659
H	-1.209708	0.832954	-1.603271
H	-0.132458	0.447347	-0.551381
O	0.154717	-2.690477	1.607949
H	-0.051679	-2.971966	2.504655
H	1.041973	-3.074555	1.391515
O	0.031645	-0.004324	1.174220
H	0.082458	-0.970781	1.343877
H	-0.832570	0.296773	1.547198
O	0.125237	-1.856656	-2.410816
H	-0.011632	-0.916545	-2.178916
H	1.023360	-2.042294	-2.078159
O	2.323485	1.207253	1.572918
H	2.763802	0.878235	2.362950
H	2.567354	4.147829	0.655143
H	1.443453	0.750382	1.532218
H	2.032512	2.920253	1.404129

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	0.980612
O1	H43	0.962076
H2	O10	0.989626
H3	O12	0.973003
O4	H8	0.990726
O4	H5	0.962650
O6	H7	0.981099
O6	H9	0.962751
O10	H11	0.961639
O12	H13	0.981665
O14	H15	0.973906
O14	H16	0.978492
O17	H18	0.983749
O17	H19	0.976036
O20	H21	0.975976
O20	H22	0.975320
O23	H24	0.961870
O23	H25	0.993972
O26	H27	0.983266
O26	H28	0.962377
O29	H31	0.981364
O29	H30	0.985137
O32	H34	0.990749
O32	H33	0.962246
O35	H36	0.982550
O35	H37	0.988251
O38	H40	0.975575
O38	H39	0.977916
O41	H42	0.962436
O41	H44	0.992393

Solvation input


CPCM Dielectric	-0.10466179Eh
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	-1144.34264043	Eh
Nuclear Repulsion	1447.94583964	Eh
Electronic Energy	-2592.28848007	Eh
One Electron Energy	-4466.09003683	Eh
Two Electron Energy	1873.80155676	Eh
Potential Energy	-2281.44506763	Eh
Kinetic Energy	1137.10242719	Eh
Virial Ratio	2.00636725

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.30612	0.72059	2.02671
y	-1.27779	-0.28395	-1.56174
z	1.61644	0.53240	2.14884
μ [Debye]			8.49284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34264043	Eh
Dispersion correction	-0.02034457	Eh
Final Single Point Energy	-1144.21882681	Eh
CPCM Dielectric	-0.10466179	Eh
Nuclear Repulsion	1447.94583964	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF335_orca
O	1.822476	3.855662	1.195777
H	-1.652636	3.280371	-0.001888
H	-0.004053	2.608576	-1.033239
O	2.712279	-2.136049	-1.349167
H	3.368617	-2.432382	-1.988078
O	3.220085	0.454557	-0.911839
H	2.968345	0.696923	0.004756
H	2.926861	-1.185883	-1.168728
H	2.555646	0.883871	-1.460127
O	-2.547969	3.017887	0.327824
H	-3.044077	3.833707	0.442711
O	-0.127707	3.517070	-0.707915
H	0.556219	3.637927	-0.014178
O	-2.959098	1.034561	-1.662852
H	-2.970894	1.778487	-1.034593
H	-3.186581	0.256815	-1.114258
O	-1.568603	-2.956766	-0.553034
H	-0.985478	-2.584123	-1.252140
H	-1.007058	-2.956189	0.245252
O	-2.431404	0.752167	1.961143
H	-2.511688	1.592935	1.471821
H	-2.855123	0.094349	1.379068
O	-3.372138	-1.095391	0.045709
H	-4.231286	-1.527424	0.067145
H	-2.713092	-1.803728	-0.182072
O	2.529714	-3.657360	0.887273
H	2.670619	-3.116034	0.078040
H	2.327264	-4.538385	0.555180
O	-0.233600	0.735029	-1.482570
H	-1.206081	0.833439	-1.604726
H	-0.132015	0.444007	-0.550941
O	0.149760	-2.689964	1.607854
H	-0.057067	-2.971833	2.504559
H	1.039117	-3.071367	1.393287
O	0.032681	-0.003821	1.175750
H	0.080689	-0.970378	1.346001
H	-0.831008	0.299343	1.548206
O	0.124674	-1.860342	-2.412884
H	-0.011536	-0.920246	-2.180803
H	1.022298	-2.046654	-2.079414
O	2.327801	1.207165	1.568130
H	2.770331	0.879281	2.357864
H	2.565632	4.151224	0.660615
H	1.448573	0.748867	1.529133
H	2.032511	2.921148	1.406058

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	0.980637
O1	H43	0.962308
H2	O10	0.989560
H3	O12	0.972876
O4	H8	0.990666
O4	H5	0.962705
O6	H7	0.980949
O6	H9	0.962502
O10	H11	0.961709
O12	H13	0.981648
O14	H15	0.973794
O14	H16	0.978567
O17	H18	0.983690
O17	H19	0.976009
O20	H21	0.976101
O20	H22	0.975230
O23	H24	0.961898
O23	H25	0.993965
O26	H27	0.983741
O26	H28	0.963056
O29	H31	0.981298
O29	H30	0.985051
O32	H34	0.991193
O32	H33	0.962449
O35	H36	0.982610
O35	H37	0.988226
O38	H40	0.975522
O38	H39	0.977852
O41	H42	0.962819
O41	H44	0.992270

Solvation input


CPCM Dielectric	-0.10467730Eh
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	-1144.34258554	Eh
Nuclear Repulsion	1447.65013968	Eh
Electronic Energy	-2591.99272521	Eh
One Electron Energy	-4465.51296822	Eh
Two Electron Energy	1873.52024301	Eh
Potential Energy	-2281.44016331	Eh
Kinetic Energy	1137.09757777	Eh
Virial Ratio	2.00637149

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.31110	0.72266	2.03376
y	-1.27532	-0.28198	-1.55729
z	1.61987	0.53208	2.15195
μ [Debye]			8.50354

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34258554	Eh
Dispersion correction	-0.02033209	Eh
Final Single Point Energy	-1144.21884949	Eh
CPCM Dielectric	-0.1046773	Eh
Nuclear Repulsion	1447.65013968	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF335_orca
O	1.822246	3.855649	1.197735
H	-1.653190	3.281132	-0.002088
H	-0.004799	2.609309	-1.033457
O	2.711940	-2.137183	-1.349273
H	3.369406	-2.432830	-1.987269
O	3.220271	0.453358	-0.913793
H	2.969434	0.696470	0.002856
H	2.925606	-1.186967	-1.167953
H	2.555812	0.883050	-1.462103
O	-2.547992	3.017539	0.328150
H	-3.044778	3.832826	0.443711
O	-0.127625	3.517255	-0.706351
H	0.555775	3.635930	-0.011663
O	-2.958725	1.034278	-1.663033
H	-2.969590	1.779000	-1.035715
H	-3.187524	0.257596	-1.113507
O	-1.569081	-2.956760	-0.552870
H	-0.985537	-2.584849	-1.252041
H	-1.007622	-2.956275	0.245464
O	-2.431354	0.752229	1.961068
H	-2.512125	1.592677	1.471289
H	-2.854604	0.093788	1.379359
O	-3.372318	-1.095251	0.045616
H	-4.231607	-1.527034	0.066667
H	-2.713577	-1.803368	-0.183447
O	2.529822	-3.655783	0.888821
H	2.668322	-3.114570	0.079504
H	2.329152	-4.536566	0.556584
O	-0.233468	0.735838	-1.482662
H	-1.206429	0.830016	-1.603933
H	-0.129761	0.445378	-0.551038
O	0.149711	-2.689010	1.607337
H	-0.057094	-2.970904	2.503902
H	1.038612	-3.071034	1.392936
O	0.032795	-0.003242	1.175442
H	0.081751	-0.969854	1.345379
H	-0.831083	0.298839	1.548230
O	0.124316	-1.860026	-2.412682
H	-0.010564	-0.919739	-2.180467
H	1.022234	-2.047250	-2.080466
O	2.328706	1.206403	1.566664
H	2.770516	0.878301	2.356318
H	2.564785	4.151859	0.662354
H	1.448499	0.749986	1.528100
H	2.032732	2.920837	1.406021

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	0.980592
O1	H43	0.962152
H2	O10	0.989550
H3	O12	0.972857
O4	H8	0.990677
O4	H5	0.962657
O6	H7	0.980953
O6	H9	0.962697
O10	H11	0.961688
O12	H13	0.981688
O14	H15	0.973785
O14	H16	0.978551
O17	H18	0.983708
O17	H19	0.975999
O20	H21	0.976094
O20	H22	0.975228
O23	H24	0.961903
O23	H25	0.993901
O26	H27	0.983406
O26	H28	0.962512
O29	H31	0.981349
O29	H30	0.985002
O32	H34	0.990987
O32	H33	0.962321
O35	H36	0.982657
O35	H37	0.988185
O38	H40	0.975539
O38	H39	0.977883
O41	H42	0.962497
O41	H44	0.992254

Solvation input


CPCM Dielectric	-0.10466467Eh
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	-1144.34265410	Eh
Nuclear Repulsion	1447.70722540	Eh
Electronic Energy	-2592.04987950	Eh
One Electron Energy	-4465.62359103	Eh
Two Electron Energy	1873.57371154	Eh
Potential Energy	-2281.44613726	Eh
Kinetic Energy	1137.10348315	Eh
Virial Ratio	2.00636633

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.31035	0.72281	2.03317
y	-1.27754	-0.28133	-1.55887
z	1.61743	0.53097	2.14840
μ [Debye]			8.49868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.3426541	Eh
Dispersion correction	-0.02033406	Eh
Final Single Point Energy	-1144.21891363	Eh
CPCM Dielectric	-0.10466467	Eh
Nuclear Repulsion	1447.7072254	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF335_orca
O	1.818462	3.854299	1.210190
H	-1.658004	3.279639	0.004809
H	-0.004927	2.611162	-1.026956
O	2.710822	-2.142894	-1.354227
H	3.371701	-2.440476	-1.987636
O	3.225304	0.447745	-0.926442
H	2.976795	0.693445	-0.009909
H	2.924558	-1.192657	-1.173744
H	2.561876	0.879679	-1.475192
O	-2.553090	3.012380	0.330918
H	-3.051618	3.825985	0.450209
O	-0.130508	3.516456	-0.694287
H	0.551907	3.632872	0.002045
O	-2.954263	1.032474	-1.668931
H	-2.965137	1.779648	-1.044732
H	-3.188529	0.259433	-1.116483
O	-1.575259	-2.956282	-0.554777
H	-0.988177	-2.589602	-1.253842
H	-1.015392	-2.956317	0.244523
O	-2.431077	0.752542	1.963899
H	-2.515109	1.592215	1.473094
H	-2.852766	0.092495	1.383016
O	-3.374412	-1.090785	0.042845
H	-4.235020	-1.520068	0.062311
H	-2.718055	-1.799521	-0.190067
O	2.530436	-3.636466	0.899346
H	2.660958	-3.107965	0.081167
H	2.345281	-4.524919	0.580973
O	-0.228996	0.734012	-1.482296
H	-1.202317	0.821713	-1.603967
H	-0.123410	0.445344	-0.550240
O	0.142475	-2.686705	1.605494
H	-0.063895	-2.969280	2.501539
H	1.034280	-3.062099	1.394245
O	0.034342	-0.001097	1.177013
H	0.082582	-0.968003	1.346258
H	-0.829390	0.300080	1.550131
O	0.121744	-1.863464	-2.414439
H	-0.008530	-0.922856	-2.180663
H	1.020911	-2.053730	-2.087279
O	2.337325	1.202725	1.555909
H	2.778835	0.874586	2.344630
H	2.557037	4.163508	0.676933
H	1.453913	0.752871	1.522391
H	2.038348	2.918855	1.405770

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	0.980641
O1	H43	0.962012
H2	O10	0.989421
H3	O12	0.972624
O4	H8	0.990559
O4	H5	0.962561
O6	H9	0.963239
O6	H7	0.980897
O10	H11	0.961620
O12	H13	0.981897
O14	H15	0.973659
O14	H16	0.978607
O17	H18	0.983774
O17	H19	0.975875
O20	H21	0.976218
O20	H22	0.975145
O23	H24	0.961930
O23	H25	0.993660
O26	H27	0.982734
O26	H28	0.961765
O29	H31	0.981431
O29	H30	0.984809
O32	H34	0.990385
O32	H33	0.961943
O35	H36	0.982791
O35	H37	0.987906
O38	H40	0.975570
O38	H39	0.977940
O41	H42	0.961607
O41	H44	0.991922

Solvation input


CPCM Dielectric	-0.10458121Eh
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	-1144.34259436	Eh
Nuclear Repulsion	1447.60630488	Eh
Electronic Energy	-2591.94889924	Eh
One Electron Energy	-4465.45067056	Eh
Two Electron Energy	1873.50177133	Eh
Potential Energy	-2281.45260574	Eh
Kinetic Energy	1137.11001138	Eh
Virial Ratio	2.00636050

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.32520	0.72702	2.05222
y	-1.27671	-0.27878	-1.55549
z	1.61720	0.52881	2.14601
μ [Debye]			8.52034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34259436	Eh
Dispersion correction	-0.02032277	Eh
Final Single Point Energy	-1144.21892799	Eh
CPCM Dielectric	-0.10458121	Eh
Nuclear Repulsion	1447.60630488	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF335_orca
O	1.818462	3.854299	1.210190
H	-1.658004	3.279639	0.004809
H	-0.004927	2.611162	-1.026956
O	2.710822	-2.142894	-1.354227
H	3.371701	-2.440476	-1.987636
O	3.225304	0.447745	-0.926442
H	2.976795	0.693445	-0.009909
H	2.924558	-1.192657	-1.173744
H	2.561876	0.879679	-1.475192
O	-2.553090	3.012380	0.330918
H	-3.051618	3.825985	0.450209
O	-0.130508	3.516456	-0.694287
H	0.551907	3.632872	0.002045
O	-2.954263	1.032474	-1.668931
H	-2.965137	1.779648	-1.044732
H	-3.188529	0.259433	-1.116483
O	-1.575259	-2.956282	-0.554777
H	-0.988177	-2.589602	-1.253842
H	-1.015392	-2.956317	0.244523
O	-2.431077	0.752542	1.963899
H	-2.515109	1.592215	1.473094
H	-2.852766	0.092495	1.383016
O	-3.374412	-1.090785	0.042845
H	-4.235020	-1.520068	0.062311
H	-2.718055	-1.799521	-0.190067
O	2.530436	-3.636466	0.899346
H	2.660958	-3.107965	0.081167
H	2.345281	-4.524919	0.580973
O	-0.228996	0.734012	-1.482296
H	-1.202317	0.821713	-1.603967
H	-0.123410	0.445344	-0.550240
O	0.142475	-2.686705	1.605494
H	-0.063895	-2.969280	2.501539
H	1.034280	-3.062099	1.394245
O	0.034342	-0.001097	1.177013
H	0.082582	-0.968003	1.346258
H	-0.829390	0.300080	1.550131
O	0.121744	-1.863464	-2.414439
H	-0.008530	-0.922856	-2.180663
H	1.020911	-2.053730	-2.087279
O	2.337325	1.202725	1.555909
H	2.778835	0.874586	2.344630
H	2.557037	4.163508	0.676933
H	1.453913	0.752871	1.522391
H	2.038348	2.918855	1.405770

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	0.980641
O1	H43	0.962012
H2	O10	0.989421
H3	O12	0.972624
O4	H8	0.990559
O4	H5	0.962561
O6	H9	0.963239
O6	H7	0.980897
O10	H11	0.961620
O12	H13	0.981897
O14	H15	0.973659
O14	H16	0.978607
O17	H18	0.983774
O17	H19	0.975875
O20	H21	0.976218
O20	H22	0.975145
O23	H24	0.961930
O23	H25	0.993660
O26	H27	0.982734
O26	H28	0.961765
O29	H31	0.981431
O29	H30	0.984809
O32	H34	0.990385
O32	H33	0.961943
O35	H36	0.982791
O35	H37	0.987906
O38	H40	0.975570
O38	H39	0.977940
O41	H42	0.961607
O41	H44	0.991922

Solvation input


CPCM Dielectric	-0.10458148Eh
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	-1144.34260276	Eh
Nuclear Repulsion	1447.60630488	Eh
Electronic Energy	-2591.94890764	Eh
One Electron Energy	-4465.45100772	Eh
Two Electron Energy	1873.50210008	Eh
Potential Energy	-2281.45311152	Eh
Kinetic Energy	1137.11050876	Eh
Virial Ratio	2.00636006

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.32520	0.72700	2.05220
y	-1.27671	-0.27879	-1.55550
z	1.61720	0.52883	2.14603
μ [Debye]			8.52034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34260276	Eh
Dispersion correction	-0.02032277	Eh
Final Single Point Energy	-1144.21893639	Eh
CPCM Dielectric	-0.10458148	Eh
Nuclear Repulsion	1447.60630488	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF335_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496791
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 )
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