/15H2O/15-agua/water CONF261

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF261_orca
O	1.182758	-0.531602	-0.746798
H	-2.246219	0.984024	-2.821719
H	2.434203	1.779039	1.910370
O	-0.911611	-0.660789	0.960520
H	-0.173442	-0.610571	0.307455
O	0.841078	1.961759	-1.880541
H	1.057930	1.133924	-1.404964
H	-1.715037	-0.821549	0.421345
H	0.090846	2.338475	-1.382948
O	-2.947767	1.166383	-2.167703
H	-2.525805	1.788479	-1.543920
O	1.986587	2.505398	1.424859
H	2.047768	2.252551	0.492659
O	-1.473329	2.834693	-0.500919
H	-1.646468	3.780232	-0.450467
H	-1.249831	2.549839	0.418059
O	-2.990516	-1.087050	-0.764509
H	-3.020150	-0.249884	-1.300397
H	-3.879802	-1.215487	-0.418674
O	3.010586	0.384808	2.841216
H	3.779109	0.493079	3.410992
H	2.247683	0.191453	3.441572
O	-1.850942	-3.177859	-2.113523
H	-2.304982	-2.447928	-1.642269
H	-2.364658	-3.301718	-2.917375
O	-0.685951	0.642100	-3.752805
H	-0.096976	1.166405	-3.163391
H	-0.604226	1.045041	-4.623586
O	0.382748	-2.411940	2.639395
H	-0.199350	-1.899920	2.041312
H	1.242240	-2.378719	2.189372
O	0.805392	-0.221558	4.253702
H	0.617573	-1.051317	3.760038
H	0.201425	0.423329	3.865304
O	0.419793	-1.883836	-2.973591
H	0.055917	-1.082986	-3.389327
H	-0.372476	-2.380756	-2.673197
O	2.779366	-1.719312	1.141291
H	3.604670	-2.202568	1.020960
H	2.987878	-0.977265	1.751000
O	-0.682870	1.906123	1.910461
H	0.267694	2.111596	1.781292
H	1.858768	-0.988683	-0.205525
H	-0.775813	0.967210	1.639073
H	0.972698	-1.109700	-1.517927

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	0.979229
O1	H45	0.986389
H2	O10	0.976300
H3	O12	0.981671
O4	H5	0.986868
O4	H8	0.980840
O6	H7	0.979035
O6	H9	0.975890
O10	H11	0.976811
O12	H13	0.967818
O14	H15	0.962583
O14	H16	0.987732
O17	H19	0.962771
O17	H18	0.994435
O20	H22	0.989866
O20	H21	0.962806
O23	H24	0.980322
O23	H25	0.961989
O26	H27	0.984478
O26	H28	0.962964
O29	H31	0.970748
O29	H30	0.979135
O32	H33	0.983606
O32	H34	0.965147
O35	H36	0.972935
O35	H37	0.982271
O38	H40	0.982780
O38	H39	0.963920
O41	H44	0.981757
O41	H42	0.981058

Solvation input


CPCM Dielectric	-0.10218474Eh
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	-1144.34334285	Eh
Nuclear Repulsion	1446.62573879	Eh
Electronic Energy	-2590.96908164	Eh
One Electron Energy	-4463.12610215	Eh
Two Electron Energy	1872.15702051	Eh
Potential Energy	-2281.38324581	Eh
Kinetic Energy	1137.03990296	Eh
Virial Ratio	2.00642320

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.46656	0.13694	0.60349
y	0.72497	-0.00346	0.72152
z	-1.28766	0.07904	-1.20862
μ [Debye]			3.89282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34334285	Eh
Dispersion correction	-0.02042478	Eh
Final Single Point Energy	-1144.21937814	Eh
CPCM Dielectric	-0.10218474	Eh
Nuclear Repulsion	1446.62573879	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF261_orca
O	1.184084	-0.530937	-0.745332
H	-2.241121	0.982239	-2.820116
H	2.427784	1.781835	1.909973
O	-0.911561	-0.663215	0.960697
H	-0.173775	-0.609484	0.308006
O	0.841659	1.963788	-1.882215
H	1.066617	1.136826	-1.410812
H	-1.714901	-0.823710	0.421347
H	0.093036	2.335393	-1.378584
O	-2.943036	1.165308	-2.166890
H	-2.520733	1.787480	-1.543256
O	1.980025	2.507441	1.428308
H	2.029863	2.252956	0.500767
O	-1.469028	2.831960	-0.500805
H	-1.640442	3.777452	-0.451049
H	-1.251186	2.546292	0.419437
O	-2.990846	-1.086598	-0.764769
H	-3.018484	-0.248839	-1.299897
H	-3.880366	-1.213569	-0.419656
O	3.009157	0.386986	2.833060
H	3.778961	0.493679	3.401301
H	2.248781	0.186671	3.434453
O	-1.853573	-3.177217	-2.113695
H	-2.307970	-2.448186	-1.641611
H	-2.365859	-3.298900	-2.918561
O	-0.681470	0.640518	-3.747497
H	-0.095186	1.168960	-3.159492
H	-0.600196	1.040544	-4.619113
O	0.382124	-2.409490	2.642150
H	-0.199743	-1.900213	2.041391
H	1.240886	-2.380839	2.190187
O	0.808498	-0.216983	4.248086
H	0.620098	-1.047999	3.756366
H	0.203049	0.425731	3.861116
O	0.417510	-1.881849	-2.968555
H	0.053483	-1.081264	-3.384059
H	-0.374639	-2.378712	-2.669690
O	2.779853	-1.724635	1.141280
H	3.606338	-2.201025	1.015579
H	2.986345	-0.981425	1.749561
O	-0.686760	1.905469	1.909399
H	0.263882	2.109452	1.781634
H	1.861547	-0.986059	-0.204763
H	-0.779861	0.966774	1.638255
H	0.973648	-1.109659	-1.515723

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	0.978932
O1	H45	0.986258
H2	O10	0.976168
H3	O12	0.979282
O4	H5	0.986520
O4	H8	0.980822
O6	H7	0.978107
O6	H9	0.975792
O10	H11	0.976912
O12	H13	0.963109
O14	H15	0.962192
O14	H16	0.987880
O17	H19	0.962533
O17	H18	0.994468
O20	H22	0.989935
O20	H21	0.962746
O23	H24	0.980217
O23	H25	0.961797
O26	H27	0.984241
O26	H28	0.962466
O29	H31	0.970857
O29	H30	0.979206
O32	H33	0.983804
O32	H34	0.964052
O35	H36	0.972674
O35	H37	0.981679
O38	H40	0.982347
O38	H39	0.962198
O41	H44	0.981496
O41	H42	0.980639

Solvation input


CPCM Dielectric	-0.10211065Eh
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	-1144.34353724	Eh
Nuclear Repulsion	1447.43902126	Eh
Electronic Energy	-2591.78255850	Eh
One Electron Energy	-4464.71795119	Eh
Two Electron Energy	1872.93539269	Eh
Potential Energy	-2281.42144546	Eh
Kinetic Energy	1137.07790822	Eh
Virial Ratio	2.00638974

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.46328	0.13481	0.59809
y	0.71692	0.00044	0.71736
z	-1.29303	0.07869	-1.21434
μ [Debye]			3.89398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34353724	Eh
Dispersion correction	-0.02044934	Eh
Final Single Point Energy	-1144.21941882	Eh
CPCM Dielectric	-0.10211065	Eh
Nuclear Repulsion	1447.43902126	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF261_orca
O	1.187476	-0.530217	-0.743202
H	-2.232892	0.979722	-2.817145
H	2.416340	1.786025	1.910661
O	-0.911381	-0.667403	0.960378
H	-0.173127	-0.614187	0.308646
O	0.845828	1.966557	-1.882986
H	1.070663	1.142162	-1.409266
H	-1.714632	-0.827379	0.420833
H	0.095190	2.338780	-1.382506
O	-2.935576	1.163682	-2.164943
H	-2.512664	1.785292	-1.540882
O	1.964350	2.510230	1.434106
H	2.009290	2.259724	0.508356
O	-1.462008	2.827277	-0.500907
H	-1.632142	3.772861	-0.453239
H	-1.246480	2.542911	0.420704
O	-2.991710	-1.085858	-0.764436
H	-3.016369	-0.248131	-1.300185
H	-3.881814	-1.210447	-0.420389
O	3.008558	0.387049	2.819295
H	3.778404	0.493482	3.387381
H	2.246416	0.194479	3.421439
O	-1.858866	-3.176396	-2.113408
H	-2.312829	-2.446744	-1.641950
H	-2.369223	-3.296182	-2.919647
O	-0.674870	0.639232	-3.739282
H	-0.086204	1.167114	-3.152738
H	-0.592549	1.036337	-4.611761
O	0.381016	-2.409136	2.644586
H	-0.200241	-1.898653	2.043940
H	1.239593	-2.381652	2.192239
O	0.814940	-0.214119	4.239004
H	0.622543	-1.045342	3.748473
H	0.208760	0.429077	3.855518
O	0.413832	-1.879182	-2.961504
H	0.049632	-1.077481	-3.374888
H	-0.378180	-2.375733	-2.663130
O	2.781423	-1.733249	1.139603
H	3.609028	-2.204304	1.009359
H	2.986710	-0.987278	1.744179
O	-0.697234	1.901990	1.909260
H	0.253003	2.110061	1.786260
H	1.864291	-0.987178	-0.204132
H	-0.783972	0.962916	1.638371
H	0.974179	-1.107756	-1.513745

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	0.978513
O1	H45	0.986298
H2	O10	0.976204
H3	O12	0.977687
O4	H5	0.986208
O4	H8	0.980772
O6	H7	0.977030
O6	H9	0.975955
O10	H11	0.977090
O12	H13	0.960097
O14	H15	0.961950
O14	H16	0.988273
O17	H19	0.962380
O17	H18	0.994697
O20	H22	0.990213
O20	H21	0.962659
O23	H24	0.980177
O23	H25	0.961683
O26	H27	0.984490
O26	H28	0.962127
O29	H31	0.970839
O29	H30	0.979402
O32	H33	0.984159
O32	H34	0.963440
O35	H36	0.972755
O35	H37	0.981261
O38	H40	0.981900
O38	H39	0.961138
O41	H44	0.981206
O41	H42	0.980496

Solvation input


CPCM Dielectric	-0.10207506Eh
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	-1144.34387716	Eh
Nuclear Repulsion	1448.55132701	Eh
Electronic Energy	-2592.89520417	Eh
One Electron Energy	-4466.90450860	Eh
Two Electron Energy	1874.00930443	Eh
Potential Energy	-2281.44329503	Eh
Kinetic Energy	1137.09941786	Eh
Virial Ratio	2.00637100

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.46543	0.13422	0.59964
y	0.74212	0.00695	0.74907
z	-1.29879	0.07799	-1.22080
μ [Debye]			3.94677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34387716	Eh
Dispersion correction	-0.0204833	Eh
Final Single Point Energy	-1144.21949275	Eh
CPCM Dielectric	-0.10207506	Eh
Nuclear Repulsion	1448.55132701	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF261_orca
O	1.193288	-0.528245	-0.738730
H	-2.216669	0.974538	-2.812407
H	2.394977	1.795372	1.911772
O	-0.911161	-0.674840	0.960522
H	-0.171800	-0.616626	0.310822
O	0.853155	1.972533	-1.884476
H	1.085234	1.150064	-1.412586
H	-1.713556	-0.834679	0.419634
H	0.102521	2.340488	-1.379893
O	-2.921180	1.160767	-2.162336
H	-2.497891	1.782668	-1.538240
O	1.935988	2.520037	1.444252
H	1.969274	2.274901	0.517664
O	-1.448220	2.820122	-0.502352
H	-1.616425	3.765970	-0.455449
H	-1.243996	2.533161	0.422249
O	-2.993342	-1.084455	-0.763714
H	-3.012510	-0.245679	-1.299147
H	-3.884487	-1.204856	-0.421033
O	3.006964	0.389698	2.794803
H	3.779368	0.495929	3.359332
H	2.248368	0.191025	3.400688
O	-1.868969	-3.175014	-2.113188
H	-2.322177	-2.445345	-1.640796
H	-2.376982	-3.290657	-2.921474
O	-0.660738	0.635294	-3.726370
H	-0.075209	1.169564	-3.141075
H	-0.578522	1.027300	-4.600993
O	0.379411	-2.404943	2.650440
H	-0.200947	-1.899496	2.044040
H	1.237052	-2.386866	2.195829
O	0.824495	-0.204383	4.223727
H	0.630335	-1.039310	3.738845
H	0.216098	0.436217	3.840095
O	0.408029	-1.874944	-2.948071
H	0.045225	-1.071320	-3.360162
H	-0.385023	-2.371488	-2.653323
O	2.784172	-1.748190	1.136768
H	3.614598	-2.211240	0.998550
H	2.988165	-0.996791	1.734681
O	-0.716830	1.897323	1.910932
H	0.234500	2.106494	1.796120
H	1.868009	-0.989644	-0.201542
H	-0.799331	0.957868	1.640216
H	0.973252	-1.105346	-1.508087

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	0.978115
O1	H45	0.986596
H2	O10	0.976529
H3	O12	0.976926
O4	H5	0.985979
O4	H8	0.980788
O6	H7	0.976215
O6	H9	0.976446
O10	H11	0.977461
O12	H13	0.959044
O14	H15	0.961832
O14	H16	0.989415
O17	H19	0.962323
O17	H18	0.995289
O20	H22	0.990977
O20	H21	0.962593
O23	H24	0.980290
O23	H25	0.961653
O26	H27	0.985322
O26	H28	0.961974
O29	H31	0.970848
O29	H30	0.979803
O32	H33	0.984841
O32	H34	0.963166
O35	H36	0.973271
O35	H37	0.981001
O38	H40	0.981689
O38	H39	0.960795
O41	H44	0.981157
O41	H42	0.980797

Solvation input


CPCM Dielectric	-0.10206348Eh
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	-1144.34445336	Eh
Nuclear Repulsion	1450.24494867	Eh
Electronic Energy	-2594.58940203	Eh
One Electron Energy	-4470.24982054	Eh
Two Electron Energy	1875.66041850	Eh
Potential Energy	-2281.45214746	Eh
Kinetic Energy	1137.10769409	Eh
Virial Ratio	2.00636418

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.46723	0.13112	0.59836
y	0.74138	0.02094	0.76232
z	-1.31520	0.07656	-1.23864
μ [Debye]			3.99750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34445336	Eh
Dispersion correction	-0.02053637	Eh
Final Single Point Energy	-1144.21959059	Eh
CPCM Dielectric	-0.10206348	Eh
Nuclear Repulsion	1450.24494867	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF261_orca
O	1.204962	-0.525498	-0.728580
H	-2.186311	0.964809	-2.804081
H	2.361945	1.806766	1.902468
O	-0.910788	-0.689718	0.960287
H	-0.168920	-0.618187	0.314721
O	0.869005	1.981689	-1.884724
H	1.113084	1.163304	-1.412620
H	-1.711309	-0.848193	0.415999
H	0.116121	2.342192	-1.375864
O	-2.894173	1.155930	-2.157993
H	-2.470234	1.778558	-1.533962
O	1.881234	2.539986	1.467878
H	1.884252	2.318149	0.532414
O	-1.421431	2.808003	-0.505584
H	-1.585753	3.754736	-0.460830
H	-1.242720	2.515925	0.425355
O	-2.997076	-1.081894	-0.761942
H	-3.003425	-0.241687	-1.297969
H	-3.890684	-1.191426	-0.421656
O	3.006357	0.392663	2.746555
H	3.782713	0.501610	3.305112
H	2.251622	0.195240	3.360005
O	-1.889949	-3.173586	-2.112611
H	-2.340929	-2.443777	-1.637455
H	-2.391714	-3.277566	-2.926607
O	-0.634136	0.629604	-3.704238
H	-0.049379	1.173391	-3.123986
H	-0.549550	1.007498	-4.585133
O	0.376747	-2.399825	2.660976
H	-0.201253	-1.900617	2.045872
H	1.232601	-2.400516	2.202601
O	0.844856	-0.188687	4.194653
H	0.638986	-1.029263	3.721807
H	0.229808	0.449724	3.817144
O	0.396796	-1.868020	-2.922919
H	0.037764	-1.059929	-3.332706
H	-0.398600	-2.365135	-2.635546
O	2.789045	-1.780977	1.132717
H	3.628714	-2.222628	0.973761
H	2.990352	-1.016293	1.715211
O	-0.758867	1.885508	1.917333
H	0.194063	2.107024	1.826376
H	1.873956	-0.999000	-0.194851
H	-0.822068	0.944313	1.645818
H	0.970802	-1.101141	-1.496094

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	0.978071
O1	H45	0.987559
H2	O10	0.977254
H3	O12	0.978552
O4	H5	0.986022
O4	H8	0.980917
O6	H7	0.975813
O6	H9	0.977617
O10	H11	0.978164
O12	H13	0.961412
O14	H15	0.961929
O14	H16	0.991915
O17	H19	0.962459
O17	H18	0.996651
O20	H22	0.992432
O20	H21	0.962592
O23	H24	0.980702
O23	H25	0.961857
O26	H27	0.987085
O26	H28	0.962255
O29	H31	0.970873
O29	H30	0.980635
O32	H33	0.986171
O32	H34	0.963517
O35	H36	0.974598
O35	H37	0.981000
O38	H40	0.982123
O38	H39	0.961960
O41	H44	0.981612
O41	H42	0.982557

Solvation input


CPCM Dielectric	-0.10207996Eh
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	-1144.34536018	Eh
Nuclear Repulsion	1452.87428526	Eh
Electronic Energy	-2597.21964544	Eh
One Electron Energy	-4475.45650844	Eh
Two Electron Energy	1878.23686300	Eh
Potential Energy	-2281.42483413	Eh
Kinetic Energy	1137.07947395	Eh
Virial Ratio	2.00638995

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.47342	0.12291	0.59633
y	0.78036	0.04653	0.82689
z	-1.36367	0.07331	-1.29036
μ [Debye]			4.17998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34536018	Eh
Dispersion correction	-0.02062024	Eh
Final Single Point Energy	-1144.21969252	Eh
CPCM Dielectric	-0.10207996	Eh
Nuclear Repulsion	1452.87428526	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF261_orca
O	1.205316	-0.526074	-0.727062
H	-2.186125	0.965640	-2.805380
H	2.361544	1.807043	1.898828
O	-0.910337	-0.688412	0.960050
H	-0.167765	-0.619290	0.314864
O	0.871348	1.980148	-1.880745
H	1.111818	1.160695	-1.407586
H	-1.710604	-0.848032	0.415566
H	0.116570	2.341024	-1.374779
O	-2.893866	1.155983	-2.158967
H	-2.470823	1.779538	-1.535299
O	1.878224	2.542725	1.469613
H	1.885496	2.328273	0.531399
O	-1.421662	2.809272	-0.504890
H	-1.585930	3.756244	-0.460791
H	-1.243011	2.518167	0.425523
O	-2.996964	-1.081640	-0.761183
H	-3.002555	-0.241773	-1.297616
H	-3.890474	-1.189421	-0.419965
O	3.006394	0.393111	2.742340
H	3.783604	0.505673	3.299211
H	2.253496	0.195551	3.358023
O	-1.891920	-3.174117	-2.113160
H	-2.341821	-2.444023	-1.637198
H	-2.393257	-3.275699	-2.927690
O	-0.632936	0.630671	-3.707559
H	-0.046690	1.172782	-3.127345
H	-0.546213	1.006987	-4.589040
O	0.376428	-2.401199	2.660371
H	-0.200466	-1.900516	2.045702
H	1.232871	-2.402571	2.203932
O	0.845777	-0.189132	4.196202
H	0.641193	-1.029814	3.723693
H	0.229903	0.448782	3.818147
O	0.396760	-1.869779	-2.922641
H	0.039482	-1.061375	-3.333751
H	-0.399315	-2.366311	-2.635414
O	2.789651	-1.782900	1.132071
H	3.629524	-2.224060	0.972584
H	2.991163	-1.019132	1.715775
O	-0.762959	1.884284	1.921491
H	0.189656	2.105358	1.830058
H	1.872942	-1.002083	-0.193209
H	-0.827801	0.943915	1.647819
H	0.970840	-1.101426	-1.494738

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	0.978421
O1	H45	0.987591
H2	O10	0.977230
H3	O12	0.979312
O4	H5	0.986132
O4	H8	0.981004
O6	H7	0.976324
O6	H9	0.977713
O10	H11	0.978135
O12	H13	0.962439
O14	H15	0.962125
O14	H16	0.991124
O17	H19	0.962500
O17	H18	0.996578
O20	H22	0.992447
O20	H21	0.962721
O23	H24	0.980810
O23	H25	0.961830
O26	H27	0.987024
O26	H28	0.962363
O29	H31	0.970481
O29	H30	0.980463
O32	H33	0.985832
O32	H34	0.963930
O35	H36	0.974770
O35	H37	0.981213
O38	H40	0.982171
O38	H39	0.962000
O41	H44	0.981527
O41	H42	0.982196

Solvation input


CPCM Dielectric	-0.10212498Eh
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	-1144.34529071	Eh
Nuclear Repulsion	1452.53150844	Eh
Electronic Energy	-2596.87679915	Eh
One Electron Energy	-4474.79516115	Eh
Two Electron Energy	1877.91836200	Eh
Potential Energy	-2281.42703369	Eh
Kinetic Energy	1137.08174298	Eh
Virial Ratio	2.00638789

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.48173	0.12229	0.60402
y	0.78597	0.04437	0.83034
z	-1.37384	0.06954	-1.30431
μ [Debye]			4.21932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34529071	Eh
Dispersion correction	-0.02060798	Eh
Final Single Point Energy	-1144.21972544	Eh
CPCM Dielectric	-0.10212498	Eh
Nuclear Repulsion	1452.53150844	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF261_orca
O	1.206209	-0.529086	-0.722015
H	-2.182465	0.966344	-2.808377
H	2.353721	1.817507	1.897990
O	-0.909912	-0.688236	0.960896
H	-0.166039	-0.617377	0.316727
O	0.878572	1.976123	-1.870438
H	1.112954	1.153768	-1.397232
H	-1.709540	-0.847288	0.415070
H	0.121402	2.336937	-1.367711
O	-2.890438	1.156488	-2.162319
H	-2.468787	1.780658	-1.538571
O	1.867862	2.553762	1.471944
H	1.879357	2.342550	0.532002
O	-1.419714	2.812048	-0.504132
H	-1.583401	3.759320	-0.459344
H	-1.250214	2.518960	0.426174
O	-2.996782	-1.079788	-0.759642
H	-3.000532	-0.240748	-1.297071
H	-3.890173	-1.183816	-0.416805
O	3.006173	0.395572	2.725660
H	3.785255	0.513706	3.279062
H	2.256672	0.201011	3.346016
O	-1.898111	-3.173929	-2.114809
H	-2.346244	-2.443347	-1.637707
H	-2.398319	-3.271210	-2.930467
O	-0.625611	0.632023	-3.713913
H	-0.039955	1.172961	-3.132725
H	-0.535308	1.005984	-4.596123
O	0.376110	-2.404845	2.660792
H	-0.199593	-1.902627	2.046664
H	1.232522	-2.410479	2.205662
O	0.851903	-0.189386	4.196636
H	0.643891	-1.029753	3.726393
H	0.234469	0.449085	3.820653
O	0.396109	-1.873496	-2.920086
H	0.042045	-1.064783	-3.333574
H	-0.401069	-2.369176	-2.633686
O	2.791085	-1.791626	1.130207
H	3.632766	-2.228684	0.967542
H	2.993469	-1.024140	1.709427
O	-0.775940	1.879455	1.931355
H	0.174886	2.106481	1.841276
H	1.872546	-1.008899	-0.188794
H	-0.835983	0.939528	1.654233
H	0.970637	-1.104401	-1.489335

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	0.979056
O1	H45	0.987553
H2	O10	0.977124
H3	O12	0.979615
O4	H5	0.986571
O4	H8	0.981136
O6	H7	0.977306
O6	H9	0.977869
O10	H11	0.977977
O12	H13	0.963449
O14	H15	0.962353
O14	H16	0.990000
O17	H19	0.962552
O17	H18	0.996410
O20	H22	0.992193
O20	H21	0.962901
O23	H24	0.980918
O23	H25	0.961753
O26	H27	0.986603
O26	H28	0.962443
O29	H31	0.969854
O29	H30	0.980209
O32	H33	0.985198
O32	H34	0.964486
O35	H36	0.974859
O35	H37	0.981436
O38	H40	0.982593
O38	H39	0.962240
O41	H44	0.981766
O41	H42	0.981695

Solvation input


CPCM Dielectric	-0.10223528Eh
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	-1144.34511785	Eh
Nuclear Repulsion	1451.95622112	Eh
Electronic Energy	-2596.30133897	Eh
One Electron Energy	-4473.65281922	Eh
Two Electron Energy	1877.35148026	Eh
Potential Energy	-2281.41115820	Eh
Kinetic Energy	1137.06604035	Eh
Virial Ratio	2.00640163

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.48605	0.11764	0.60369
y	0.80565	0.04060	0.84625
z	-1.38414	0.05926	-1.32488
μ [Debye]			4.28041

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34511785	Eh
Dispersion correction	-0.02058805	Eh
Final Single Point Energy	-1144.2197663	Eh
CPCM Dielectric	-0.10223528	Eh
Nuclear Repulsion	1451.95622112	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF261_orca
O	1.205090	-0.532495	-0.718330
H	-2.180144	0.967845	-2.811544
H	2.348257	1.824352	1.894572
O	-0.910417	-0.686941	0.963161
H	-0.165603	-0.620106	0.319535
O	0.883758	1.972378	-1.861779
H	1.113062	1.147794	-1.389529
H	-1.709713	-0.846607	0.417035
H	0.124596	2.333467	-1.362560
O	-2.887971	1.157177	-2.165554
H	-2.467331	1.781436	-1.541609
O	1.862054	2.563543	1.474030
H	1.870882	2.355864	0.533001
O	-1.421072	2.813325	-0.502191
H	-1.583063	3.760939	-0.458840
H	-1.253268	2.521744	0.427686
O	-2.996054	-1.077565	-0.758458
H	-2.999259	-0.240136	-1.297896
H	-3.889527	-1.179995	-0.415397
O	3.005614	0.398622	2.713879
H	3.785930	0.519185	3.264908
H	2.259355	0.202627	3.336847
O	-1.902191	-3.172827	-2.116358
H	-2.349367	-2.442198	-1.638618
H	-2.402576	-3.268737	-2.932021
O	-0.619430	0.633144	-3.717431
H	-0.032201	1.169681	-3.135213
H	-0.526512	1.007788	-4.598995
O	0.376000	-2.408243	2.661183
H	-0.199708	-1.904325	2.048727
H	1.232201	-2.414171	2.206076
O	0.856239	-0.188699	4.196751
H	0.648913	-1.029509	3.727886
H	0.237143	0.448143	3.821136
O	0.395872	-1.876878	-2.918806
H	0.043953	-1.068260	-3.333506
H	-0.402278	-2.371118	-2.633154
O	2.792907	-1.795822	1.126505
H	3.634383	-2.232991	0.964501
H	2.994493	-1.029187	1.706813
O	-0.783438	1.876856	1.939184
H	0.166027	2.105149	1.846429
H	1.873204	-1.011776	-0.186584
H	-0.843303	0.937915	1.658501
H	0.970960	-1.107181	-1.486250

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	0.979204
O1	H45	0.987310
H2	O10	0.976816
H3	O12	0.979618
O4	H5	0.986645
O4	H8	0.981132
O6	H7	0.977517
O6	H9	0.977718
O10	H11	0.977724
O12	H13	0.963714
O14	H15	0.962337
O14	H16	0.988862
O17	H19	0.962537
O17	H18	0.996138
O20	H22	0.991668
O20	H21	0.962840
O23	H24	0.980826
O23	H25	0.961712
O26	H27	0.985742
O26	H28	0.962365
O29	H31	0.969659
O29	H30	0.980038
O32	H33	0.984774
O32	H34	0.964331
O35	H36	0.974518
O35	H37	0.981282
O38	H40	0.982407
O38	H39	0.962000
O41	H44	0.981823
O41	H42	0.980920

Solvation input


CPCM Dielectric	-0.10237945Eh
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	-1144.34495225	Eh
Nuclear Repulsion	1451.57498857	Eh
Electronic Energy	-2595.91994082	Eh
One Electron Energy	-4472.88657954	Eh
Two Electron Energy	1876.96663872	Eh
Potential Energy	-2281.41812926	Eh
Kinetic Energy	1137.07317701	Eh
Virial Ratio	2.00639517

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.48742	0.11464	0.60206
y	0.80447	0.03525	0.83972
z	-1.39806	0.05101	-1.34705
μ [Debye]			4.31519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34495225	Eh
Dispersion correction	-0.02057446	Eh
Final Single Point Energy	-1144.21978478	Eh
CPCM Dielectric	-0.10237945	Eh
Nuclear Repulsion	1451.57498857	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF261_orca
O	1.205090	-0.532495	-0.718330
H	-2.180144	0.967845	-2.811544
H	2.348257	1.824352	1.894572
O	-0.910417	-0.686941	0.963161
H	-0.165603	-0.620106	0.319535
O	0.883758	1.972378	-1.861779
H	1.113062	1.147794	-1.389529
H	-1.709713	-0.846607	0.417035
H	0.124596	2.333467	-1.362560
O	-2.887971	1.157177	-2.165554
H	-2.467331	1.781436	-1.541609
O	1.862054	2.563543	1.474030
H	1.870882	2.355864	0.533001
O	-1.421072	2.813325	-0.502191
H	-1.583063	3.760939	-0.458840
H	-1.253268	2.521744	0.427686
O	-2.996054	-1.077565	-0.758458
H	-2.999259	-0.240136	-1.297896
H	-3.889527	-1.179995	-0.415397
O	3.005614	0.398622	2.713879
H	3.785930	0.519185	3.264908
H	2.259355	0.202627	3.336847
O	-1.902191	-3.172827	-2.116358
H	-2.349367	-2.442198	-1.638618
H	-2.402576	-3.268737	-2.932021
O	-0.619430	0.633144	-3.717431
H	-0.032201	1.169681	-3.135213
H	-0.526512	1.007788	-4.598995
O	0.376000	-2.408243	2.661183
H	-0.199708	-1.904325	2.048727
H	1.232201	-2.414171	2.206076
O	0.856239	-0.188699	4.196751
H	0.648913	-1.029509	3.727886
H	0.237143	0.448143	3.821136
O	0.395872	-1.876878	-2.918806
H	0.043953	-1.068260	-3.333506
H	-0.402278	-2.371118	-2.633154
O	2.792907	-1.795822	1.126505
H	3.634383	-2.232991	0.964501
H	2.994493	-1.029187	1.706813
O	-0.783438	1.876856	1.939184
H	0.166027	2.105149	1.846429
H	1.873204	-1.011776	-0.186584
H	-0.843303	0.937915	1.658501
H	0.970960	-1.107181	-1.486250

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	0.979204
O1	H45	0.987310
H2	O10	0.976816
H3	O12	0.979618
O4	H5	0.986645
O4	H8	0.981132
O6	H7	0.977517
O6	H9	0.977718
O10	H11	0.977724
O12	H13	0.963714
O14	H15	0.962337
O14	H16	0.988862
O17	H19	0.962537
O17	H18	0.996138
O20	H22	0.991668
O20	H21	0.962840
O23	H24	0.980826
O23	H25	0.961712
O26	H27	0.985742
O26	H28	0.962365
O29	H31	0.969659
O29	H30	0.980038
O32	H33	0.984774
O32	H34	0.964331
O35	H36	0.974518
O35	H37	0.981282
O38	H40	0.982407
O38	H39	0.962000
O41	H44	0.981823
O41	H42	0.980920

Solvation input


CPCM Dielectric	-0.10237914Eh
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	-1144.34492537	Eh
Nuclear Repulsion	1451.57498857	Eh
Electronic Energy	-2595.91991394	Eh
One Electron Energy	-4472.88471758	Eh
Two Electron Energy	1876.96480364	Eh
Potential Energy	-2281.41615526	Eh
Kinetic Energy	1137.07122989	Eh
Virial Ratio	2.00639687

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.48742	0.11443	0.60185
y	0.80447	0.03499	0.83946
z	-1.39806	0.05077	-1.34729
μ [Debye]			4.31515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34492537	Eh
Dispersion correction	-0.02057446	Eh
Final Single Point Energy	-1144.2197579	Eh
CPCM Dielectric	-0.10237914	Eh
Nuclear Repulsion	1451.57498857	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF261_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496773
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