/15H2O/15-agua/water CONF76

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF76_orca
O	2.420076	1.012939	2.608512
H	-0.534935	1.685341	0.270230
H	-0.956999	0.004232	-2.958219
O	1.900123	-1.793948	2.748134
H	2.185738	-0.866530	2.826532
O	-1.458718	2.663487	1.358225
H	-2.308808	2.232528	1.203331
H	0.924193	-1.734749	2.735236
H	-1.092801	2.213786	2.156181
O	-0.085126	0.986717	-0.262276
H	-0.558755	0.165585	-0.032726
O	-0.661606	0.930572	-2.912994
H	-0.416444	1.036581	-1.965881
O	-3.641484	0.849233	0.076710
H	-3.442259	1.344668	-0.750423
H	-4.585629	0.664780	0.045044
O	-0.828940	-1.353076	2.671973
H	-1.194491	-1.364268	1.759322
H	-1.419048	-1.897760	3.202438
O	-2.981036	2.307447	-2.128827
H	-2.593766	3.067250	-1.679182
H	-2.212165	1.837213	-2.507414
O	2.619131	0.626110	-0.159480
H	1.651707	0.781941	-0.205385
H	2.700757	-0.345912	-0.084117
O	2.629048	-2.152502	0.195768
H	2.337374	-2.094650	1.140870
H	3.512102	-2.535597	0.218680
O	-0.305656	1.302230	3.416040
H	-0.577118	0.387220	3.213187
H	0.633767	1.323923	3.162247
O	1.419629	-2.374953	-2.349737
H	1.745416	-1.523618	-2.704078
H	1.741617	-2.385003	-1.431569
O	-1.877349	-1.219672	0.200820
H	-2.577698	-0.536539	0.123154
H	-1.687606	-1.536595	-0.707920
O	-1.205140	-1.853069	-2.368356
H	-1.654600	-2.547478	-2.860928
H	-0.247461	-2.105341	-2.356201
O	2.196115	0.209565	-3.150841
H	1.279218	0.523367	-3.211027
H	2.573219	0.970997	1.642347
H	2.471320	0.463326	-2.256441
H	3.185216	1.465332	2.977092

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	0.979125
O1	H45	0.962263
H2	O10	0.986897
H3	O12	0.973349
O4	H5	0.973564
O4	H8	0.977809
O6	H9	0.986337
O6	H7	0.965594
O10	H11	0.975333
O12	H13	0.984056
O14	H16	0.962515
O14	H15	0.984528
O17	H18	0.983201
O17	H19	0.962445
O20	H21	0.964085
O20	H22	0.977553
O23	H24	0.980969
O23	H25	0.978350
O26	H27	0.990777
O26	H28	0.962845
O29	H31	0.973343
O29	H30	0.975748
O32	H34	0.973041
O32	H33	0.977991
O35	H36	0.981423
O35	H37	0.980944
O38	H39	0.962728
O38	H40	0.990423
O41	H44	0.969579
O41	H42	0.970976

Solvation input


CPCM Dielectric	-0.09602551Eh
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	-1144.34302925	Eh
Nuclear Repulsion	1459.68458580	Eh
Electronic Energy	-2604.02761506	Eh
One Electron Energy	-4488.20002801	Eh
Two Electron Energy	1884.17241295	Eh
Potential Energy	-2281.37231239	Eh
Kinetic Energy	1137.02928314	Eh
Virial Ratio	2.00643233

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.16287	-0.27323	-1.43610
y	-1.32190	-0.14655	-1.46845
z	0.89649	0.14832	1.04480
μ [Debye]			5.85736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34302925	Eh
Dispersion correction	-0.02091389	Eh
Final Single Point Energy	-1144.21739964	Eh
CPCM Dielectric	-0.09602551	Eh
Nuclear Repulsion	1459.6845858	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF76_orca
O	2.420855	1.008573	2.607233
H	-0.536031	1.690429	0.264716
H	-0.952645	0.000869	-2.950254
O	1.899723	-1.795966	2.746920
H	2.185004	-0.868553	2.825335
O	-1.458587	2.662602	1.359496
H	-2.308639	2.232428	1.201233
H	0.923752	-1.736339	2.734874
H	-1.094115	2.210662	2.156045
O	-0.081552	0.990879	-0.262938
H	-0.559243	0.171825	-0.035270
O	-0.663278	0.928696	-2.909895
H	-0.410348	1.034989	-1.964619
O	-3.637503	0.853135	0.079919
H	-3.439682	1.345451	-0.749038
H	-4.580628	0.665403	0.048804
O	-0.828957	-1.354592	2.670648
H	-1.194304	-1.366815	1.758085
H	-1.419725	-1.898299	3.200837
O	-2.984666	2.302769	-2.128068
H	-2.596216	3.064562	-1.685114
H	-2.216540	1.832343	-2.507864
O	2.617959	0.627772	-0.156842
H	1.649971	0.782237	-0.200096
H	2.698623	-0.344570	-0.082929
O	2.626478	-2.151491	0.195105
H	2.336117	-2.095359	1.140708
H	3.512895	-2.525240	0.217545
O	-0.306579	1.303012	3.412720
H	-0.577866	0.387823	3.210081
H	0.632667	1.323443	3.159102
O	1.418507	-2.372932	-2.350036
H	1.742677	-1.520049	-2.701121
H	1.742558	-2.385975	-1.432388
O	-1.876585	-1.217053	0.200276
H	-2.577333	-0.533740	0.122896
H	-1.688721	-1.534830	-0.708917
O	-1.203918	-1.852329	-2.367034
H	-1.655055	-2.545233	-2.859162
H	-0.246816	-2.106801	-2.354480
O	2.197075	0.208038	-3.150502
H	1.280543	0.522756	-3.210083
H	2.573189	0.972635	1.640755
H	2.470359	0.459995	-2.255904
H	3.186727	1.457963	2.977222

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	0.979069
O1	H45	0.961979
H2	O10	0.987087
H3	O12	0.972741
O4	H5	0.973462
O4	H8	0.977865
O6	H9	0.985688
O6	H7	0.965756
O10	H11	0.975126
O12	H13	0.984286
O14	H16	0.962131
O14	H15	0.984214
O17	H18	0.983056
O17	H19	0.962146
O20	H21	0.963032
O20	H22	0.977529
O23	H24	0.981189
O23	H25	0.978478
O26	H27	0.990770
O26	H28	0.962251
O29	H31	0.973099
O29	H30	0.975823
O32	H34	0.973271
O32	H33	0.977628
O35	H36	0.981811
O35	H37	0.981278
O38	H39	0.962201
O38	H40	0.990433
O41	H44	0.968748
O41	H42	0.970890

Solvation input


CPCM Dielectric	-0.09605166Eh
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	-1144.34321484	Eh
Nuclear Repulsion	1460.27728428	Eh
Electronic Energy	-2604.62049912	Eh
One Electron Energy	-4489.36705594	Eh
Two Electron Energy	1884.74655682	Eh
Potential Energy	-2281.39012710	Eh
Kinetic Energy	1137.04691226	Eh
Virial Ratio	2.00641689

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.16262	-0.27267	-1.43529
y	-1.32197	-0.14571	-1.46768
z	0.88813	0.14585	1.03397
μ [Debye]			5.84239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34321484	Eh
Dispersion correction	-0.02093238	Eh
Final Single Point Energy	-1144.21742399	Eh
CPCM Dielectric	-0.09605166	Eh
Nuclear Repulsion	1460.27728428	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF76_orca
O	2.421851	0.998547	2.606018
H	-0.527161	1.700725	0.264041
H	-0.949125	-0.007641	-2.931021
O	1.898872	-1.801591	2.744288
H	2.182630	-0.873522	2.821643
O	-1.462813	2.660897	1.357299
H	-2.310703	2.226332	1.198135
H	0.922756	-1.741936	2.732104
H	-1.092960	2.209281	2.151027
O	-0.075123	1.002199	-0.267788
H	-0.555494	0.185910	-0.036853
O	-0.659660	0.920410	-2.906810
H	-0.420696	1.040414	-1.958939
O	-3.626317	0.862146	0.087761
H	-3.434206	1.351042	-0.744674
H	-4.568040	0.669363	0.061773
O	-0.828561	-1.359376	2.667329
H	-1.193942	-1.371347	1.754949
H	-1.421122	-1.901795	3.196168
O	-2.990660	2.286033	-2.131714
H	-2.605830	3.054307	-1.699596
H	-2.218983	1.816375	-2.505699
O	2.613462	0.634500	-0.149230
H	1.644252	0.785301	-0.197613
H	2.692177	-0.338510	-0.078062
O	2.620916	-2.144781	0.192998
H	2.331615	-2.093555	1.139492
H	3.512760	-2.503665	0.214919
O	-0.311043	1.304242	3.401951
H	-0.580493	0.388027	3.201266
H	0.628785	1.322236	3.151621
O	1.415766	-2.370016	-2.348578
H	1.738631	-1.516427	-2.698507
H	1.741263	-2.382669	-1.431112
O	-1.874086	-1.209442	0.199109
H	-2.574398	-0.524616	0.121603
H	-1.687703	-1.527914	-0.710789
O	-1.200599	-1.849744	-2.362798
H	-1.656032	-2.539013	-2.854711
H	-0.244041	-2.107827	-2.351780
O	2.200640	0.201141	-3.146876
H	1.285942	0.519780	-3.209682
H	2.577942	0.963757	1.639853
H	2.469346	0.457126	-2.253254
H	3.190371	1.440450	2.978623

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	0.979311
O1	H45	0.961632
H2	O10	0.987481
H3	O12	0.972448
O4	H5	0.973558
O4	H8	0.978013
O6	H9	0.985268
O6	H7	0.965970
O10	H11	0.974892
O12	H13	0.984868
O14	H16	0.961604
O14	H15	0.984314
O17	H18	0.982896
O17	H19	0.961778
O20	H21	0.961803
O20	H22	0.977716
O23	H24	0.982064
O23	H25	0.978780
O26	H27	0.991045
O26	H28	0.961594
O29	H31	0.972762
O29	H30	0.975873
O32	H33	0.977398
O32	H34	0.973577
O35	H36	0.982563
O35	H37	0.981874
O38	H39	0.961504
O38	H40	0.990824
O41	H44	0.967622
O41	H42	0.970643

Solvation input


CPCM Dielectric	-0.09613608Eh
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	-1144.34379254	Eh
Nuclear Repulsion	1461.92915178	Eh
Electronic Energy	-2606.27294431	Eh
One Electron Energy	-4492.63158885	Eh
Two Electron Energy	1886.35864454	Eh
Potential Energy	-2281.41058451	Eh
Kinetic Energy	1137.06679197	Eh
Virial Ratio	2.00639980

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.17175	-0.27670	-1.44846
y	-1.30709	-0.14293	-1.45002
z	0.89812	0.13925	1.03738
μ [Debye]			5.83881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34379254	Eh
Dispersion correction	-0.02098556	Eh
Final Single Point Energy	-1144.21746033	Eh
CPCM Dielectric	-0.09613608	Eh
Nuclear Repulsion	1461.92915178	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF76_orca
O	2.422795	0.991631	2.606771
H	-0.527821	1.706130	0.262045
H	-0.946702	-0.013255	-2.924817
O	1.898158	-1.805202	2.743037
H	2.181468	-0.876712	2.820410
O	-1.464515	2.662080	1.355998
H	-2.310539	2.225022	1.193113
H	0.921969	-1.745851	2.730930
H	-1.093980	2.208069	2.148742
O	-0.073477	1.008332	-0.269184
H	-0.551758	0.191151	-0.036588
O	-0.662608	0.917341	-2.904602
H	-0.410730	1.038063	-1.959839
O	-3.620699	0.867096	0.093521
H	-3.431361	1.351496	-0.742963
H	-4.562274	0.672319	0.071373
O	-0.828173	-1.362064	2.666044
H	-1.193198	-1.371693	1.753336
H	-1.422280	-1.904276	3.193638
O	-2.995701	2.277771	-2.133764
H	-2.610518	3.050194	-1.708163
H	-2.224352	1.807418	-2.507558
O	2.611865	0.637904	-0.145274
H	1.642586	0.791872	-0.194427
H	2.686893	-0.335713	-0.076515
O	2.617878	-2.141079	0.191535
H	2.328870	-2.092169	1.138561
H	3.513318	-2.491908	0.212946
O	-0.312628	1.303398	3.397318
H	-0.581962	0.387031	3.197330
H	0.627417	1.320823	3.147589
O	1.414742	-2.369860	-2.347654
H	1.739023	-1.516590	-2.698373
H	1.739921	-2.381718	-1.430027
O	-1.872395	-1.204919	0.199292
H	-2.571288	-0.518325	0.122591
H	-1.685789	-1.522665	-0.710857
O	-1.198795	-1.847518	-2.359741
H	-1.656707	-2.534494	-2.853018
H	-0.242171	-2.107265	-2.350109
O	2.200183	0.198698	-3.144812
H	1.285505	0.517762	-3.207425
H	2.576800	0.959949	1.639563
H	2.469760	0.457058	-2.251769
H	3.193484	1.429846	2.979596

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	0.979904
O1	H45	0.961765
H2	O10	0.987702
H3	O12	0.973204
O4	H5	0.973830
O4	H8	0.978067
O6	H9	0.985832
O6	H7	0.966079
O10	H11	0.975007
O12	H13	0.985187
O14	H16	0.961765
O14	H15	0.984986
O17	H18	0.983042
O17	H19	0.961932
O20	H21	0.962361
O20	H22	0.977718
O23	H24	0.982662
O23	H25	0.978921
O26	H27	0.991351
O26	H28	0.961952
O29	H31	0.972807
O29	H30	0.975840
O32	H33	0.977871
O32	H34	0.973613
O35	H36	0.982724
O35	H37	0.981914
O38	H39	0.961739
O38	H40	0.991308
O41	H44	0.967960
O41	H42	0.970751

Solvation input


CPCM Dielectric	-0.09614653Eh
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	-1144.34412822	Eh
Nuclear Repulsion	1462.65396240	Eh
Electronic Energy	-2606.99809062	Eh
One Electron Energy	-4494.06848296	Eh
Two Electron Energy	1887.07039234	Eh
Potential Energy	-2281.40312479	Eh
Kinetic Energy	1137.05899657	Eh
Virial Ratio	2.00640700

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.15671	-0.27682	-1.43353
y	-1.30319	-0.14390	-1.44709
z	0.88425	0.13375	1.01801
μ [Debye]			5.78805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34412822	Eh
Dispersion correction	-0.02101135	Eh
Final Single Point Energy	-1144.21749838	Eh
CPCM Dielectric	-0.09614653	Eh
Nuclear Repulsion	1462.6539624	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF76_orca
O	2.423542	0.984973	2.608310
H	-0.532628	1.710573	0.257625
H	-0.946963	-0.017558	-2.924988
O	1.897279	-1.808253	2.741932
H	2.180902	-0.879680	2.820999
O	-1.463723	2.664336	1.354503
H	-2.309553	2.228163	1.187555
H	0.921048	-1.749201	2.730882
H	-1.096793	2.207366	2.148053
O	-0.073145	1.012487	-0.269165
H	-0.548640	0.193378	-0.036954
O	-0.663089	0.913931	-2.905795
H	-0.411223	1.038494	-1.961413
O	-3.617327	0.870222	0.098011
H	-3.430323	1.350661	-0.742106
H	-4.559377	0.675670	0.080200
O	-0.827913	-1.363769	2.665654
H	-1.192315	-1.370773	1.752341
H	-1.422985	-1.906292	3.192313
O	-2.997282	2.270571	-2.136833
H	-2.613402	3.046065	-1.713874
H	-2.225401	1.800317	-2.510156
O	2.611911	0.640913	-0.143014
H	1.643128	0.799558	-0.190841
H	2.684543	-0.333093	-0.076004
O	2.615999	-2.137132	0.190016
H	2.327245	-2.090572	1.137517
H	3.512684	-2.485619	0.210086
O	-0.312750	1.301198	3.394915
H	-0.582905	0.384929	3.195703
H	0.627563	1.318505	3.145560
O	1.414618	-2.370727	-2.347626
H	1.740131	-1.517142	-2.698039
H	1.740035	-2.383795	-1.430059
O	-1.869583	-1.201063	0.200447
H	-2.568016	-0.513847	0.126239
H	-1.683635	-1.518161	-0.709880
O	-1.197212	-1.844806	-2.357646
H	-1.656028	-2.530792	-2.852280
H	-0.240454	-2.105797	-2.346963
O	2.199569	0.199118	-3.143293
H	1.283857	0.515682	-3.205974
H	2.573950	0.958038	1.639738
H	2.469600	0.456563	-2.249368
H	3.195301	1.421560	2.981381

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	0.980551
O1	H45	0.961978
H2	O10	0.987905
H3	O12	0.973974
O4	H5	0.974136
O4	H8	0.978078
O6	H9	0.986499
O6	H7	0.966202
O10	H11	0.975170
O12	H13	0.985297
O14	H16	0.962095
O14	H15	0.985692
O17	H18	0.983351
O17	H19	0.962191
O20	H21	0.963145
O20	H22	0.977911
O23	H24	0.982851
O23	H25	0.979006
O26	H27	0.991617
O26	H28	0.962232
O29	H31	0.972968
O29	H30	0.975817
O32	H34	0.973651
O32	H33	0.978445
O35	H36	0.982640
O35	H37	0.981745
O38	H39	0.962160
O38	H40	0.991774
O41	H44	0.968657
O41	H42	0.970912

Solvation input


CPCM Dielectric	-0.09616685Eh
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	-1144.34438332	Eh
Nuclear Repulsion	1463.07828259	Eh
Electronic Energy	-2607.42266591	Eh
One Electron Energy	-4494.92509299	Eh
Two Electron Energy	1887.50242708	Eh
Potential Energy	-2281.39060141	Eh
Kinetic Energy	1137.04621810	Eh
Virial Ratio	2.00641853

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.16734	-0.27997	-1.44730
y	-1.29914	-0.14642	-1.44556
z	0.87936	0.13023	1.00958
μ [Debye]			5.79820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34438332	Eh
Dispersion correction	-0.02102564	Eh
Final Single Point Energy	-1144.21752789	Eh
CPCM Dielectric	-0.09616685	Eh
Nuclear Repulsion	1463.07828259	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF76_orca
O	2.423255	0.968100	2.613209
H	-0.533086	1.725217	0.255236
H	-0.944857	-0.031576	-2.921739
O	1.894729	-1.816976	2.739252
H	2.178053	-0.887782	2.820508
O	-1.466701	2.670574	1.347478
H	-2.309585	2.229608	1.175887
H	0.918310	-1.759371	2.729256
H	-1.099658	2.210138	2.140249
O	-0.072112	1.027241	-0.271273
H	-0.541351	0.204825	-0.037016
O	-0.669028	0.903957	-2.908767
H	-0.407886	1.038890	-1.968228
O	-3.605763	0.882004	0.112535
H	-3.427076	1.349783	-0.738098
H	-4.548236	0.685911	0.107474
O	-0.827628	-1.369522	2.664724
H	-1.190281	-1.369815	1.749874
H	-1.425618	-1.912004	3.188623
O	-3.004922	2.248802	-2.145651
H	-2.624610	3.034743	-1.736301
H	-2.231830	1.778499	-2.517617
O	2.610021	0.650223	-0.133597
H	1.642876	0.817155	-0.190635
H	2.678161	-0.324895	-0.073579
O	2.610159	-2.126167	0.186272
H	2.322914	-2.087344	1.135291
H	3.512296	-2.462182	0.202130
O	-0.316103	1.295549	3.384757
H	-0.586346	0.378287	3.190102
H	0.626093	1.311728	3.141532
O	1.414737	-2.373998	-2.346844
H	1.741004	-1.519817	-2.697269
H	1.739379	-2.386922	-1.428831
O	-1.860424	-1.189016	0.204250
H	-2.557663	-0.500000	0.135378
H	-1.676697	-1.506319	-0.706237
O	-1.191474	-1.838045	-2.350922
H	-1.655301	-2.518456	-2.849662
H	-0.234812	-2.103430	-2.343555
O	2.196403	0.197230	-3.137788
H	1.280043	0.512615	-3.202484
H	2.573198	0.945926	1.643465
H	2.468601	0.457317	-2.244388
H	3.199126	1.394573	2.990462

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	0.981518
O1	H45	0.962380
H2	O10	0.988372
H3	O12	0.975434
O4	H5	0.974821
O4	H8	0.978168
O6	H9	0.987526
O6	H7	0.966617
O10	H11	0.975413
O12	H13	0.985401
O14	H16	0.962670
O14	H15	0.987078
O17	H18	0.984108
O17	H19	0.962470
O20	H21	0.964317
O20	H22	0.978374
O23	H24	0.983102
O23	H25	0.979337
O26	H27	0.992297
O26	H28	0.962813
O29	H31	0.973218
O29	H30	0.975854
O32	H34	0.973811
O32	H33	0.979221
O35	H36	0.982664
O35	H37	0.981541
O38	H39	0.962723
O38	H40	0.992817
O41	H44	0.969485
O41	H42	0.971272

Solvation input


CPCM Dielectric	-0.09600843Eh
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	-1144.34504543	Eh
Nuclear Repulsion	1464.44042308	Eh
Electronic Energy	-2608.78546851	Eh
One Electron Energy	-4497.67768809	Eh
Two Electron Energy	1888.89221957	Eh
Potential Energy	-2281.37814255	Eh
Kinetic Energy	1137.03309712	Eh
Virial Ratio	2.00643073

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.15294	-0.28854	-1.44147
y	-1.29400	-0.15591	-1.44991
z	0.86113	0.11510	0.97622
μ [Debye]			5.75878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34504543	Eh
Dispersion correction	-0.02106731	Eh
Final Single Point Energy	-1144.2175547	Eh
CPCM Dielectric	-0.09600843	Eh
Nuclear Repulsion	1464.44042308	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF76_orca
O	2.423179	0.964352	2.614605
H	-0.532302	1.728957	0.253792
H	-0.945406	-0.033746	-2.919150
O	1.894426	-1.819125	2.738558
H	2.177366	-0.889892	2.820374
O	-1.467106	2.671867	1.347416
H	-2.309503	2.230400	1.173875
H	0.917968	-1.761591	2.728806
H	-1.100455	2.209995	2.138931
O	-0.070776	1.031449	-0.272992
H	-0.538918	0.208896	-0.037542
O	-0.669959	0.901734	-2.909872
H	-0.410523	1.039818	-1.969759
O	-3.602920	0.884749	0.114730
H	-3.427027	1.350335	-0.737280
H	-4.545420	0.689750	0.113917
O	-0.827723	-1.371023	2.665291
H	-1.189766	-1.370192	1.750145
H	-1.426514	-1.913322	3.188133
O	-3.007023	2.244307	-2.148442
H	-2.627923	3.031364	-1.741640
H	-2.233080	1.774034	-2.518872
O	2.610341	0.651796	-0.132021
H	1.643587	0.820478	-0.187689
H	2.676271	-0.323488	-0.072694
O	2.609674	-2.124088	0.185584
H	2.322210	-2.087013	1.134592
H	3.512040	-2.458595	0.201150
O	-0.316928	1.294403	3.383503
H	-0.587343	0.377247	3.188374
H	0.625199	1.310113	3.140644
O	1.415116	-2.374590	-2.346861
H	1.741064	-1.520792	-2.697635
H	1.739265	-2.386232	-1.428597
O	-1.857478	-1.186174	0.205222
H	-2.555506	-0.497855	0.136738
H	-1.675152	-1.504696	-0.705241
O	-1.190080	-1.837642	-2.350192
H	-1.654621	-2.516520	-2.849788
H	-0.233818	-2.104331	-2.343195
O	2.196203	0.196458	-3.137342
H	1.279942	0.511455	-3.202849
H	2.572656	0.945237	1.644755
H	2.467561	0.458239	-2.244756
H	3.199525	1.388741	2.992681

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	0.981488
O1	H45	0.962165
H2	O10	0.988446
H3	O12	0.975233
O4	H5	0.974794
O4	H8	0.978200
O6	H9	0.987043
O6	H7	0.966769
O10	H11	0.975288
O12	H13	0.984981
O14	H16	0.962461
O14	H15	0.986727
O17	H18	0.984159
O17	H19	0.962290
O20	H21	0.963672
O20	H22	0.978449
O23	H24	0.982937
O23	H25	0.979309
O26	H27	0.992283
O26	H28	0.962498
O29	H31	0.973052
O29	H30	0.975897
O32	H34	0.973867
O32	H33	0.978905
O35	H36	0.982709
O35	H37	0.981653
O38	H39	0.962429
O38	H40	0.992778
O41	H44	0.968955
O41	H42	0.971107

Solvation input


CPCM Dielectric	-0.09603297Eh
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	-1144.34511606	Eh
Nuclear Repulsion	1464.60267720	Eh
Electronic Energy	-2608.94779326	Eh
One Electron Energy	-4497.98881755	Eh
Two Electron Energy	1889.04102429	Eh
Potential Energy	-2281.38507493	Eh
Kinetic Energy	1137.03995887	Eh
Virial Ratio	2.00642471

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.16240	-0.29020	-1.45260
y	-1.29028	-0.15828	-1.44857
z	0.86220	0.11283	0.97503
μ [Debye]			5.77334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34511606	Eh
Dispersion correction	-0.02107192	Eh
Final Single Point Energy	-1144.21757057	Eh
CPCM Dielectric	-0.09603297	Eh
Nuclear Repulsion	1464.6026772	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF76_orca
O	2.422072	0.957087	2.620335
H	-0.531219	1.738719	0.248405
H	-0.946553	-0.038588	-2.914868
O	1.893722	-1.824467	2.736998
H	2.175651	-0.895104	2.820531
O	-1.468840	2.675259	1.346927
H	-2.309981	2.232120	1.170191
H	0.917199	-1.767178	2.728607
H	-1.102542	2.212157	2.136388
O	-0.067305	1.042156	-0.277492
H	-0.533307	0.219508	-0.039290
O	-0.674075	0.897350	-2.913353
H	-0.416179	1.041442	-1.974614
O	-3.596257	0.892376	0.121253
H	-3.425928	1.350504	-0.734904
H	-4.538900	0.700496	0.130012
O	-0.828137	-1.374746	2.667635
H	-1.188633	-1.371457	1.751821
H	-1.428782	-1.916869	3.187926
O	-3.013279	2.233844	-2.155404
H	-2.636448	3.024560	-1.756281
H	-2.237915	1.764127	-2.523786
O	2.611865	0.656259	-0.125985
H	1.646051	0.826552	-0.187735
H	2.674203	-0.319457	-0.070182
O	2.608645	-2.119368	0.183816
H	2.321167	-2.086474	1.132860
H	3.511390	-2.451198	0.198275
O	-0.320019	1.291485	3.381072
H	-0.589517	0.373764	3.186768
H	0.622553	1.306084	3.141170
O	1.416383	-2.376007	-2.347614
H	1.742106	-1.522849	-2.698241
H	1.740527	-2.386486	-1.429177
O	-1.850345	-1.179941	0.208127
H	-2.549350	-0.492563	0.140047
H	-1.670851	-1.500839	-0.702152
O	-1.187375	-1.837490	-2.348762
H	-1.652626	-2.513216	-2.850874
H	-0.231896	-2.106186	-2.342204
O	2.195597	0.196415	-3.139205
H	1.278797	0.508617	-3.204561
H	2.573826	0.940587	1.651253
H	2.464929	0.458688	-2.247311
H	3.199934	1.375624	3.000852

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	0.981031
O1	H45	0.961788
H2	O10	0.988425
H3	O12	0.974796
O4	H5	0.974770
O4	H8	0.978238
O6	H9	0.985843
O6	H7	0.967019
O10	H11	0.975012
O12	H13	0.984126
O14	H16	0.962014
O14	H15	0.985849
O17	H18	0.984217
O17	H19	0.961964
O20	H21	0.962566
O20	H22	0.978534
O23	H24	0.982654
O23	H25	0.979297
O26	H27	0.992174
O26	H28	0.961909
O29	H31	0.972732
O29	H30	0.976010
O32	H34	0.974015
O32	H33	0.978219
O35	H36	0.982716
O35	H37	0.981734
O38	H39	0.961863
O38	H40	0.992563
O41	H44	0.967885
O41	H42	0.970703

Solvation input


CPCM Dielectric	-0.09613751Eh
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	-1144.34515260	Eh
Nuclear Repulsion	1464.62482834	Eh
Electronic Energy	-2608.96998095	Eh
One Electron Energy	-4498.01670086	Eh
Two Electron Energy	1889.04671991	Eh
Potential Energy	-2281.40739410	Eh
Kinetic Energy	1137.06224150	Eh
Virial Ratio	2.00640502

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.17163	-0.29315	-1.46478
y	-1.29460	-0.16488	-1.45949
z	0.85919	0.10642	0.96561
μ [Debye]			5.80069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.3451526	Eh
Dispersion correction	-0.02107073	Eh
Final Single Point Energy	-1144.21758897	Eh
CPCM Dielectric	-0.09613751	Eh
Nuclear Repulsion	1464.62482834	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF76_orca
O	2.422072	0.957087	2.620335
H	-0.531219	1.738719	0.248405
H	-0.946553	-0.038588	-2.914868
O	1.893722	-1.824467	2.736998
H	2.175651	-0.895104	2.820531
O	-1.468840	2.675259	1.346927
H	-2.309981	2.232120	1.170191
H	0.917199	-1.767178	2.728607
H	-1.102542	2.212157	2.136388
O	-0.067305	1.042156	-0.277492
H	-0.533307	0.219508	-0.039290
O	-0.674075	0.897350	-2.913353
H	-0.416179	1.041442	-1.974614
O	-3.596257	0.892376	0.121253
H	-3.425928	1.350504	-0.734904
H	-4.538900	0.700496	0.130012
O	-0.828137	-1.374746	2.667635
H	-1.188633	-1.371457	1.751821
H	-1.428782	-1.916869	3.187926
O	-3.013279	2.233844	-2.155404
H	-2.636448	3.024560	-1.756281
H	-2.237915	1.764127	-2.523786
O	2.611865	0.656259	-0.125985
H	1.646051	0.826552	-0.187735
H	2.674203	-0.319457	-0.070182
O	2.608645	-2.119368	0.183816
H	2.321167	-2.086474	1.132860
H	3.511390	-2.451198	0.198275
O	-0.320019	1.291485	3.381072
H	-0.589517	0.373764	3.186768
H	0.622553	1.306084	3.141170
O	1.416383	-2.376007	-2.347614
H	1.742106	-1.522849	-2.698241
H	1.740527	-2.386486	-1.429177
O	-1.850345	-1.179941	0.208127
H	-2.549350	-0.492563	0.140047
H	-1.670851	-1.500839	-0.702152
O	-1.187375	-1.837490	-2.348762
H	-1.652626	-2.513216	-2.850874
H	-0.231896	-2.106186	-2.342204
O	2.195597	0.196415	-3.139205
H	1.278797	0.508617	-3.204561
H	2.573826	0.940587	1.651253
H	2.464929	0.458688	-2.247311
H	3.199934	1.375624	3.000852

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	0.981031
O1	H45	0.961788
H2	O10	0.988425
H3	O12	0.974796
O4	H5	0.974770
O4	H8	0.978238
O6	H9	0.985843
O6	H7	0.967019
O10	H11	0.975012
O12	H13	0.984126
O14	H16	0.962014
O14	H15	0.985849
O17	H18	0.984217
O17	H19	0.961964
O20	H21	0.962566
O20	H22	0.978534
O23	H24	0.982654
O23	H25	0.979297
O26	H27	0.992174
O26	H28	0.961909
O29	H31	0.972732
O29	H30	0.976010
O32	H34	0.974015
O32	H33	0.978219
O35	H36	0.982716
O35	H37	0.981734
O38	H39	0.961863
O38	H40	0.992563
O41	H44	0.967885
O41	H42	0.970703

Solvation input


CPCM Dielectric	-0.09613945Eh
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	-1144.34508928	Eh
Nuclear Repulsion	1464.62482834	Eh
Electronic Energy	-2608.96991763	Eh
One Electron Energy	-4498.01321099	Eh
Two Electron Energy	1889.04329336	Eh
Potential Energy	-2281.40329928	Eh
Kinetic Energy	1137.05821000	Eh
Virial Ratio	2.00640854

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.17163	-0.29325	-1.46487
y	-1.29460	-0.16494	-1.45954
z	0.85919	0.10624	0.96542
μ [Debye]			5.80074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34508928	Eh
Dispersion correction	-0.02107073	Eh
Final Single Point Energy	-1144.21752565	Eh
CPCM Dielectric	-0.09613945	Eh
Nuclear Repulsion	1464.62482834	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF76_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496837
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