/15H2O/15-agua/water CONF183

Title:	/15H2O/15-agua/water CONF183_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496751
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 )

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF183_orca
O	2.058942	3.912710	0.847076
H	-1.460736	3.138066	-0.115676
H	0.193936	2.319246	-1.091981
O	3.963431	-1.630450	-0.464884
H	4.433206	-1.868345	-1.270149
O	2.949996	0.860328	-0.871437
H	2.748950	1.074301	0.062953
H	3.600062	-0.733273	-0.644754
H	2.082556	0.729402	-1.271724
O	-2.362959	2.944880	0.243146
H	-2.838787	3.780724	0.242302
O	0.041924	3.250933	-0.879822
H	0.752859	3.490247	-0.245056
O	-2.798564	0.894915	-1.644124
H	-2.773965	1.674798	-1.059263
H	-3.141599	0.182948	-1.067685
O	-1.980251	-3.154027	-0.189770
H	-1.448763	-2.927177	-0.975902
H	-1.331768	-3.101173	0.536904
O	-2.451011	0.762017	2.009482
H	-2.461535	1.583560	1.484569
H	-2.911548	0.111574	1.444290
O	-3.542654	-1.037589	0.183074
H	-4.452954	-1.346348	0.224494
H	-2.981174	-1.845538	0.050399
O	1.841625	-3.331045	-0.407130
H	2.603571	-2.709078	-0.420474
H	1.249045	-3.024167	-1.119257
O	-0.159380	0.247547	-1.358673
H	-1.102101	0.491207	-1.522531
H	-0.098836	0.133789	-0.382287
O	0.177279	-2.737182	1.556148
H	0.413552	-3.189422	2.372266
H	0.869165	-2.985020	0.883961
O	0.029777	-0.048113	1.360703
H	0.084188	-1.018127	1.516045
H	-0.859773	0.243780	1.679616
O	-0.114850	-2.331423	-2.120705
H	-0.107080	-1.366947	-1.905549
H	-0.159462	-2.389890	-3.080205
O	2.243619	1.331898	1.765814
H	2.827508	0.880877	2.386181
H	2.791783	3.928717	0.218743
H	1.406090	0.805774	1.727738
H	2.151627	3.046971	1.291218

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	0.965461
O1	H45	0.977423
H2	O10	0.989990
H3	O12	0.967553
O4	H8	0.984539
O4	H5	0.962151
O6	H7	0.979433
O6	H9	0.964274
O10	H11	0.961794
O12	H13	0.982664
O14	H16	0.978188
O14	H15	0.975133
O17	H19	0.975387
O17	H18	0.975676
O20	H21	0.974976
O20	H22	0.977043
O23	H25	0.992796
O23	H24	0.962130
O26	H27	0.983658
O26	H28	0.975935
O29	H30	0.987392
O29	H31	0.984853
O32	H33	0.962494
O32	H34	0.995975
O35	H36	0.983879
O35	H37	0.989043
O38	H39	0.988214
O38	H40	0.962314
O41	H44	0.989804
O41	H42	0.963951

Solvation input


CPCM Dielectric	-0.09752811Eh
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	-1144.34215382	Eh
Nuclear Repulsion	1454.04522438	Eh
Electronic Energy	-2598.38737820	Eh
One Electron Energy	-4477.66847157	Eh
Two Electron Energy	1879.28109337	Eh
Potential Energy	-2281.42198779	Eh
Kinetic Energy	1137.07983398	Eh
Virial Ratio	2.00638682

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.23653	0.14534	0.38187
y	-0.63203	0.01200	-0.62003
z	-0.09040	0.26552	0.17512
μ [Debye]			1.90368

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34215382	Eh
Dispersion correction	-0.02067555	Eh
Final Single Point Energy	-1144.21733731	Eh
CPCM Dielectric	-0.09752811	Eh
Nuclear Repulsion	1454.04522438	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF183_orca
O	2.057739	3.911849	0.848244
H	-1.461258	3.137415	-0.116073
H	0.195943	2.319011	-1.090849
O	3.964464	-1.630939	-0.466508
H	4.432138	-1.868192	-1.272898
O	2.951029	0.860722	-0.870709
H	2.748954	1.074404	0.063396
H	3.600527	-0.734124	-0.645062
H	2.084007	0.731100	-1.272231
O	-2.363773	2.944302	0.241477
H	-2.839174	3.780371	0.240940
O	0.043011	3.251164	-0.881406
H	0.752899	3.492483	-0.246777
O	-2.800226	0.893762	-1.646456
H	-2.775058	1.674075	-1.062413
H	-3.142516	0.182428	-1.068712
O	-1.981141	-3.154299	-0.188313
H	-1.450080	-2.928557	-0.975038
H	-1.332054	-3.101072	0.537692
O	-2.450555	0.763714	2.010841
H	-2.461141	1.584394	1.484576
H	-2.910666	0.112511	1.446302
O	-3.541873	-1.036205	0.184042
H	-4.452459	-1.343629	0.226227
H	-2.982009	-1.844693	0.048681
O	1.843456	-3.333237	-0.408930
H	2.603748	-2.709386	-0.422312
H	1.249646	-3.026874	-1.120171
O	-0.160299	0.247256	-1.359457
H	-1.102697	0.491594	-1.523001
H	-0.099193	0.133956	-0.383210
O	0.179464	-2.738081	1.555980
H	0.415960	-3.189594	2.372091
H	0.868539	-2.990232	0.882772
O	0.029896	-0.048460	1.360649
H	0.084381	-1.018326	1.516144
H	-0.859227	0.243669	1.680135
O	-0.116513	-2.332640	-2.120060
H	-0.108553	-1.368140	-1.905893
H	-0.161162	-2.391981	-3.079348
O	2.243300	1.332823	1.766628
H	2.824062	0.886606	2.390793
H	2.794104	3.934529	0.227739
H	1.406598	0.805487	1.728084
H	2.152713	3.045911	1.290481

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	0.963210
O1	H45	0.976956
H2	O10	0.989782
H3	O12	0.967556
O4	H8	0.984179
O4	H5	0.961911
O6	H7	0.979309
O6	H9	0.964235
O10	H11	0.961778
O12	H13	0.982308
O14	H16	0.978236
O14	H15	0.975002
O17	H19	0.975310
O17	H18	0.975665
O20	H21	0.974978
O20	H22	0.976971
O23	H25	0.992685
O23	H24	0.962006
O26	H27	0.983572
O26	H28	0.975875
O29	H30	0.987199
O29	H31	0.984697
O32	H33	0.962201
O32	H34	0.995798
O35	H36	0.983762
O35	H37	0.988914
O38	H39	0.988024
O38	H40	0.962158
O41	H44	0.989767
O41	H42	0.962276

Solvation input


CPCM Dielectric	-0.09751431Eh
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	-1144.34204054	Eh
Nuclear Repulsion	1453.78749967	Eh
Electronic Energy	-2598.12954021	Eh
One Electron Energy	-4477.15476119	Eh
Two Electron Energy	1879.02522098	Eh
Potential Energy	-2281.43555871	Eh
Kinetic Energy	1137.09351817	Eh
Virial Ratio	2.00637461

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.23390	0.14472	0.37863
y	-0.62287	0.01064	-0.61224
z	-0.08322	0.26592	0.18270
μ [Debye]			1.88774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34204054	Eh
Dispersion correction	-0.02066467	Eh
Final Single Point Energy	-1144.21732779	Eh
CPCM Dielectric	-0.09751431	Eh
Nuclear Repulsion	1453.78749967	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF183_orca
O	2.058041	3.914857	0.853941
H	-1.462955	3.137550	-0.119245
H	0.198491	2.321179	-1.093099
O	3.964561	-1.632552	-0.470919
H	4.431315	-1.868525	-1.278001
O	2.952021	0.862139	-0.869570
H	2.750429	1.074945	0.064626
H	3.602101	-0.735157	-0.647177
H	2.084931	0.733139	-1.270951
O	-2.364589	2.943309	0.238602
H	-2.840769	3.778931	0.238293
O	0.046949	3.253135	-0.881865
H	0.756101	3.491211	-0.245753
O	-2.802680	0.892253	-1.651540
H	-2.778199	1.672449	-1.067694
H	-3.144187	0.180930	-1.073155
O	-1.983928	-3.155129	-0.186793
H	-1.453133	-2.929280	-0.973617
H	-1.334035	-3.103896	0.538450
O	-2.449683	0.766608	2.013037
H	-2.459225	1.586951	1.486172
H	-2.910469	0.116154	1.448394
O	-3.540734	-1.032668	0.183782
H	-4.451332	-1.339432	0.228095
H	-2.981161	-1.842314	0.055425
O	1.845538	-3.339565	-0.412629
H	2.605774	-2.715754	-0.425486
H	1.251602	-3.031588	-1.122855
O	-0.161171	0.246976	-1.360901
H	-1.103520	0.489724	-1.525330
H	-0.100384	0.133782	-0.384895
O	0.181700	-2.741862	1.554451
H	0.421012	-3.192330	2.370078
H	0.873000	-2.988124	0.882010
O	0.030390	-0.049796	1.361116
H	0.085046	-1.019493	1.516510
H	-0.858138	0.242703	1.681151
O	-0.119799	-2.335479	-2.119096
H	-0.110789	-1.371013	-1.905982
H	-0.165123	-2.395752	-3.078158
O	2.241329	1.336387	1.768648
H	2.819094	0.895685	2.397558
H	2.796616	3.940072	0.239054
H	1.405289	0.808172	1.730166
H	2.149655	3.047339	1.293243

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	0.961361
O1	H45	0.976712
H2	O10	0.989307
H3	O12	0.967536
O4	H8	0.983749
O4	H5	0.961730
O6	H7	0.979106
O6	H9	0.964154
O10	H11	0.961775
O12	H13	0.981945
O14	H16	0.978334
O14	H15	0.974772
O17	H19	0.975173
O17	H18	0.975624
O20	H21	0.975008
O20	H22	0.976850
O23	H25	0.992534
O23	H24	0.961903
O26	H27	0.983496
O26	H28	0.975721
O29	H30	0.986907
O29	H31	0.984427
O32	H33	0.961997
O32	H34	0.995348
O35	H36	0.983589
O35	H37	0.988666
O38	H39	0.987772
O38	H40	0.962022
O41	H44	0.989674
O41	H42	0.961019

Solvation input


CPCM Dielectric	-0.09760265Eh
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	-1144.34185697	Eh
Nuclear Repulsion	1453.10935706	Eh
Electronic Energy	-2597.45121403	Eh
One Electron Energy	-4475.79062388	Eh
Two Electron Energy	1878.33940985	Eh
Potential Energy	-2281.44332961	Eh
Kinetic Energy	1137.10147264	Eh
Virial Ratio	2.00636740

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.23402	0.14307	0.37709
y	-0.61509	0.00731	-0.60778
z	-0.06884	0.26600	0.19716
μ [Debye]			1.88583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34185697	Eh
Dispersion correction	-0.0206417	Eh
Final Single Point Energy	-1144.21734503	Eh
CPCM Dielectric	-0.09760265	Eh
Nuclear Repulsion	1453.10935706	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF183_orca
O	2.056604	3.917187	0.859219
H	-1.463560	3.136734	-0.120420
H	0.201893	2.321887	-1.092699
O	3.965311	-1.633851	-0.474398
H	4.430817	-1.868830	-1.282523
O	2.953224	0.863303	-0.868039
H	2.751470	1.076130	0.065957
H	3.602544	-0.736437	-0.648987
H	2.086268	0.734978	-1.269852
O	-2.365547	2.942374	0.235468
H	-2.841170	3.778318	0.235675
O	0.049403	3.254006	-0.883146
H	0.757702	3.493651	-0.246789
O	-2.804932	0.890158	-1.655412
H	-2.780070	1.671336	-1.073104
H	-3.145762	0.180043	-1.075034
O	-1.985622	-3.155740	-0.184267
H	-1.455016	-2.931191	-0.971621
H	-1.335315	-3.104057	0.540429
O	-2.448440	0.769458	2.015001
H	-2.458257	1.589047	1.486951
H	-2.909313	0.118525	1.451090
O	-3.539574	-1.030151	0.185847
H	-4.450694	-1.335360	0.230285
H	-2.981934	-1.840343	0.053485
O	1.847846	-3.344204	-0.416001
H	2.606824	-2.719057	-0.429314
H	1.252644	-3.036484	-1.125127
O	-0.161940	0.246170	-1.362539
H	-1.103905	0.489437	-1.527394
H	-0.101221	0.133388	-0.386680
O	0.185266	-2.743537	1.553764
H	0.424580	-3.193876	2.369478
H	0.873888	-2.993859	0.880539
O	0.031016	-0.050349	1.360931
H	0.086380	-1.019860	1.516180
H	-0.857056	0.242050	1.681802
O	-0.122657	-2.338360	-2.118438
H	-0.113036	-1.373922	-1.906004
H	-0.168956	-2.399176	-3.077417
O	2.239335	1.339607	1.770806
H	2.815843	0.902261	2.403396
H	2.798046	3.946010	0.247721
H	1.404023	0.810494	1.731932
H	2.148050	3.048962	1.297347

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	0.961508
O1	H45	0.976797
H2	O10	0.988945
H3	O12	0.967477
O4	H8	0.983582
O4	H5	0.961757
O6	H7	0.978953
O6	H9	0.964123
O10	H11	0.961779
O12	H13	0.981869
O14	H16	0.978400
O14	H15	0.974649
O17	H19	0.975066
O17	H18	0.975649
O20	H21	0.975018
O20	H22	0.976787
O23	H25	0.992418
O23	H24	0.961908
O26	H27	0.983379
O26	H28	0.975611
O29	H30	0.986739
O29	H31	0.984229
O32	H33	0.962011
O32	H34	0.995034
O35	H36	0.983422
O35	H37	0.988497
O38	H39	0.987604
O38	H40	0.962020
O41	H44	0.989554
O41	H42	0.961147

Solvation input


CPCM Dielectric	-0.09764347Eh
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	-1144.34171150	Eh
Nuclear Repulsion	1452.54283447	Eh
Electronic Energy	-2596.88454597	Eh
One Electron Energy	-4474.66478576	Eh
Two Electron Energy	1877.78023979	Eh
Potential Energy	-2281.43963073	Eh
Kinetic Energy	1137.09791923	Eh
Virial Ratio	2.00637042

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.23067	0.14178	0.37245
y	-0.60874	0.00580	-0.60294
z	-0.06517	0.26659	0.20142
μ [Debye]			1.87273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.3417115	Eh
Dispersion correction	-0.02062174	Eh
Final Single Point Energy	-1144.21735407	Eh
CPCM Dielectric	-0.09764347	Eh
Nuclear Repulsion	1452.54283447	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF183_orca
O	2.056604	3.917187	0.859219
H	-1.463560	3.136734	-0.120420
H	0.201893	2.321887	-1.092699
O	3.965311	-1.633851	-0.474398
H	4.430817	-1.868830	-1.282523
O	2.953224	0.863303	-0.868039
H	2.751470	1.076130	0.065957
H	3.602544	-0.736437	-0.648987
H	2.086268	0.734978	-1.269852
O	-2.365547	2.942374	0.235468
H	-2.841170	3.778318	0.235675
O	0.049403	3.254006	-0.883146
H	0.757702	3.493651	-0.246789
O	-2.804932	0.890158	-1.655412
H	-2.780070	1.671336	-1.073104
H	-3.145762	0.180043	-1.075034
O	-1.985622	-3.155740	-0.184267
H	-1.455016	-2.931191	-0.971621
H	-1.335315	-3.104057	0.540429
O	-2.448440	0.769458	2.015001
H	-2.458257	1.589047	1.486951
H	-2.909313	0.118525	1.451090
O	-3.539574	-1.030151	0.185847
H	-4.450694	-1.335360	0.230285
H	-2.981934	-1.840343	0.053485
O	1.847846	-3.344204	-0.416001
H	2.606824	-2.719057	-0.429314
H	1.252644	-3.036484	-1.125127
O	-0.161940	0.246170	-1.362539
H	-1.103905	0.489437	-1.527394
H	-0.101221	0.133388	-0.386680
O	0.185266	-2.743537	1.553764
H	0.424580	-3.193876	2.369478
H	0.873888	-2.993859	0.880539
O	0.031016	-0.050349	1.360931
H	0.086380	-1.019860	1.516180
H	-0.857056	0.242050	1.681802
O	-0.122657	-2.338360	-2.118438
H	-0.113036	-1.373922	-1.906004
H	-0.168956	-2.399176	-3.077417
O	2.239335	1.339607	1.770806
H	2.815843	0.902261	2.403396
H	2.798046	3.946010	0.247721
H	1.404023	0.810494	1.731932
H	2.148050	3.048962	1.297347

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	0.961508
O1	H45	0.976797
H2	O10	0.988945
H3	O12	0.967477
O4	H8	0.983582
O4	H5	0.961757
O6	H7	0.978953
O6	H9	0.964123
O10	H11	0.961779
O12	H13	0.981869
O14	H16	0.978400
O14	H15	0.974649
O17	H19	0.975066
O17	H18	0.975649
O20	H21	0.975018
O20	H22	0.976787
O23	H25	0.992418
O23	H24	0.961908
O26	H27	0.983379
O26	H28	0.975611
O29	H30	0.986739
O29	H31	0.984229
O32	H33	0.962011
O32	H34	0.995034
O35	H36	0.983422
O35	H37	0.988497
O38	H39	0.987604
O38	H40	0.962020
O41	H44	0.989554
O41	H42	0.961147

Solvation input


CPCM Dielectric	-0.09764911Eh
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	-1144.34175046	Eh
Nuclear Repulsion	1452.54283447	Eh
Electronic Energy	-2596.88458494	Eh
One Electron Energy	-4474.66546023	Eh
Two Electron Energy	1877.78087529	Eh
Potential Energy	-2281.44088477	Eh
Kinetic Energy	1137.09913431	Eh
Virial Ratio	2.00636938

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.23067	0.14158	0.37225
y	-0.60874	0.00488	-0.60386
z	-0.06517	0.26637	0.20121
μ [Debye]			1.87422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34175046	Eh
Dispersion correction	-0.02062174	Eh
Final Single Point Energy	-1144.21739304	Eh
CPCM Dielectric	-0.09764911	Eh
Nuclear Repulsion	1452.54283447	Eh

Report data

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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