/15H2O/15-agua/water CONF255

Title:	/15H2O/15-agua/water CONF255_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496771
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 CONF255_orca
O	-0.506720	-0.068757	-0.687827
H	-0.892731	3.401084	-1.321998
H	-3.761158	0.829148	2.703042
O	2.723697	1.908635	0.183003
H	2.281708	1.792420	-0.686856
O	1.459349	-1.498270	-3.355964
H	1.938460	-1.838993	-2.566876
H	2.005171	2.206971	0.774429
H	1.427314	-0.543160	-3.220982
O	-0.398095	3.684264	-2.102724
H	-1.007816	3.528697	-2.832386
O	-2.979180	0.647950	2.172451
H	-3.139997	-0.225922	1.741127
O	-1.664156	2.191735	0.222608
H	-2.271185	1.846863	0.903297
H	-1.323161	1.376433	-0.204245
O	-3.423918	-1.734826	0.989884
H	-3.889495	-2.262432	1.645720
H	-2.614347	-2.252047	0.784412
O	2.583014	-2.540075	-1.097936
H	2.802808	-1.839187	-0.451235
H	1.794893	-2.958428	-0.736517
O	0.467747	-1.279773	1.567785
H	1.414990	-1.071557	1.417679
H	0.146354	-0.665373	2.269070
O	-1.167857	-3.217814	0.397730
H	-1.086286	-3.008371	-0.544894
H	-0.524457	-2.629280	0.834572
O	1.282941	1.422703	-2.094741
H	0.760098	2.239708	-2.213394
H	0.677026	0.834879	-1.592294
O	-0.980031	-2.191130	-2.364278
H	-0.126467	-1.994612	-2.818897
H	-1.667316	-2.025996	-3.017040
O	0.539768	2.615215	1.764052
H	0.517096	3.515343	2.104186
H	-0.251900	2.535490	1.179584
O	3.006248	-0.636164	0.846052
H	3.729244	-0.722914	1.475020
H	2.948967	0.330366	0.611442
O	-0.482338	0.518418	3.366115
H	-0.068114	1.295566	2.949498
H	-0.151340	-0.498791	0.123168
H	-1.406746	0.547954	3.047955
H	-0.806001	-0.798128	-1.271413

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	0.984346
O1	H45	0.980879
H2	O10	0.966638
H3	O12	0.962211
O4	H5	0.982606
O4	H8	0.977276
O6	H9	0.965133
O6	H7	0.984022
O10	H11	0.963518
O12	H13	0.987702
O14	H15	0.975068
O14	H16	0.981427
O17	H18	0.961900
O17	H19	0.982416
O20	H21	0.978660
O20	H22	0.962693
O23	H24	0.981405
O23	H25	0.986195
O26	H28	0.975278
O26	H27	0.969051
O29	H30	0.977211
O29	H31	0.982407
O32	H34	0.962148
O32	H33	0.986848
O35	H36	0.962515
O35	H37	0.987268
O38	H39	0.962211
O38	H40	0.996245
O41	H44	0.978074
O41	H42	0.974223

Solvation input


CPCM Dielectric	-0.10310350Eh
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	-1144.33842063	Eh
Nuclear Repulsion	1465.87760368	Eh
Electronic Energy	-2610.21602431	Eh
One Electron Energy	-4500.99312756	Eh
Two Electron Energy	1890.77710324	Eh
Potential Energy	-2281.40311540	Eh
Kinetic Energy	1137.06469477	Eh
Virial Ratio	2.00639693

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.88440	-0.25737	-3.14177
y	1.08333	0.09684	1.18016
z	1.22586	0.02753	1.25339
μ [Debye]			9.10606

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.33842063	Eh
Dispersion correction	-0.02100265	Eh
Final Single Point Energy	-1144.21478982	Eh
CPCM Dielectric	-0.1031035	Eh
Nuclear Repulsion	1465.87760368	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF255_orca
O	-0.504518	-0.066372	-0.688846
H	-0.895820	3.399669	-1.324521
H	-3.761743	0.829197	2.702459
O	2.725128	1.909594	0.184220
H	2.282680	1.793481	-0.685434
O	1.458031	-1.502850	-3.357245
H	1.937879	-1.841723	-2.568234
H	2.004795	2.207232	0.774035
H	1.427627	-0.547705	-3.223873
O	-0.401136	3.684354	-2.104553
H	-1.009958	3.530668	-2.833908
O	-2.979553	0.647479	2.172651
H	-3.141089	-0.226616	1.741959
O	-1.662686	2.191191	0.222681
H	-2.269847	1.846144	0.903011
H	-1.320663	1.375307	-0.202744
O	-3.424386	-1.735344	0.989677
H	-3.888224	-2.263792	1.646093
H	-2.614552	-2.252160	0.784143
O	2.581974	-2.540677	-1.097669
H	2.800623	-1.839913	-0.450728
H	1.794312	-2.959066	-0.735488
O	0.467052	-1.279755	1.567365
H	1.414457	-1.072081	1.418394
H	0.146485	-0.665695	2.269143
O	-1.168639	-3.219078	0.396916
H	-1.085462	-3.007300	-0.544952
H	-0.525439	-2.630863	0.834284
O	1.285611	1.425406	-2.094881
H	0.760912	2.240783	-2.213697
H	0.679382	0.837322	-1.593117
O	-0.978625	-2.190818	-2.364459
H	-0.127118	-1.990466	-2.819899
H	-1.668877	-2.026524	-3.014405
O	0.539641	2.615730	1.765176
H	0.517008	3.516079	2.104744
H	-0.251591	2.536323	1.180307
O	3.007465	-0.635860	0.846343
H	3.731348	-0.723546	1.474141
H	2.948804	0.331328	0.615050
O	-0.482489	0.517607	3.367698
H	-0.069621	1.295377	2.950664
H	-0.150679	-0.497321	0.122244
H	-1.406512	0.547923	3.048333
H	-0.805890	-0.794832	-1.271691

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	0.984269
O1	H45	0.980402
H2	O10	0.966544
H3	O12	0.962049
O4	H5	0.982619
O4	H8	0.977420
O6	H9	0.964891
O6	H7	0.983681
O10	H11	0.962415
O12	H13	0.987741
O14	H15	0.974962
O14	H16	0.981648
O17	H18	0.961917
O17	H19	0.982433
O20	H21	0.978473
O20	H22	0.962619
O23	H24	0.981273
O23	H25	0.986066
O26	H28	0.975189
O26	H27	0.968960
O29	H30	0.976865
O29	H31	0.982407
O32	H34	0.962221
O32	H33	0.986220
O35	H36	0.962521
O35	H37	0.987130
O38	H39	0.962198
O38	H40	0.996188
O41	H44	0.978127
O41	H42	0.974322

Solvation input


CPCM Dielectric	-0.10318408Eh
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	-1144.33839138	Eh
Nuclear Repulsion	1465.62370422	Eh
Electronic Energy	-2609.96209560	Eh
One Electron Energy	-4500.47008796	Eh
Two Electron Energy	1890.50799236	Eh
Potential Energy	-2281.41173418	Eh
Kinetic Energy	1137.07334280	Eh
Virial Ratio	2.00638925

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.89038	-0.25583	-3.14621
y	1.08708	0.09271	1.17979
z	1.22870	0.02497	1.25367
μ [Debye]			9.11589

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.33839138	Eh
Dispersion correction	-0.0209949	Eh
Final Single Point Energy	-1144.21486271	Eh
CPCM Dielectric	-0.10318408	Eh
Nuclear Repulsion	1465.62370422	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF255_orca
O	-0.497875	-0.058669	-0.690194
H	-0.906010	3.397349	-1.331040
H	-3.763603	0.827629	2.701116
O	2.728862	1.912221	0.189711
H	2.285401	1.799707	-0.680063
O	1.453222	-1.514452	-3.361863
H	1.934237	-1.851367	-2.573167
H	2.005410	2.207573	0.777261
H	1.427209	-0.559317	-3.230516
O	-0.411171	3.685111	-2.109664
H	-1.017462	3.532787	-2.839699
O	-2.980255	0.646211	2.173194
H	-3.141980	-0.227869	1.742455
O	-1.658627	2.190018	0.223506
H	-2.266964	1.843898	0.901976
H	-1.314056	1.373465	-0.200099
O	-3.425645	-1.736895	0.989655
H	-3.886144	-2.267467	1.646849
H	-2.615843	-2.253444	0.783245
O	2.578171	-2.542766	-1.096602
H	2.796440	-1.842510	-0.449423
H	1.791109	-2.960083	-0.731946
O	0.465060	-1.279396	1.566899
H	1.412527	-1.071741	1.421229
H	0.145094	-0.666808	2.269833
O	-1.170454	-3.221474	0.394163
H	-1.085819	-3.004962	-0.546555
H	-0.526784	-2.633872	0.831188
O	1.293404	1.433800	-2.095286
H	0.765197	2.246322	-2.213905
H	0.686194	0.844705	-1.595912
O	-0.979532	-2.186635	-2.363511
H	-0.125592	-1.997083	-2.818060
H	-1.669909	-2.023584	-3.013462
O	0.539463	2.617189	1.768907
H	0.516581	3.518026	2.107231
H	-0.250999	2.537976	1.183296
O	3.009904	-0.635307	0.848493
H	3.736285	-0.722371	1.473462
H	2.954047	0.330760	0.612617
O	-0.483233	0.515871	3.372392
H	-0.072708	1.294502	2.954252
H	-0.146534	-0.492150	0.120466
H	-1.406520	0.547970	3.050708
H	-0.803977	-0.785042	-1.271681

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	0.984132
O1	H45	0.979512
H2	O10	0.966399
H3	O12	0.961898
O4	H5	0.982763
O4	H8	0.977666
O6	H9	0.964475
O6	H7	0.983325
O10	H11	0.961115
O12	H13	0.987779
O14	H15	0.974779
O14	H16	0.982308
O17	H18	0.962013
O17	H19	0.982450
O20	H21	0.978182
O20	H22	0.962598
O23	H24	0.980833
O23	H25	0.985778
O26	H28	0.974976
O26	H27	0.969015
O29	H30	0.976353
O29	H31	0.982401
O32	H34	0.962103
O32	H33	0.985778
O35	H36	0.962546
O35	H37	0.986937
O38	H39	0.962183
O38	H40	0.996014
O41	H44	0.978248
O41	H42	0.974494

Solvation input


CPCM Dielectric	-0.10311778Eh
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	-1144.33813280	Eh
Nuclear Repulsion	1464.86728910	Eh
Electronic Energy	-2609.20542190	Eh
One Electron Energy	-4498.93936371	Eh
Two Electron Energy	1889.73394181	Eh
Potential Energy	-2281.41818436	Eh
Kinetic Energy	1137.08005155	Eh
Virial Ratio	2.00638309

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.88643	-0.25297	-3.13940
y	1.07653	0.08110	1.15763
z	1.21696	0.01695	1.23391
μ [Debye]			9.06479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.3381328	Eh
Dispersion correction	-0.02097085	Eh
Final Single Point Energy	-1144.21487806	Eh
CPCM Dielectric	-0.10311778	Eh
Nuclear Repulsion	1464.8672891	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF255_orca
O	-0.496354	-0.058063	-0.690563
H	-0.908873	3.397208	-1.332127
H	-3.763499	0.827354	2.700922
O	2.729643	1.913089	0.190501
H	2.286775	1.800400	-0.679540
O	1.453786	-1.517650	-3.362703
H	1.933854	-1.853557	-2.572884
H	2.006469	2.209023	0.778049
H	1.427470	-0.562235	-3.232767
O	-0.413904	3.685237	-2.110613
H	-1.019921	3.532013	-2.841485
O	-2.980158	0.645932	2.172798
H	-3.141739	-0.228216	1.742247
O	-1.657630	2.189724	0.223549
H	-2.266409	1.843755	0.901750
H	-1.312952	1.373234	-0.200406
O	-3.425895	-1.737371	0.989586
H	-3.886469	-2.267955	1.646738
H	-2.616180	-2.253936	0.782919
O	2.577388	-2.544203	-1.095695
H	2.796078	-1.842545	-0.450098
H	1.789621	-2.960102	-0.730768
O	0.465324	-1.279056	1.566822
H	1.412871	-1.071877	1.421219
H	0.145507	-0.666474	2.269856
O	-1.170486	-3.221141	0.393067
H	-1.086231	-3.004687	-0.547822
H	-0.527030	-2.633416	0.830251
O	1.294788	1.435886	-2.095663
H	0.766129	2.248221	-2.214344
H	0.688334	0.846263	-1.596071
O	-0.980133	-2.187566	-2.363329
H	-0.127679	-1.992808	-2.819143
H	-1.672241	-2.024407	-3.011325
O	0.539792	2.617175	1.769676
H	0.516608	3.517918	2.108250
H	-0.250774	2.537686	1.184063
O	3.011124	-0.635185	0.847885
H	3.736866	-0.723394	1.473436
H	2.953026	0.331885	0.616986
O	-0.483591	0.515744	3.373011
H	-0.072798	1.294435	2.955358
H	-0.145395	-0.491222	0.120473
H	-1.406924	0.547551	3.051475
H	-0.802048	-0.784842	-1.272087

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	0.984164
O1	H45	0.979707
H2	O10	0.966434
H3	O12	0.962004
O4	H5	0.982752
O4	H8	0.977635
O6	H9	0.964569
O6	H7	0.983419
O10	H11	0.961721
O12	H13	0.987733
O14	H15	0.974814
O14	H16	0.982444
O17	H18	0.962027
O17	H19	0.982440
O20	H21	0.978236
O20	H22	0.962663
O23	H24	0.980800
O23	H25	0.985797
O26	H28	0.974980
O26	H27	0.969135
O29	H30	0.976450
O29	H31	0.982361
O32	H34	0.962046
O32	H33	0.986091
O35	H36	0.962553
O35	H37	0.987044
O38	H39	0.962183
O38	H40	0.995949
O41	H44	0.978234
O41	H42	0.974446

Solvation input


CPCM Dielectric	-0.10320874Eh
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	-1144.33810059	Eh
Nuclear Repulsion	1464.67022878	Eh
Electronic Energy	-2609.00832937	Eh
One Electron Energy	-4498.54268845	Eh
Two Electron Energy	1889.53435908	Eh
Potential Energy	-2281.41282323	Eh
Kinetic Energy	1137.07472264	Eh
Virial Ratio	2.00638778

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.89240	-0.25292	-3.14532
y	1.08221	0.07821	1.16042
z	1.22062	0.01507	1.23569
μ [Debye]			9.08193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.33810059	Eh
Dispersion correction	-0.02096513	Eh
Final Single Point Energy	-1144.2148887	Eh
CPCM Dielectric	-0.10320874	Eh
Nuclear Repulsion	1464.67022878	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF255_orca
O	-0.496354	-0.058063	-0.690563
H	-0.908873	3.397208	-1.332127
H	-3.763499	0.827354	2.700922
O	2.729643	1.913089	0.190501
H	2.286775	1.800400	-0.679540
O	1.453786	-1.517650	-3.362703
H	1.933854	-1.853557	-2.572884
H	2.006469	2.209023	0.778049
H	1.427470	-0.562235	-3.232767
O	-0.413904	3.685237	-2.110613
H	-1.019921	3.532013	-2.841485
O	-2.980158	0.645932	2.172798
H	-3.141739	-0.228216	1.742247
O	-1.657630	2.189724	0.223549
H	-2.266409	1.843755	0.901750
H	-1.312952	1.373234	-0.200406
O	-3.425895	-1.737371	0.989586
H	-3.886469	-2.267955	1.646738
H	-2.616180	-2.253936	0.782919
O	2.577388	-2.544203	-1.095695
H	2.796078	-1.842545	-0.450098
H	1.789621	-2.960102	-0.730768
O	0.465324	-1.279056	1.566822
H	1.412871	-1.071877	1.421219
H	0.145507	-0.666474	2.269856
O	-1.170486	-3.221141	0.393067
H	-1.086231	-3.004687	-0.547822
H	-0.527030	-2.633416	0.830251
O	1.294788	1.435886	-2.095663
H	0.766129	2.248221	-2.214344
H	0.688334	0.846263	-1.596071
O	-0.980133	-2.187566	-2.363329
H	-0.127679	-1.992808	-2.819143
H	-1.672241	-2.024407	-3.011325
O	0.539792	2.617175	1.769676
H	0.516608	3.517918	2.108250
H	-0.250774	2.537686	1.184063
O	3.011124	-0.635185	0.847885
H	3.736866	-0.723394	1.473436
H	2.953026	0.331885	0.616986
O	-0.483591	0.515744	3.373011
H	-0.072798	1.294435	2.955358
H	-0.145395	-0.491222	0.120473
H	-1.406924	0.547551	3.051475
H	-0.802048	-0.784842	-1.272087

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	0.984164
O1	H45	0.979707
H2	O10	0.966434
H3	O12	0.962004
O4	H5	0.982752
O4	H8	0.977635
O6	H9	0.964569
O6	H7	0.983419
O10	H11	0.961721
O12	H13	0.987733
O14	H15	0.974814
O14	H16	0.982444
O17	H18	0.962027
O17	H19	0.982440
O20	H21	0.978236
O20	H22	0.962663
O23	H24	0.980800
O23	H25	0.985797
O26	H28	0.974980
O26	H27	0.969135
O29	H30	0.976450
O29	H31	0.982361
O32	H34	0.962046
O32	H33	0.986091
O35	H36	0.962553
O35	H37	0.987044
O38	H39	0.962183
O38	H40	0.995949
O41	H44	0.978234
O41	H42	0.974446

Solvation input


CPCM Dielectric	-0.10320800Eh
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	-1144.33811786	Eh
Nuclear Repulsion	1464.67022878	Eh
Electronic Energy	-2609.00834664	Eh
One Electron Energy	-4498.54367867	Eh
Two Electron Energy	1889.53533203	Eh
Potential Energy	-2281.41392102	Eh
Kinetic Energy	1137.07580316	Eh
Virial Ratio	2.00638683

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.89240	-0.25284	-3.14524
y	1.08221	0.07805	1.16026
z	1.22062	0.01504	1.23566
μ [Debye]			9.08159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.33811786	Eh
Dispersion correction	-0.02096513	Eh
Final Single Point Energy	-1144.21490597	Eh
CPCM Dielectric	-0.103208	Eh
Nuclear Repulsion	1464.67022878	Eh

Report data

This HTML file

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