/15H2O/15-agua/gas CONF2

Title:	/15H2O/15-agua/gas CONF2_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496823
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/gas CONF2_orca
O	2.304293	2.979700	0.150103
H	-1.498098	3.349054	0.303896
H	-0.049190	3.711707	1.860068
O	3.524826	-0.786150	-0.206777
H	4.453415	-0.920881	-0.404381
O	2.489347	0.935771	-1.871683
H	2.476487	1.770950	-1.378336
H	3.175042	-0.153213	-0.900545
H	1.553427	0.645193	-1.878510
O	-2.380743	2.970023	0.059160
H	-2.990311	3.709478	0.030589
O	-0.095200	3.966741	0.935865
H	0.754905	3.659897	0.549029
O	-2.417919	0.898877	-1.870771
H	-2.450428	1.704060	-1.327729
H	-2.932081	0.239961	-1.372933
O	-2.000628	-3.130289	-0.167902
H	-1.418168	-3.093430	-0.946629
H	-1.381921	-3.131126	0.582494
O	-2.485597	0.750572	1.819950
H	-2.572027	1.582973	1.326786
H	-2.966771	0.099298	1.278806
O	-3.517852	-1.010637	-0.096452
H	-4.422311	-1.327973	-0.113838
H	-2.937659	-1.825102	-0.124693
O	2.007808	-3.125890	-0.132168
H	2.578479	-2.333835	-0.161993
H	1.465011	-3.089891	-0.938218
O	-0.008121	-0.063134	-1.425993
H	-0.880025	0.343992	-1.684530
H	0.002347	-0.050238	-0.440046
O	0.147243	-2.784283	1.637651
H	0.335394	-3.239035	2.460321
H	0.911919	-2.969572	1.013721
O	-0.016103	-0.077995	1.309060
H	0.006334	-1.026446	1.551771
H	-0.906270	0.264690	1.587373
O	0.019919	-2.604902	-2.054194
H	0.009375	-1.623030	-1.883738
H	0.012241	-2.722848	-3.005472
O	2.444127	0.974258	1.767324
H	2.961993	0.309372	1.283579
H	2.405258	2.231577	0.817229
H	1.526199	0.625885	1.741849
H	3.029975	3.587535	0.305940

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	0.959355
O1	H43	1.007442
H2	O10	0.991273
H3	O12	0.959849
O4	H8	1.002134
O4	H5	0.958894
O6	H7	0.970093
O6	H9	0.980015
O10	H11	0.958740
O12	H13	0.983094
O14	H15	0.971736
O14	H16	0.972818
O17	H18	0.973157
O17	H19	0.972570
O20	H21	0.971376
O20	H22	0.973921
O23	H25	1.000387
O23	H24	0.958671
O26	H27	0.976681
O26	H28	0.972441
O29	H31	0.986087
O29	H30	0.996398
O32	H34	1.004166
O32	H33	0.958638
O35	H36	0.979271
O35	H37	0.993624
O38	H39	0.996614
O38	H40	0.958593
O41	H42	0.971734
O41	H44	0.982143

Total SCF energy

	Value	Units
Total Energy	-1144.28822360	Eh
Nuclear Repulsion	1467.84981309	Eh
Electronic Energy	-2612.13803668	Eh
One Electron Energy	-4506.86615477	Eh
Two Electron Energy	1894.72811809	Eh
Potential Energy	-2281.54789587	Eh
Kinetic Energy	1137.25967228	Eh
Virial Ratio	2.00618025

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.18457	-0.01882	0.16575
y	0.45253	0.03866	0.49119
z	0.35418	-0.05411	0.30007
μ [Debye]			1.52250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.2882236	Eh
Dispersion correction	-0.02069101	Eh
Final Single Point Energy	-1144.16068542	Eh
Nuclear Repulsion	1467.84981309	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/gas CONF2_orca
O	2.306128	2.982416	0.150342
H	-1.498256	3.352272	0.302764
H	-0.048109	3.722595	1.861418
O	3.524409	-0.785430	-0.206298
H	4.453417	-0.919678	-0.402136
O	2.488906	0.936042	-1.871367
H	2.475958	1.770365	-1.376582
H	3.175981	-0.150887	-0.899442
H	1.553186	0.645090	-1.878625
O	-2.380564	2.971023	0.060856
H	-2.991098	3.709529	0.030734
O	-0.095634	3.964810	0.934161
H	0.753189	3.653295	0.549062
O	-2.417379	0.898840	-1.870476
H	-2.449241	1.704289	-1.327914
H	-2.932398	0.240553	-1.372745
O	-2.001386	-3.130421	-0.169250
H	-1.418768	-3.092113	-0.947747
H	-1.382943	-3.132986	0.581291
O	-2.484978	0.750172	1.819302
H	-2.572508	1.583127	1.327476
H	-2.968489	0.099904	1.279016
O	-3.518511	-1.011117	-0.096394
H	-4.423273	-1.327624	-0.113753
H	-2.939193	-1.826333	-0.122974
O	2.008619	-3.126861	-0.132019
H	2.579267	-2.334796	-0.161373
H	1.467246	-3.091366	-0.938962
O	-0.008204	-0.064400	-1.426300
H	-0.880023	0.343666	-1.684231
H	0.002831	-0.051805	-0.440403
O	0.147213	-2.785145	1.636382
H	0.334947	-3.239200	2.459504
H	0.913206	-2.969130	1.013567
O	-0.016227	-0.078719	1.308647
H	0.010398	-1.026717	1.552727
H	-0.906650	0.261349	1.589101
O	0.022979	-2.605987	-2.055281
H	-0.000220	-1.624365	-1.884328
H	0.013082	-2.723810	-3.006541
O	2.443087	0.975051	1.767178
H	2.961435	0.309588	1.284684
H	2.408585	2.231389	0.813841
H	1.525425	0.625907	1.741851
H	3.032496	3.589286	0.306253

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	0.959276
O1	H43	1.007358
H2	O10	0.991130
H3	O12	0.959548
O4	H8	1.002245
O4	H5	0.958870
O6	H7	0.970090
O6	H9	0.979938
O10	H11	0.958671
O12	H13	0.982773
O14	H15	0.971667
O14	H16	0.972791
O17	H18	0.973123
O17	H19	0.972517
O20	H21	0.971272
O20	H22	0.973930
O23	H25	1.000446
O23	H24	0.958683
O26	H27	0.976662
O26	H28	0.972369
O29	H31	0.986039
O29	H30	0.996551
O32	H33	0.958613
O32	H34	1.004238
O35	H37	0.993556
O35	H36	0.979277
O38	H40	0.958580
O38	H39	0.996667
O41	H42	0.971764
O41	H44	0.982164

Total SCF energy

	Value	Units
Total Energy	-1144.28817522	Eh
Nuclear Repulsion	1467.74881784	Eh
Electronic Energy	-2612.03699306	Eh
One Electron Energy	-4506.67859629	Eh
Two Electron Energy	1894.64160323	Eh
Potential Energy	-2281.54977236	Eh
Kinetic Energy	1137.26159714	Eh
Virial Ratio	2.00617851

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.17693	-0.01727	0.15966
y	0.45850	0.03888	0.49738
z	0.36339	-0.05536	0.30803
μ [Debye]			1.54143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.28817522	Eh
Dispersion correction	-0.02068448	Eh
Final Single Point Energy	-1144.16068508	Eh
Nuclear Repulsion	1467.74881784	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/gas CONF2_orca
O	2.307320	2.982384	0.149795
H	-1.498116	3.351267	0.303680
H	-0.047271	3.731247	1.861435
O	3.524661	-0.784624	-0.205188
H	4.453663	-0.918265	-0.401372
O	2.488630	0.935785	-1.870741
H	2.475340	1.770344	-1.376412
H	3.174756	-0.151938	-0.899399
H	1.553036	0.644428	-1.878431
O	-2.381033	2.971401	0.061568
H	-2.990578	3.710682	0.031265
O	-0.095803	3.964207	0.931913
H	0.754189	3.653500	0.549078
O	-2.417896	0.898824	-1.870331
H	-2.448866	1.704323	-1.327892
H	-2.932918	0.240839	-1.372267
O	-2.002511	-3.130339	-0.169159
H	-1.420235	-3.093437	-0.947902
H	-1.383704	-3.133038	0.581043
O	-2.484562	0.749503	1.819700
H	-2.571499	1.582804	1.328383
H	-2.968498	0.099833	1.279139
O	-3.519721	-1.011273	-0.095795
H	-4.424357	-1.328106	-0.113750
H	-2.940009	-1.826187	-0.124380
O	2.009029	-3.127366	-0.132557
H	2.579409	-2.335118	-0.161285
H	1.467600	-3.091224	-0.939443
O	-0.009266	-0.065015	-1.426191
H	-0.881408	0.342288	-1.684357
H	0.001580	-0.052441	-0.440303
O	0.148027	-2.785672	1.635911
H	0.335709	-3.239882	2.458938
H	0.912942	-2.971291	1.012134
O	-0.015713	-0.079399	1.308944
H	0.009802	-1.027551	1.552385
H	-0.906004	0.261667	1.588670
O	0.020750	-2.606541	-2.055909
H	0.008665	-1.624870	-1.884763
H	0.012981	-2.724209	-3.007199
O	2.443083	0.975174	1.767502
H	2.961138	0.309684	1.284775
H	2.406761	2.233569	0.815971
H	1.525264	0.626376	1.741848
H	3.033563	3.589323	0.305945

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	0.959264
O1	H43	1.007176
H2	O10	0.991191
H3	O12	0.959498
O4	H8	1.002324
O4	H5	0.958850
O6	H7	0.970065
O6	H9	0.979941
O10	H11	0.958645
O12	H13	0.982643
O14	H15	0.971611
O14	H16	0.972759
O17	H18	0.973061
O17	H19	0.972488
O20	H21	0.971257
O20	H22	0.973895
O23	H25	1.000484
O23	H24	0.958682
O26	H27	0.976635
O26	H28	0.972377
O29	H31	0.986028
O29	H30	0.996583
O32	H33	0.958595
O32	H34	1.004314
O35	H37	0.993575
O35	H36	0.979238
O38	H39	0.996552
O38	H40	0.958571
O41	H42	0.971742
O41	H44	0.982196

Total SCF energy

	Value	Units
Total Energy	-1144.28815616	Eh
Nuclear Repulsion	1467.64717368	Eh
Electronic Energy	-2611.93532983	Eh
One Electron Energy	-4506.48201999	Eh
Two Electron Energy	1894.54669015	Eh
Potential Energy	-2281.54932795	Eh
Kinetic Energy	1137.26117179	Eh
Virial Ratio	2.00617887

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.18557	-0.01844	0.16713
y	0.46656	0.03821	0.50477
z	0.36341	-0.05519	0.30822
μ [Debye]			1.56217

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.28815616	Eh
Dispersion correction	-0.02068025	Eh
Final Single Point Energy	-1144.16069631	Eh
Nuclear Repulsion	1467.64717368	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/gas CONF2_orca
O	2.306436	2.981236	0.150368
H	-1.497496	3.348038	0.306531
H	-0.047121	3.735494	1.860092
O	3.524688	-0.784681	-0.204433
H	4.453921	-0.917446	-0.400175
O	2.488295	0.935414	-1.869988
H	2.475740	1.770828	-1.377031
H	3.174753	-0.151677	-0.898311
H	1.552466	0.644870	-1.877440
O	-2.381161	2.971200	0.061378
H	-2.989155	3.711844	0.031869
O	-0.095417	3.967447	0.930387
H	0.756026	3.659403	0.548257
O	-2.417841	0.898729	-1.869922
H	-2.450153	1.704050	-1.327299
H	-2.932915	0.240267	-1.372556
O	-2.003042	-3.130585	-0.169695
H	-1.420725	-3.093531	-0.948403
H	-1.384277	-3.131922	0.580518
O	-2.484579	0.748829	1.820465
H	-2.570421	1.582005	1.328637
H	-2.966784	0.098676	1.279000
O	-3.520780	-1.011354	-0.096185
H	-4.425310	-1.328478	-0.113824
H	-2.940681	-1.826014	-0.124595
O	2.009914	-3.127924	-0.132854
H	2.579715	-2.335334	-0.162003
H	1.467929	-3.092238	-0.939370
O	-0.009346	-0.065801	-1.425983
H	-0.881195	0.342355	-1.683761
H	0.001756	-0.053290	-0.440068
O	0.148512	-2.786940	1.635511
H	0.336653	-3.241026	2.458505
H	0.913714	-2.971514	1.011788
O	-0.015240	-0.080322	1.309375
H	0.006537	-1.028989	1.551139
H	-0.905299	0.263305	1.586937
O	0.021804	-2.607221	-2.056223
H	0.006183	-1.625599	-1.885006
H	0.013140	-2.724781	-3.007522
O	2.442964	0.975168	1.768587
H	2.960663	0.310137	1.284840
H	2.407326	2.233312	0.817081
H	1.524844	0.627187	1.741907
H	3.032888	3.588548	0.304464

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	0.959326
O1	H43	1.007013
H2	O10	0.991449
H3	O12	0.959420
O4	H8	1.002305
O4	H5	0.958862
O6	H7	0.970093
O6	H9	0.979922
O10	H11	0.958687
O12	H13	0.982787
O14	H15	0.971610
O14	H16	0.972752
O17	H18	0.973063
O17	H19	0.972467
O20	H21	0.971311
O20	H22	0.973861
O23	H25	1.000496
O23	H24	0.958673
O26	H27	0.976587
O26	H28	0.972363
O29	H31	0.986057
O29	H30	0.996575
O32	H33	0.958598
O32	H34	1.004307
O35	H37	0.993642
O35	H36	0.979231
O38	H39	0.996565
O38	H40	0.958575
O41	H42	0.971746
O41	H44	0.982215

Total SCF energy

	Value	Units
Total Energy	-1144.28814477	Eh
Nuclear Repulsion	1467.52648566	Eh
Electronic Energy	-2611.81463044	Eh
One Electron Energy	-4506.23567811	Eh
Two Electron Energy	1894.42104768	Eh
Potential Energy	-2281.54855825	Eh
Kinetic Energy	1137.26041348	Eh
Virial Ratio	2.00617953

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.18504	-0.01851	0.16653
y	0.47618	0.03623	0.51241
z	0.36010	-0.05477	0.30534
μ [Debye]			1.57413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.28814477	Eh
Dispersion correction	-0.0206777	Eh
Final Single Point Energy	-1144.16069673	Eh
Nuclear Repulsion	1467.52648566	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/gas CONF2_orca
O	2.306436	2.981236	0.150368
H	-1.497496	3.348038	0.306531
H	-0.047121	3.735494	1.860092
O	3.524688	-0.784681	-0.204433
H	4.453921	-0.917446	-0.400175
O	2.488295	0.935414	-1.869988
H	2.475740	1.770828	-1.377031
H	3.174753	-0.151677	-0.898311
H	1.552466	0.644870	-1.877440
O	-2.381161	2.971200	0.061378
H	-2.989155	3.711844	0.031869
O	-0.095417	3.967447	0.930387
H	0.756026	3.659403	0.548257
O	-2.417841	0.898729	-1.869922
H	-2.450153	1.704050	-1.327299
H	-2.932915	0.240267	-1.372556
O	-2.003042	-3.130585	-0.169695
H	-1.420725	-3.093531	-0.948403
H	-1.384277	-3.131922	0.580518
O	-2.484579	0.748829	1.820465
H	-2.570421	1.582005	1.328637
H	-2.966784	0.098676	1.279000
O	-3.520780	-1.011354	-0.096185
H	-4.425310	-1.328478	-0.113824
H	-2.940681	-1.826014	-0.124595
O	2.009914	-3.127924	-0.132854
H	2.579715	-2.335334	-0.162003
H	1.467929	-3.092238	-0.939370
O	-0.009346	-0.065801	-1.425983
H	-0.881195	0.342355	-1.683761
H	0.001756	-0.053290	-0.440068
O	0.148512	-2.786940	1.635511
H	0.336653	-3.241026	2.458505
H	0.913714	-2.971514	1.011788
O	-0.015240	-0.080322	1.309375
H	0.006537	-1.028989	1.551139
H	-0.905299	0.263305	1.586937
O	0.021804	-2.607221	-2.056223
H	0.006183	-1.625599	-1.885006
H	0.013140	-2.724781	-3.007522
O	2.442964	0.975168	1.768587
H	2.960663	0.310137	1.284840
H	2.407326	2.233312	0.817081
H	1.524844	0.627187	1.741907
H	3.032888	3.588548	0.304464

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	0.959326
O1	H43	1.007013
H2	O10	0.991449
H3	O12	0.959420
O4	H8	1.002305
O4	H5	0.958862
O6	H7	0.970093
O6	H9	0.979922
O10	H11	0.958687
O12	H13	0.982787
O14	H15	0.971610
O14	H16	0.972752
O17	H18	0.973063
O17	H19	0.972467
O20	H21	0.971311
O20	H22	0.973861
O23	H25	1.000496
O23	H24	0.958673
O26	H27	0.976587
O26	H28	0.972363
O29	H31	0.986057
O29	H30	0.996575
O32	H33	0.958598
O32	H34	1.004307
O35	H37	0.993642
O35	H36	0.979231
O38	H39	0.996565
O38	H40	0.958575
O41	H42	0.971746
O41	H44	0.982215

Total SCF energy

	Value	Units
Total Energy	-1144.28814143	Eh
Nuclear Repulsion	1467.52648566	Eh
Electronic Energy	-2611.81462709	Eh
One Electron Energy	-4506.23565128	Eh
Two Electron Energy	1894.42102419	Eh
Potential Energy	-2281.54835448	Eh
Kinetic Energy	1137.26021306	Eh
Virial Ratio	2.00617970

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.18504	-0.01852	0.16652
y	0.47618	0.03616	0.51234
z	0.36010	-0.05473	0.30537
μ [Debye]			1.57402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.28814143	Eh
Dispersion correction	-0.0206777	Eh
Final Single Point Energy	-1144.16069339	Eh
Nuclear Repulsion	1467.52648566	Eh

Report data

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GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results