/15H2O/14H2O/gas CONF7

Title:	/15H2O/14H2O/gas CONF7_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496875
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H28O14
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]

42
/15H2O/14H2O/gas CONF7_orca
O	-1.741038	-1.317661	0.308357
H	2.408218	-2.188524	0.524852
H	1.202391	-2.344413	-1.151335
O	-1.055087	0.819394	-3.156003
H	-1.102684	0.742297	-4.110306
O	-1.799027	2.885608	-0.054775
H	-2.441508	3.562327	0.165185
H	-0.686382	1.734365	-2.949384
H	-2.315723	2.113168	-0.411740
O	2.749590	-1.609786	1.264529
H	3.666503	-1.855414	1.400049
O	1.644462	-3.044265	-0.638887
H	0.916373	-3.497833	-0.181141
O	1.823819	0.800264	0.146363
H	2.317452	0.100089	0.611013
H	1.228255	1.242343	0.813103
O	-1.165638	-0.323693	2.686718
H	-1.962795	-0.287980	3.218439
H	-1.434009	-0.665231	1.792115
O	0.655854	-2.478449	2.981640
H	1.470466	-2.153086	2.560524
H	0.089821	-1.694665	3.081389
O	-3.048990	0.836871	-1.149778
H	-2.878222	0.017383	-0.663079
H	-2.538449	0.753684	-1.974255
O	-0.539985	-3.785883	1.032693
H	-0.103167	-3.366361	1.823809
H	-0.794623	-4.672403	1.293321
O	0.132142	1.977220	1.773678
H	-0.324375	1.260593	2.246811
H	-0.544453	2.372748	1.195828
O	0.234738	-0.747991	-1.354500
H	0.822717	-0.113585	-0.877637
H	-0.134275	-0.274581	-2.128964
O	2.373471	2.893219	-1.498839
H	2.336845	2.102043	-0.924399
H	2.631599	3.614631	-0.923203
O	-0.188793	3.128433	-2.417013
H	0.755003	3.095096	-2.147092
H	-0.992239	-1.094005	-0.306521
H	-0.693398	3.248395	-1.596276
H	-1.650897	-2.274732	0.450234

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	H42	0.971720
O1	H40	0.994383
H2	O10	0.999297
H3	O12	0.973562
O4	H8	1.007872
O4	H5	0.958595
O6	H9	0.995521
O6	H7	0.958704
O10	H11	0.958868
O12	H13	0.972301
O14	H15	0.974586
O14	H16	0.997333
O17	H18	0.958886
O17	H19	0.994478
O20	H21	0.973033
O20	H22	0.971937
O23	H25	0.973311
O23	H24	0.968297
O26	H28	0.958481
O26	H27	0.996330
O29	H31	0.973722
O29	H30	0.972531
O32	H34	0.979838
O32	H33	0.987719
O35	H37	0.958343
O35	H36	0.978408
O38	H41	0.970889
O38	H39	0.982201

Total SCF energy

	Value	Units
Total Energy	-1068.00125632	Eh
Nuclear Repulsion	1303.66003155	Eh
Electronic Energy	-2371.66128786	Eh
One Electron Energy	-4073.51100350	Eh
Two Electron Energy	1701.84971564	Eh
Potential Energy	-2129.42401852	Eh
Kinetic Energy	1061.42276220	Eh
Virial Ratio	2.00619781

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.75129	0.06501	-0.68628
y	-0.49127	0.10014	-0.39113
z	0.81819	-0.14682	0.67137
μ [Debye]			2.63503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00125632	Eh
Dispersion correction	-0.01898927	Eh
Final Single Point Energy	-1067.88123025	Eh
Nuclear Repulsion	1303.66003155	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF7_orca
O	-1.740299	-1.317421	0.308628
H	2.409156	-2.187570	0.524388
H	1.203451	-2.343988	-1.150510
O	-1.052776	0.819147	-3.156051
H	-1.102638	0.740323	-4.110132
O	-1.799361	2.886447	-0.054809
H	-2.443241	3.562152	0.164210
H	-0.695891	1.739384	-2.951727
H	-2.314357	2.111581	-0.409139
O	2.750165	-1.609560	1.264747
H	3.667308	-1.854605	1.400096
O	1.645672	-3.044623	-0.639178
H	0.917818	-3.497964	-0.181007
O	1.824153	0.801237	0.147349
H	2.317112	0.099928	0.610938
H	1.226652	1.241029	0.814073
O	-1.166513	-0.323760	2.687401
H	-1.963704	-0.287838	3.218982
H	-1.434947	-0.665080	1.792719
O	0.655794	-2.478569	2.981648
H	1.470458	-2.153649	2.560373
H	0.089928	-1.694562	3.080605
O	-3.049013	0.837599	-1.149898
H	-2.879457	0.017099	-0.664363
H	-2.539818	0.754367	-1.975173
O	-0.539959	-3.785213	1.032427
H	-0.103833	-3.366443	1.824292
H	-0.795210	-4.671584	1.292275
O	0.131879	1.977803	1.774722
H	-0.323423	1.259826	2.246776
H	-0.544967	2.371386	1.195841
O	0.235431	-0.747408	-1.354457
H	0.821817	-0.112499	-0.876345
H	-0.132703	-0.274083	-2.129244
O	2.374938	2.891610	-1.499989
H	2.337288	2.101632	-0.923878
H	2.634308	3.613806	-0.925885
O	-0.187768	3.128331	-2.416440
H	0.756113	3.092741	-2.147110
H	-0.990807	-1.095379	-0.305707
H	-0.691883	3.248921	-1.595663
H	-1.652849	-2.274925	0.449657

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	H42	0.971777
O1	H40	0.994207
H2	O10	0.999257
H3	O12	0.973606
O4	H8	1.007944
O4	H5	0.958629
O6	H9	0.995584
O6	H7	0.958712
O10	H11	0.958915
O12	H13	0.972219
O14	H15	0.974555
O14	H16	0.997469
O17	H18	0.958844
O17	H19	0.994491
O20	H21	0.972997
O20	H22	0.971938
O23	H25	0.973286
O23	H24	0.968356
O26	H28	0.958294
O26	H27	0.996305
O29	H31	0.973720
O29	H30	0.972433
O32	H34	0.979721
O32	H33	0.987699
O35	H37	0.958350
O35	H36	0.978461
O38	H41	0.970746
O38	H39	0.982200

Total SCF energy

	Value	Units
Total Energy	-1068.00120912	Eh
Nuclear Repulsion	1303.56891401	Eh
Electronic Energy	-2371.57012312	Eh
One Electron Energy	-4073.32950904	Eh
Two Electron Energy	1701.75938591	Eh
Potential Energy	-2129.42416935	Eh
Kinetic Energy	1061.42296023	Eh
Virial Ratio	2.00619758

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.76828	0.06764	-0.70064
y	-0.49712	0.10131	-0.39581
z	0.81334	-0.14574	0.66760
μ [Debye]			2.65766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00120912	Eh
Dispersion correction	-0.01898649	Eh
Final Single Point Energy	-1067.881232	Eh
Nuclear Repulsion	1303.56891401	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF7_orca
O	-1.740581	-1.317420	0.308823
H	2.409394	-2.187993	0.524876
H	1.203686	-2.343679	-1.150682
O	-1.054894	0.819800	-3.156056
H	-1.102147	0.741315	-4.110291
O	-1.799766	2.885958	-0.054238
H	-2.442894	3.562478	0.164480
H	-0.688409	1.735810	-2.950224
H	-2.315561	2.112303	-0.409931
O	2.750371	-1.609198	1.264591
H	3.667556	-1.853983	1.400156
O	1.645963	-3.044331	-0.639401
H	0.918132	-3.497812	-0.181362
O	1.823847	0.801248	0.147413
H	2.316914	0.100305	0.611430
H	1.227166	1.242280	0.814066
O	-1.166717	-0.323977	2.687574
H	-1.963802	-0.287872	3.219306
H	-1.435345	-0.665371	1.792991
O	0.655785	-2.478687	2.981496
H	1.470448	-2.153604	2.560359
H	0.089876	-1.694741	3.080666
O	-3.049798	0.837389	-1.149504
H	-2.879589	0.017030	-0.663989
H	-2.540829	0.754368	-1.974877
O	-0.540067	-3.785298	1.032259
H	-0.103609	-3.366630	1.823996
H	-0.795186	-4.671691	1.292085
O	0.131705	1.977405	1.775067
H	-0.323886	1.259681	2.247167
H	-0.545097	2.371470	1.196457
O	0.234893	-0.747226	-1.354620
H	0.822004	-0.112722	-0.876887
H	-0.133343	-0.273559	-2.129209
O	2.374817	2.890859	-1.500853
H	2.337053	2.101080	-0.924421
H	2.635371	3.613039	-0.927257
O	-0.188340	3.128298	-2.416570
H	0.755632	3.094178	-2.147206
H	-0.991578	-1.094789	-0.305862
H	-0.692580	3.248815	-1.595885
H	-1.652584	-2.274901	0.449520

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	H42	0.971756
O1	H40	0.994187
H2	O10	0.999223
H3	O12	0.973617
O4	H8	1.007845
O4	H5	0.958623
O6	H9	0.995542
O6	H7	0.958713
O10	H11	0.958919
O12	H13	0.972205
O14	H15	0.974550
O14	H16	0.997479
O17	H18	0.958847
O17	H19	0.994480
O20	H21	0.972991
O20	H22	0.971936
O23	H25	0.973233
O23	H24	0.968341
O26	H28	0.958273
O26	H27	0.996306
O29	H31	0.973724
O29	H30	0.972404
O32	H34	0.979768
O32	H33	0.987686
O35	H37	0.958355
O35	H36	0.978494
O38	H41	0.970725
O38	H39	0.982245

Total SCF energy

	Value	Units
Total Energy	-1068.00120758	Eh
Nuclear Repulsion	1303.53651458	Eh
Electronic Energy	-2371.53772215	Eh
One Electron Energy	-4073.26517383	Eh
Two Electron Energy	1701.72745167	Eh
Potential Energy	-2129.42429249	Eh
Kinetic Energy	1061.42308491	Eh
Virial Ratio	2.00619746

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.75549	0.06531	-0.69018
y	-0.49512	0.10073	-0.39439
z	0.81364	-0.14532	0.66832
μ [Debye]			2.63973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00120758	Eh
Dispersion correction	-0.01898493	Eh
Final Single Point Energy	-1067.88124134	Eh
Nuclear Repulsion	1303.53651458	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF7_orca
O	-1.741534	-1.317426	0.308821
H	2.410198	-2.187309	0.524710
H	1.204092	-2.343648	-1.151488
O	-1.054264	0.819722	-3.156372
H	-1.101455	0.741222	-4.110587
O	-1.800294	2.885223	-0.053592
H	-2.442506	3.562616	0.165079
H	-0.689526	1.736418	-2.950363
H	-2.317113	2.113293	-0.411407
O	2.750588	-1.608749	1.264805
H	3.667920	-1.852903	1.400337
O	1.646457	-3.043685	-0.639502
H	0.918530	-3.497570	-0.182020
O	1.823578	0.801546	0.147984
H	2.316946	0.100986	0.612297
H	1.227812	1.243655	0.814697
O	-1.166887	-0.324484	2.687646
H	-1.963881	-0.288163	3.219541
H	-1.435648	-0.665623	1.793013
O	0.655634	-2.479036	2.981225
H	1.470307	-2.153345	2.560608
H	0.089494	-1.695350	3.081127
O	-3.050645	0.837061	-1.149669
H	-2.879550	0.017292	-0.663569
H	-2.540546	0.754508	-1.974357
O	-0.540031	-3.785872	1.031694
H	-0.103670	-3.366685	1.823215
H	-0.795000	-4.672276	1.291901
O	0.131219	1.976856	1.775556
H	-0.325079	1.259794	2.248058
H	-0.545521	2.372103	1.197681
O	0.234902	-0.747192	-1.353987
H	0.822260	-0.112579	-0.876839
H	-0.133825	-0.273677	-2.128494
O	2.375317	2.889116	-1.502225
H	2.337258	2.100015	-0.924865
H	2.637531	3.611643	-0.929824
O	-0.188164	3.128415	-2.416325
H	0.755871	3.093221	-2.147435
H	-0.993126	-1.093321	-0.306100
H	-0.692082	3.248435	-1.595336
H	-1.651524	-2.274627	0.449771

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	H42	0.971701
O1	H40	0.994216
H2	O10	0.999168
H3	O12	0.973585
O4	H8	1.007872
O4	H5	0.958601
O6	H9	0.995495
O6	H7	0.958705
O10	H11	0.958894
O12	H13	0.972203
O14	H15	0.974568
O14	H16	0.997449
O17	H18	0.958870
O17	H19	0.994473
O20	H21	0.972978
O20	H22	0.971936
O23	H25	0.973204
O23	H24	0.968291
O26	H28	0.958347
O26	H27	0.996310
O29	H31	0.973723
O29	H30	0.972442
O32	H34	0.979815
O32	H33	0.987620
O35	H37	0.958355
O35	H36	0.978506
O38	H41	0.970753
O38	H39	0.982213

Total SCF energy

	Value	Units
Total Energy	-1068.00119564	Eh
Nuclear Repulsion	1303.49625906	Eh
Electronic Energy	-2371.49745470	Eh
One Electron Energy	-4073.18724508	Eh
Two Electron Energy	1701.68979038	Eh
Potential Energy	-2129.42399208	Eh
Kinetic Energy	1061.42279644	Eh
Virial Ratio	2.00619772

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.75211	0.06515	-0.68696
y	-0.48682	0.09867	-0.38815
z	0.81341	-0.14479	0.66863
μ [Debye]			2.62881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00119564	Eh
Dispersion correction	-0.01898246	Eh
Final Single Point Energy	-1067.88124286	Eh
Nuclear Repulsion	1303.49625906	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF7_orca
O	-1.741534	-1.317426	0.308821
H	2.410198	-2.187309	0.524710
H	1.204092	-2.343648	-1.151488
O	-1.054264	0.819722	-3.156372
H	-1.101455	0.741222	-4.110587
O	-1.800294	2.885223	-0.053592
H	-2.442506	3.562616	0.165079
H	-0.689526	1.736418	-2.950363
H	-2.317113	2.113293	-0.411407
O	2.750588	-1.608749	1.264805
H	3.667920	-1.852903	1.400337
O	1.646457	-3.043685	-0.639502
H	0.918530	-3.497570	-0.182020
O	1.823578	0.801546	0.147984
H	2.316946	0.100986	0.612297
H	1.227812	1.243655	0.814697
O	-1.166887	-0.324484	2.687646
H	-1.963881	-0.288163	3.219541
H	-1.435648	-0.665623	1.793013
O	0.655634	-2.479036	2.981225
H	1.470307	-2.153345	2.560608
H	0.089494	-1.695350	3.081127
O	-3.050645	0.837061	-1.149669
H	-2.879550	0.017292	-0.663569
H	-2.540546	0.754508	-1.974357
O	-0.540031	-3.785872	1.031694
H	-0.103670	-3.366685	1.823215
H	-0.795000	-4.672276	1.291901
O	0.131219	1.976856	1.775556
H	-0.325079	1.259794	2.248058
H	-0.545521	2.372103	1.197681
O	0.234902	-0.747192	-1.353987
H	0.822260	-0.112579	-0.876839
H	-0.133825	-0.273677	-2.128494
O	2.375317	2.889116	-1.502225
H	2.337258	2.100015	-0.924865
H	2.637531	3.611643	-0.929824
O	-0.188164	3.128415	-2.416325
H	0.755871	3.093221	-2.147435
H	-0.993126	-1.093321	-0.306100
H	-0.692082	3.248435	-1.595336
H	-1.651524	-2.274627	0.449771

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	H42	0.971701
O1	H40	0.994216
H2	O10	0.999168
H3	O12	0.973585
O4	H8	1.007872
O4	H5	0.958601
O6	H9	0.995495
O6	H7	0.958705
O10	H11	0.958894
O12	H13	0.972203
O14	H15	0.974568
O14	H16	0.997449
O17	H18	0.958870
O17	H19	0.994473
O20	H21	0.972978
O20	H22	0.971936
O23	H25	0.973204
O23	H24	0.968291
O26	H28	0.958347
O26	H27	0.996310
O29	H31	0.973723
O29	H30	0.972442
O32	H34	0.979815
O32	H33	0.987620
O35	H37	0.958355
O35	H36	0.978506
O38	H41	0.970753
O38	H39	0.982213

Total SCF energy

	Value	Units
Total Energy	-1068.00119632	Eh
Nuclear Repulsion	1303.49625906	Eh
Electronic Energy	-2371.49745538	Eh
One Electron Energy	-4073.18717083	Eh
Two Electron Energy	1701.68971545	Eh
Potential Energy	-2129.42402323	Eh
Kinetic Energy	1061.42282691	Eh
Virial Ratio	2.00619769

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.75211	0.06513	-0.68698
y	-0.48682	0.09862	-0.38821
z	0.81341	-0.14479	0.66862
μ [Debye]			2.62889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00119632	Eh
Dispersion correction	-0.01898246	Eh
Final Single Point Energy	-1067.88124353	Eh
Nuclear Repulsion	1303.49625906	Eh

Report data

This HTML file

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