/7H2O/7H2O-solo/gas CONF84

Title:	/7H2O/7H2O-solo/gas CONF84_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496355
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14O7
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 )

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF84_orca
O	0.121009	2.130541	0.482353
H	0.535556	1.767268	-0.359190
H	0.282892	3.075089	0.488843
H	1.921321	-0.783100	0.836162
O	1.278452	1.025215	-1.545370
H	1.939127	0.481284	-1.077472
O	-2.475801	-1.315019	-0.667925
H	-2.391106	-0.659534	0.063508
H	0.669896	0.337094	-1.874491
H	-2.756320	-2.132610	-0.254447
O	2.367626	-1.042771	0.015428
H	1.723200	-1.580570	-0.455509
O	-0.129843	-1.345016	-1.919154
H	-0.270115	-1.713210	-2.792963
H	-1.009540	-1.360538	-1.471103
O	0.863248	0.143054	2.173574
H	1.310977	0.376394	2.988109
H	0.727802	0.977651	1.679063
O	-2.031418	0.425489	1.331679
H	-1.343225	0.034885	1.882880
H	-1.578989	1.188679	0.941256

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	H3	0.958342
O1	H2	1.005988
H4	O11	0.969650
O5	H6	0.975336
O5	H9	0.975793
O7	H8	0.985813
O7	H10	0.958181
O11	H12	0.962442
O13	H15	0.987349
O13	H14	0.958533
O16	H17	0.958319
O16	H18	0.979510
O19	H20	0.964367
O19	H21	0.969320

Total SCF energy

	Value	Units
Total Energy	-533.96450259	Eh
Nuclear Repulsion	387.39618162	Eh
Electronic Energy	-921.36068421	Eh
One Electron Energy	-1507.95767162	Eh
Two Electron Energy	586.59698741	Eh
Potential Energy	-1064.73303722	Eh
Kinetic Energy	530.76853463	Eh
Virial Ratio	2.00602140

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.18734	-0.09316	-0.28050
y	-0.02847	0.07358	0.04511
z	0.71040	-0.01704	0.69335
μ [Debye]			1.90457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96450259	Eh
Dispersion correction	-0.00714368	Eh
Final Single Point Energy	-533.91376681	Eh
Nuclear Repulsion	387.39618162	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF84_orca
O	0.118235	2.129730	0.480152
H	0.541610	1.770098	-0.358404
H	0.279711	3.074337	0.491142
H	1.921226	-0.781823	0.837653
O	1.278298	1.024817	-1.546202
H	1.938865	0.481162	-1.077606
O	-2.476612	-1.313874	-0.669508
H	-2.392087	-0.658629	0.062033
H	0.670064	0.336824	-1.875066
H	-2.757747	-2.131079	-0.255859
O	2.366420	-1.040377	0.016072
H	1.723067	-1.581245	-0.453018
O	-0.129761	-1.344126	-1.920363
H	-0.273933	-1.710316	-2.793423
H	-1.005142	-1.367701	-1.464592
O	0.859100	0.142852	2.174060
H	1.311151	0.376110	2.986254
H	0.732346	0.976227	1.674523
O	-2.029725	0.424030	1.331459
H	-1.341156	0.033939	1.882657
H	-1.579182	1.189329	0.943260

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	H3	0.958372
O1	H2	1.005862
H4	O11	0.969558
O5	H6	0.975444
O5	H9	0.975415
O7	H8	0.985719
O7	H10	0.958106
O11	H12	0.962542
O13	H15	0.987206
O13	H14	0.957661
O16	H17	0.958342
O16	H18	0.979856
O19	H20	0.964426
O19	H21	0.969211

Total SCF energy

	Value	Units
Total Energy	-533.96455428	Eh
Nuclear Repulsion	387.47776506	Eh
Electronic Energy	-921.44231934	Eh
One Electron Energy	-1508.12315088	Eh
Two Electron Energy	586.68083155	Eh
Potential Energy	-1064.73539964	Eh
Kinetic Energy	530.77084536	Eh
Virial Ratio	2.00601711

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.16906	-0.09489	-0.26395
y	-0.03236	0.07356	0.04120
z	0.72267	-0.01907	0.70359
μ [Debye]			1.91297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96455428	Eh
Dispersion correction	-0.0071458	Eh
Final Single Point Energy	-533.91377026	Eh
Nuclear Repulsion	387.47776506	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF84_orca
O	0.119797	2.129867	0.480957
H	0.536439	1.767867	-0.359921
H	0.281277	3.074478	0.488732
H	1.921258	-0.782361	0.837667
O	1.278497	1.024686	-1.545888
H	1.939080	0.480991	-1.077343
O	-2.476760	-1.314124	-0.668977
H	-2.392198	-0.658573	0.062295
H	0.670297	0.336596	-1.874741
H	-2.757927	-2.131129	-0.254980
O	2.367022	-1.040331	0.016276
H	1.723895	-1.580660	-0.453736
O	-0.129229	-1.346471	-1.918501
H	-0.272121	-1.708966	-2.793302
H	-1.007245	-1.363305	-1.467901
O	0.862561	0.142407	2.173306
H	1.311518	0.375969	2.987085
H	0.729110	0.976801	1.677375
O	-2.030116	0.424358	1.331575
H	-1.341930	0.033652	1.882801
H	-1.578476	1.188525	0.942450

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	H3	0.958346
O1	H2	1.005838
H4	O11	0.969504
O5	H6	0.975453
O5	H9	0.975459
O7	H8	0.985726
O7	H10	0.958095
O11	H12	0.962538
O13	H15	0.987034
O13	H14	0.957652
O16	H17	0.958306
O16	H18	0.979781
O19	H20	0.964418
O19	H21	0.969200

Total SCF energy

	Value	Units
Total Energy	-533.96454917	Eh
Nuclear Repulsion	387.45932517	Eh
Electronic Energy	-921.42387434	Eh
One Electron Energy	-1508.08407947	Eh
Two Electron Energy	586.66020513	Eh
Potential Energy	-1064.73609696	Eh
Kinetic Energy	530.77154779	Eh
Virial Ratio	2.00601577

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.18359	-0.09281	-0.27640
y	-0.02572	0.07311	0.04739
z	0.71499	-0.01742	0.69757
μ [Debye]			1.91100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96454917	Eh
Dispersion correction	-0.00714556	Eh
Final Single Point Energy	-533.91378148	Eh
Nuclear Repulsion	387.45932517	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF84_orca
O	0.119410	2.129639	0.480597
H	0.536763	1.767768	-0.360047
H	0.280870	3.074263	0.488730
H	1.921104	-0.780962	0.837525
O	1.279040	1.024547	-1.546005
H	1.938695	0.480676	-1.076292
O	-2.477278	-1.313743	-0.668996
H	-2.392186	-0.658703	0.062670
H	0.670151	0.336641	-1.874050
H	-2.759102	-2.130759	-0.255348
O	2.367793	-1.040254	0.016918
H	1.724922	-1.580528	-0.453386
O	-0.129430	-1.346663	-1.918486
H	-0.272559	-1.708637	-2.793782
H	-1.007520	-1.363351	-1.468032
O	0.862000	0.142411	2.173570
H	1.312109	0.376286	2.986649
H	0.729642	0.976315	1.676632
O	-2.030071	0.424426	1.332042
H	-1.341563	0.032942	1.882259
H	-1.578040	1.187963	0.942058

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	H3	0.958358
O1	H2	1.005891
H4	O11	0.969618
O5	H6	0.975485
O5	H9	0.975487
O7	H8	0.985725
O7	H10	0.958146
O11	H12	0.962479
O13	H15	0.987031
O13	H14	0.957943
O16	H17	0.958328
O16	H18	0.979725
O19	H20	0.964387
O19	H21	0.969231

Total SCF energy

	Value	Units
Total Energy	-533.96453200	Eh
Nuclear Repulsion	387.44273030	Eh
Electronic Energy	-921.40726230	Eh
One Electron Energy	-1508.04731258	Eh
Two Electron Energy	586.64005028	Eh
Potential Energy	-1064.73498592	Eh
Kinetic Energy	530.77045392	Eh
Virial Ratio	2.00601781

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.18282	-0.09227	-0.27510
y	-0.02564	0.07304	0.04739
z	0.71275	-0.01689	0.69587
μ [Debye]			1.90576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.964532	Eh
Dispersion correction	-0.0071459	Eh
Final Single Point Energy	-533.91376166	Eh
Nuclear Repulsion	387.4427303	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF84_orca
O	0.119096	2.129456	0.480492
H	0.536919	1.767612	-0.359935
H	0.280435	3.074104	0.488641
H	1.921982	-0.781034	0.838034
O	1.279105	1.024461	-1.545830
H	1.939106	0.480577	-1.076557
O	-2.477900	-1.313583	-0.669360
H	-2.392640	-0.658354	0.062112
H	0.670602	0.336434	-1.874343
H	-2.759770	-2.130423	-0.255355
O	2.368011	-1.039240	0.016661
H	1.725591	-1.580741	-0.452812
O	-0.129746	-1.346306	-1.918691
H	-0.273057	-1.708701	-2.793899
H	-1.007490	-1.364072	-1.467613
O	0.863368	0.142302	2.172883
H	1.311948	0.376188	2.986806
H	0.729221	0.976551	1.677087
O	-2.030033	0.424133	1.331673
H	-1.342064	0.032790	1.882625
H	-1.577936	1.188125	0.942604

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	H3	0.958361
O1	H2	1.005895
H4	O11	0.969673
O5	H6	0.975514
O5	H9	0.975489
O7	H8	0.985721
O7	H10	0.958164
O11	H12	0.962461
O13	H15	0.987027
O13	H14	0.958049
O16	H17	0.958330
O16	H18	0.979684
O19	H20	0.964364
O19	H21	0.969252

Total SCF energy

	Value	Units
Total Energy	-533.96455952	Eh
Nuclear Repulsion	387.44657169	Eh
Electronic Energy	-921.41113121	Eh
One Electron Energy	-1508.05934613	Eh
Two Electron Energy	586.64821492	Eh
Potential Energy	-1064.73544900	Eh
Kinetic Energy	530.77088948	Eh
Virial Ratio	2.00601704

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.18392	-0.09205	-0.27596
y	-0.02779	0.07322	0.04543
z	0.71728	-0.01687	0.70040
μ [Debye]			1.91697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96455952	Eh
Dispersion correction	-0.00714525	Eh
Final Single Point Energy	-533.91378903	Eh
Nuclear Repulsion	387.44657169	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF84_orca
O	0.119041	2.129299	0.480737
H	0.536118	1.767316	-0.359965
H	0.280144	3.073975	0.488366
H	1.921987	-0.781078	0.838638
O	1.278775	1.024084	-1.545342
H	1.939656	0.480408	-1.077033
O	-2.478352	-1.313477	-0.669462
H	-2.393446	-0.658184	0.061976
H	0.671100	0.335791	-1.874740
H	-2.759589	-2.130479	-0.255449
O	2.368152	-1.038844	0.017274
H	1.725639	-1.579722	-0.452857
O	-0.129755	-1.347076	-1.918058
H	-0.272516	-1.708277	-2.793590
H	-1.008313	-1.362931	-1.468575
O	0.862570	0.142343	2.173116
H	1.312684	0.375783	2.986315
H	0.730225	0.976540	1.676662
O	-2.029710	0.423792	1.331681
H	-1.341599	0.032917	1.882828
H	-1.578059	1.188095	0.942704

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	H3	0.958345
O1	H2	1.005865
H4	O11	0.969611
O5	H6	0.975531
O5	H9	0.975458
O7	H8	0.985708
O7	H10	0.958120
O11	H12	0.962494
O13	H15	0.986991
O13	H14	0.957812
O16	H17	0.958326
O16	H18	0.979728
O19	H20	0.964387
O19	H21	0.969253

Total SCF energy

	Value	Units
Total Energy	-533.96457009	Eh
Nuclear Repulsion	387.46281352	Eh
Electronic Energy	-921.42738361	Eh
One Electron Energy	-1508.09245254	Eh
Two Electron Energy	586.66506893	Eh
Potential Energy	-1064.73628442	Eh
Kinetic Energy	530.77171433	Eh
Virial Ratio	2.00601550

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.18097	-0.09205	-0.27301
y	-0.02505	0.07319	0.04814
z	0.71199	-0.01654	0.69546
μ [Debye]			1.90298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96457009	Eh
Dispersion correction	-0.00714554	Eh
Final Single Point Energy	-533.91379025	Eh
Nuclear Repulsion	387.46281352	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF84_orca
O	0.119041	2.129299	0.480737
H	0.536118	1.767316	-0.359965
H	0.280144	3.073975	0.488366
H	1.921987	-0.781078	0.838638
O	1.278775	1.024084	-1.545342
H	1.939656	0.480408	-1.077033
O	-2.478352	-1.313477	-0.669462
H	-2.393446	-0.658184	0.061976
H	0.671100	0.335791	-1.874740
H	-2.759589	-2.130479	-0.255449
O	2.368152	-1.038844	0.017274
H	1.725639	-1.579722	-0.452857
O	-0.129755	-1.347076	-1.918058
H	-0.272516	-1.708277	-2.793590
H	-1.008313	-1.362931	-1.468575
O	0.862570	0.142343	2.173116
H	1.312684	0.375783	2.986315
H	0.730225	0.976540	1.676662
O	-2.029710	0.423792	1.331681
H	-1.341599	0.032917	1.882828
H	-1.578059	1.188095	0.942704

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	H3	0.958345
O1	H2	1.005865
H4	O11	0.969611
O5	H6	0.975531
O5	H9	0.975458
O7	H8	0.985708
O7	H10	0.958120
O11	H12	0.962494
O13	H15	0.986991
O13	H14	0.957812
O16	H17	0.958326
O16	H18	0.979728
O19	H20	0.964387
O19	H21	0.969253

Total SCF energy

	Value	Units
Total Energy	-533.96455587	Eh
Nuclear Repulsion	387.46281352	Eh
Electronic Energy	-921.42736939	Eh
One Electron Energy	-1508.09217832	Eh
Two Electron Energy	586.66480893	Eh
Potential Energy	-1064.73598580	Eh
Kinetic Energy	530.77142992	Eh
Virial Ratio	2.00601601

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.18097	-0.09213	-0.27310
y	-0.02505	0.07307	0.04803
z	0.71199	-0.01628	0.69572
μ [Debye]			1.90366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96455587	Eh
Dispersion correction	-0.00714554	Eh
Final Single Point Energy	-533.91377604	Eh
Nuclear Repulsion	387.46281352	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

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