/7H2O/7H2O-solo/gas CONF103

Title:	/7H2O/7H2O-solo/gas CONF103_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496169
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 )

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF103_orca
O	0.191779	2.353061	-1.590677
H	0.910115	1.915085	-1.053040
H	0.310529	3.296705	-1.473050
H	-0.881243	1.195254	2.598482
O	-1.763238	1.081361	-0.474438
H	-2.636090	1.369128	-0.746212
O	-0.305878	-2.122512	1.684158
H	-0.785232	-2.596593	2.366157
H	-1.092319	1.632308	-0.972530
H	-0.370945	-1.177787	1.908030
O	-0.576843	0.630875	1.885675
H	-1.123414	0.842315	1.096223
O	-0.918058	-1.723147	-1.084683
H	-1.269888	-0.823965	-1.045627
H	-0.940796	-2.033897	-0.167320
O	1.807570	-1.468241	-0.708190
H	1.826206	-2.003409	0.090910
H	0.891050	-1.575970	-1.038521
O	1.827459	1.122560	0.042729
H	1.937521	0.192887	-0.269246
H	1.277100	1.044563	0.830953

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	H2	0.998440
O1	H3	0.958333
H4	O11	0.958789
O5	H9	1.000885
O5	H6	0.958406
O7	H10	0.973066
O7	H8	0.958987
O11	H12	0.983199
O13	H15	0.968833
O13	H14	0.966353
O16	H18	0.980170
O16	H17	0.961932
O19	H21	0.964508
O19	H20	0.986780

Total SCF energy

	Value	Units
Total Energy	-533.96247447	Eh
Nuclear Repulsion	392.99754888	Eh
Electronic Energy	-926.96002334	Eh
One Electron Energy	-1519.24293287	Eh
Two Electron Energy	592.28290953	Eh
Potential Energy	-1064.72902845	Eh
Kinetic Energy	530.76655398	Eh
Virial Ratio	2.00602133

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.05842	0.22684	-1.83158
y	1.27244	-0.04961	1.22283
z	2.17751	-0.28564	1.89187
μ [Debye]			7.37961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96247447	Eh
Dispersion correction	-0.00743444	Eh
Final Single Point Energy	-533.91274369	Eh
Nuclear Repulsion	392.99754888	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF103_orca
O	0.193338	2.351090	-1.590867
H	0.911227	1.917145	-1.049781
H	0.309891	3.295268	-1.475763
H	-0.882653	1.195058	2.596428
O	-1.762988	1.079466	-0.476444
H	-2.635886	1.368616	-0.745822
O	-0.303424	-2.121421	1.687695
H	-0.788829	-2.593892	2.364636
H	-1.092555	1.638637	-0.965942
H	-0.375156	-1.176096	1.907561
O	-0.574721	0.633071	1.884225
H	-1.126121	0.836552	1.095950
O	-0.918883	-1.727625	-1.083456
H	-1.269907	-0.828226	-1.045273
H	-0.938856	-2.035666	-0.165021
O	1.808115	-1.468291	-0.712604
H	1.823989	-2.000773	0.086896
H	0.890126	-1.570501	-1.039794
O	1.829934	1.121853	0.043660
H	1.939026	0.192202	-0.268345
H	1.279725	1.044119	0.831851

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	H2	0.998222
O1	H3	0.958283
H4	O11	0.958063
O5	H9	1.000880
O5	H6	0.958187
O7	H10	0.973204
O7	H8	0.957651
O11	H12	0.983272
O13	H15	0.968923
O13	H14	0.966227
O16	H18	0.979900
O16	H17	0.960723
O19	H21	0.964374
O19	H20	0.986661

Total SCF energy

	Value	Units
Total Energy	-533.96244041	Eh
Nuclear Repulsion	392.94608996	Eh
Electronic Energy	-926.90853037	Eh
One Electron Energy	-1519.12554774	Eh
Two Electron Energy	592.21701737	Eh
Potential Energy	-1064.73770477	Eh
Kinetic Energy	530.77526435	Eh
Virial Ratio	2.00600476

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.07983	0.23036	-1.84947
y	1.28696	-0.05134	1.23562
z	2.18342	-0.28690	1.89652
μ [Debye]			7.42975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96244041	Eh
Dispersion correction	-0.00743345	Eh
Final Single Point Energy	-533.91275179	Eh
Nuclear Repulsion	392.94608996	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF103_orca
O	0.193818	2.351044	-1.588298
H	0.912291	1.916723	-1.048605
H	0.309348	3.295062	-1.471153
H	-0.883838	1.193951	2.597422
O	-1.764327	1.080772	-0.474747
H	-2.636506	1.369834	-0.745912
O	-0.304741	-2.119690	1.689572
H	-0.794054	-2.589906	2.364097
H	-1.092171	1.629392	-0.973587
H	-0.373325	-1.174176	1.909678
O	-0.577205	0.632271	1.885100
H	-1.125074	0.840276	1.095783
O	-0.919346	-1.730917	-1.082656
H	-1.271495	-0.832073	-1.044448
H	-0.937274	-2.038154	-0.163831
O	1.807343	-1.465703	-0.716371
H	1.823502	-1.998802	0.081804
H	0.890069	-1.570868	-1.043806
O	1.833396	1.123147	0.045190
H	1.941043	0.194205	-0.269099
H	1.283962	1.044207	0.833659

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	H2	0.998051
O1	H3	0.958248
H4	O11	0.957555
O5	H9	1.000809
O5	H6	0.958010
O7	H10	0.973215
O7	H8	0.956825
O11	H12	0.983081
O13	H15	0.968997
O13	H14	0.966121
O16	H18	0.979625
O16	H17	0.959968
O19	H21	0.964258
O19	H20	0.986559

Total SCF energy

	Value	Units
Total Energy	-533.96236279	Eh
Nuclear Repulsion	392.85783248	Eh
Electronic Energy	-926.82019528	Eh
One Electron Energy	-1518.94363686	Eh
Two Electron Energy	592.12344158	Eh
Potential Energy	-1064.74191889	Eh
Kinetic Energy	530.77955610	Eh
Virial Ratio	2.00599648

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.07374	0.22959	-1.84415
y	1.28002	-0.04903	1.23100
z	2.16948	-0.28484	1.88464
μ [Debye]			7.39665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96236279	Eh
Dispersion correction	-0.00742882	Eh
Final Single Point Energy	-533.91276164	Eh
Nuclear Repulsion	392.85783248	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF103_orca
O	0.194354	2.349897	-1.587129
H	0.913329	1.915778	-1.048136
H	0.309796	3.293967	-1.470132
H	-0.885694	1.193397	2.597664
O	-1.764457	1.077677	-0.476456
H	-2.636674	1.368646	-0.745734
O	-0.305820	-2.117618	1.690633
H	-0.799487	-2.586730	2.363462
H	-1.092353	1.631771	-0.969108
H	-0.372299	-1.171899	1.910650
O	-0.579054	0.631874	1.884904
H	-1.124262	0.842723	1.094501
O	-0.919590	-1.733869	-1.081601
H	-1.274904	-0.836312	-1.044135
H	-0.935474	-2.039910	-0.162293
O	1.806610	-1.462759	-0.719355
H	1.825431	-1.998693	0.077396
H	0.890240	-1.572917	-1.047702
O	1.836144	1.124666	0.046949
H	1.942693	0.196555	-0.269991
H	1.286893	1.044352	0.835412

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	H2	0.997947
O1	H3	0.958271
H4	O11	0.957791
O5	H9	1.000725
O5	H6	0.958090
O7	H10	0.973248
O7	H8	0.957325
O11	H12	0.983080
O13	H15	0.969041
O13	H14	0.966054
O16	H18	0.979633
O16	H17	0.960412
O19	H21	0.964262
O19	H20	0.986506

Total SCF energy

	Value	Units
Total Energy	-533.96235291	Eh
Nuclear Repulsion	392.82533680	Eh
Electronic Energy	-926.78768971	Eh
One Electron Energy	-1518.88486558	Eh
Two Electron Energy	592.09717587	Eh
Potential Energy	-1064.73968852	Eh
Kinetic Energy	530.77733561	Eh
Virial Ratio	2.00600067

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.07186	0.23046	-1.84141
y	1.28266	-0.04798	1.23468
z	2.16910	-0.28646	1.88264
μ [Debye]			7.39290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96235291	Eh
Dispersion correction	-0.0074254	Eh
Final Single Point Energy	-533.91276659	Eh
Nuclear Repulsion	392.8253368	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF103_orca
O	0.194354	2.349897	-1.587129
H	0.913329	1.915778	-1.048136
H	0.309796	3.293967	-1.470132
H	-0.885694	1.193397	2.597664
O	-1.764457	1.077677	-0.476456
H	-2.636674	1.368646	-0.745734
O	-0.305820	-2.117618	1.690633
H	-0.799487	-2.586730	2.363462
H	-1.092353	1.631771	-0.969108
H	-0.372299	-1.171899	1.910650
O	-0.579054	0.631874	1.884904
H	-1.124262	0.842723	1.094501
O	-0.919590	-1.733869	-1.081601
H	-1.274904	-0.836312	-1.044135
H	-0.935474	-2.039910	-0.162293
O	1.806610	-1.462759	-0.719355
H	1.825431	-1.998693	0.077396
H	0.890240	-1.572917	-1.047702
O	1.836144	1.124666	0.046949
H	1.942693	0.196555	-0.269991
H	1.286893	1.044352	0.835412

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	H2	0.997947
O1	H3	0.958271
H4	O11	0.957791
O5	H9	1.000725
O5	H6	0.958090
O7	H10	0.973248
O7	H8	0.957325
O11	H12	0.983080
O13	H15	0.969041
O13	H14	0.966054
O16	H18	0.979633
O16	H17	0.960412
O19	H21	0.964262
O19	H20	0.986506

Total SCF energy

	Value	Units
Total Energy	-533.96236381	Eh
Nuclear Repulsion	392.82533680	Eh
Electronic Energy	-926.78770061	Eh
One Electron Energy	-1518.88556660	Eh
Two Electron Energy	592.09786599	Eh
Potential Energy	-1064.74038929	Eh
Kinetic Energy	530.77802548	Eh
Virial Ratio	2.00599938

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.07186	0.23041	-1.84145
y	1.28266	-0.04797	1.23470
z	2.16910	-0.28644	1.88266
μ [Debye]			7.39302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96236381	Eh
Dispersion correction	-0.0074254	Eh
Final Single Point Energy	-533.91277749	Eh
Nuclear Repulsion	392.8253368	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