/7H2O/7H2O-solo/gas CONF42

Title:	/7H2O/7H2O-solo/gas CONF42_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496263
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 CONF42_orca
O	-0.919070	2.726796	-0.651540
H	-0.016745	2.378963	-0.762813
H	-0.820565	3.576891	-0.220004
H	0.016560	-2.547418	0.704960
O	1.512855	1.402455	-0.559209
H	2.424244	1.665573	-0.690059
O	-1.719620	-1.475321	-0.565063
H	-1.815382	-0.679465	0.012063
H	1.457672	0.973621	0.326185
H	-2.595976	-1.676959	-0.893490
O	0.946755	-2.294845	0.692682
H	1.082899	-2.044735	-0.251211
O	0.796167	-1.244855	-1.800265
H	-0.164863	-1.275743	-1.654271
H	1.041197	-0.325443	-1.632374
O	1.070827	0.084530	1.723552
H	1.040051	-0.865432	1.401853
H	1.600232	0.090215	2.522303
O	-1.783628	0.684064	1.009564
H	-1.609418	1.450890	0.430141
H	-0.970051	0.573189	1.516812

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	0.958430
O1	H2	0.973427
H4	O11	0.963954
O5	H9	0.985325
O5	H6	0.957592
O7	H8	0.987741
O7	H10	0.957352
O11	H12	0.985913
O13	H15	0.966202
O13	H14	0.972547
O16	H18	0.958282
O16	H17	1.003427
O19	H20	0.976782
O19	H21	0.965143

Total SCF energy

	Value	Units
Total Energy	-533.96687242	Eh
Nuclear Repulsion	394.55829604	Eh
Electronic Energy	-928.52516846	Eh
One Electron Energy	-1522.25971490	Eh
Two Electron Energy	593.73454644	Eh
Potential Energy	-1064.73411214	Eh
Kinetic Energy	530.76723973	Eh
Virial Ratio	2.00602832

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.71690	0.04777	0.76466
y	1.27226	-0.09693	1.17533
z	0.92446	-0.07282	0.85164
μ [Debye]			4.16994

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96687242	Eh
Dispersion correction	-0.00751968	Eh
Final Single Point Energy	-533.91565966	Eh
Nuclear Repulsion	394.55829604	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF42_orca
O	-0.917825	2.727263	-0.652913
H	-0.015099	2.378892	-0.759300
H	-0.820338	3.575440	-0.218695
H	0.021024	-2.551632	0.707289
O	1.514378	1.396724	-0.563860
H	2.425157	1.666752	-0.690666
O	-1.720701	-1.478640	-0.560193
H	-1.816353	-0.672459	0.002608
H	1.453468	0.984438	0.329298
H	-2.595101	-1.676932	-0.896426
O	0.949686	-2.294679	0.692330
H	1.082579	-2.046319	-0.252651
O	0.795211	-1.244845	-1.800326
H	-0.165851	-1.277570	-1.651917
H	1.039293	-0.325325	-1.634519
O	1.074301	0.084857	1.723213
H	1.031634	-0.866279	1.406441
H	1.604184	0.088985	2.522066
O	-1.784163	0.683588	1.009661
H	-1.611279	1.452768	0.431967
H	-0.970081	0.571957	1.516390

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	0.957838
O1	H2	0.973445
H4	O11	0.963671
O5	H9	0.985607
O5	H6	0.958391
O7	H8	0.987837
O7	H10	0.957574
O11	H12	0.986069
O13	H15	0.965704
O13	H14	0.973004
O16	H18	0.958624
O16	H17	1.003407
O19	H20	0.977373
O19	H21	0.965383

Total SCF energy

	Value	Units
Total Energy	-533.96681824	Eh
Nuclear Repulsion	394.47448629	Eh
Electronic Energy	-928.44130453	Eh
One Electron Energy	-1522.09773868	Eh
Two Electron Energy	593.65643415	Eh
Potential Energy	-1064.73067725	Eh
Kinetic Energy	530.76385901	Eh
Virial Ratio	2.00603462

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.70040	0.05276	0.75316
y	1.29364	-0.09968	1.19396
z	0.92896	-0.07376	0.85520
μ [Debye]			4.19525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96681824	Eh
Dispersion correction	-0.00751619	Eh
Final Single Point Energy	-533.91563958	Eh
Nuclear Repulsion	394.47448629	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF42_orca
O	-0.917912	2.727973	-0.652462
H	-0.015439	2.379319	-0.759968
H	-0.819655	3.575947	-0.218060
H	0.020405	-2.551246	0.707355
O	1.513929	1.398984	-0.562236
H	2.424918	1.667397	-0.690903
O	-1.720887	-1.477026	-0.562872
H	-1.817187	-0.676572	0.007670
H	1.455592	0.979601	0.327598
H	-2.595919	-1.676199	-0.896848
O	0.949228	-2.295006	0.692673
H	1.082563	-2.045644	-0.252008
O	0.795136	-1.245348	-1.800516
H	-0.166002	-1.277243	-1.652591
H	1.040163	-0.326202	-1.634010
O	1.071992	0.084702	1.723975
H	1.036954	-0.865849	1.404801
H	1.602786	0.090849	2.522232
O	-1.784562	0.683833	1.009061
H	-1.611373	1.452566	0.430917
H	-0.970597	0.572143	1.515993

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	0.957820
O1	H2	0.973434
H4	O11	0.963632
O5	H9	0.985439
O5	H6	0.958385
O7	H8	0.987683
O7	H10	0.957544
O11	H12	0.986094
O13	H15	0.965708
O13	H14	0.972978
O16	H18	0.958642
O16	H17	1.003318
O19	H20	0.977341
O19	H21	0.965398

Total SCF energy

	Value	Units
Total Energy	-533.96683215	Eh
Nuclear Repulsion	394.45350609	Eh
Electronic Energy	-928.42033823	Eh
One Electron Energy	-1522.05432884	Eh
Two Electron Energy	593.63399061	Eh
Potential Energy	-1064.73067788	Eh
Kinetic Energy	530.76384573	Eh
Virial Ratio	2.00603467

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.71031	0.05041	0.76072
y	1.28404	-0.09855	1.18549
z	0.92969	-0.07374	0.85595
μ [Debye]			4.18952

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96683215	Eh
Dispersion correction	-0.00751512	Eh
Final Single Point Energy	-533.91566492	Eh
Nuclear Repulsion	394.45350609	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF42_orca
O	-0.917856	2.729424	-0.650172
H	-0.016317	2.379550	-0.761746
H	-0.816816	3.577198	-0.215453
H	0.022297	-2.552968	0.708391
O	1.513602	1.402292	-0.560779
H	2.424229	1.669648	-0.691664
O	-1.721788	-1.477911	-0.563187
H	-1.817765	-0.677996	0.008279
H	1.459276	0.973134	0.324416
H	-2.596394	-1.674785	-0.899534
O	0.950651	-2.294812	0.693409
H	1.083480	-2.044264	-0.250986
O	0.793333	-1.247004	-1.799969
H	-0.167673	-1.276985	-1.651625
H	1.040329	-0.328073	-1.634275
O	1.070717	0.085714	1.724604
H	1.038043	-0.864549	1.404441
H	1.601844	0.092244	2.522468
O	-1.785677	0.683965	1.008540
H	-1.611607	1.451354	0.429333
H	-0.971780	0.571805	1.515302

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	0.958076
O1	H2	0.973465
H4	O11	0.963696
O5	H9	0.985240
O5	H6	0.958046
O7	H8	0.987749
O7	H10	0.957509
O11	H12	0.986053
O13	H15	0.965865
O13	H14	0.972850
O16	H18	0.958502
O16	H17	1.003280
O19	H20	0.977071
O19	H21	0.965306

Total SCF energy

	Value	Units
Total Energy	-533.96679358	Eh
Nuclear Repulsion	394.39010246	Eh
Electronic Energy	-928.35689604	Eh
One Electron Energy	-1521.92351381	Eh
Two Electron Energy	593.56661776	Eh
Potential Energy	-1064.73143483	Eh
Kinetic Energy	530.76464125	Eh
Virial Ratio	2.00603309

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.72014	0.04806	0.76821
y	1.27516	-0.09787	1.17729
z	0.91764	-0.07145	0.84619
μ [Debye]			4.17056

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96679358	Eh
Dispersion correction	-0.00751314	Eh
Final Single Point Energy	-533.915666	Eh
Nuclear Repulsion	394.39010246	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF42_orca
O	-0.917856	2.729424	-0.650172
H	-0.016317	2.379550	-0.761746
H	-0.816816	3.577198	-0.215453
H	0.022297	-2.552968	0.708391
O	1.513602	1.402292	-0.560779
H	2.424229	1.669648	-0.691664
O	-1.721788	-1.477911	-0.563187
H	-1.817765	-0.677996	0.008279
H	1.459276	0.973134	0.324416
H	-2.596394	-1.674785	-0.899534
O	0.950651	-2.294812	0.693409
H	1.083480	-2.044264	-0.250986
O	0.793333	-1.247004	-1.799969
H	-0.167673	-1.276985	-1.651625
H	1.040329	-0.328073	-1.634275
O	1.070717	0.085714	1.724604
H	1.038043	-0.864549	1.404441
H	1.601844	0.092244	2.522468
O	-1.785677	0.683965	1.008540
H	-1.611607	1.451354	0.429333
H	-0.971780	0.571805	1.515302

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	0.958076
O1	H2	0.973465
H4	O11	0.963696
O5	H9	0.985240
O5	H6	0.958046
O7	H8	0.987749
O7	H10	0.957509
O11	H12	0.986053
O13	H15	0.965865
O13	H14	0.972850
O16	H18	0.958502
O16	H17	1.003280
O19	H20	0.977071
O19	H21	0.965306

Total SCF energy

	Value	Units
Total Energy	-533.96679602	Eh
Nuclear Repulsion	394.39010246	Eh
Electronic Energy	-928.35689849	Eh
One Electron Energy	-1521.92374126	Eh
Two Electron Energy	593.56684278	Eh
Potential Energy	-1064.73159183	Eh
Kinetic Energy	530.76479581	Eh
Virial Ratio	2.00603280

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.72014	0.04798	0.76813
y	1.27516	-0.09780	1.17736
z	0.91764	-0.07133	0.84631
μ [Debye]			4.17074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96679602	Eh
Dispersion correction	-0.00751314	Eh
Final Single Point Energy	-533.91566844	Eh
Nuclear Repulsion	394.39010246	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