/6H2O/6Agua-solo/acidity/gas CONF7_orca

Title:	/6H2O/6Agua-solo/acidity/gas CONF7_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498846
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H11O6
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]

17
/6H2O/6Agua-solo/acidity/gas CONF7_orca
O	0.346324	0.933397	-1.301648
H	0.771865	1.385637	0.200648
H	0.577595	1.528614	-2.014568
H	-1.119526	0.738984	-1.113190
H	0.824885	-0.477804	-1.511966
H	1.379342	-1.515868	0.277483
O	-1.400571	-0.549998	1.705014
H	-1.680891	-0.307152	0.805673
O	0.920592	1.523010	1.180645
H	0.108284	1.180709	1.570190
H	-0.545716	-0.992858	1.588399
H	1.513763	-0.408490	1.316003
O	1.034369	-1.481995	-1.537046
H	0.162023	-1.880769	-1.543523
O	-2.102455	0.578907	-0.854294
H	-2.347429	1.384742	-0.395957
O	1.413960	-1.371257	1.243519

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.957092
H2	O9	1.000692
H4	O15	1.028981
H5	O13	1.026115
H6	O17	0.977413
O7	H11	0.969794
O7	H8	0.972814
O9	H10	0.963722
H12	O17	0.970636
O13	H14	0.959192
O15	H16	0.958882

Total SCF energy

	Value	Units
Total Energy	-457.11807059	Eh
Nuclear Repulsion	293.32522958	Eh
Electronic Energy	-750.44330017	Eh
One Electron Energy	-1225.62649904	Eh
Two Electron Energy	475.18319887	Eh
Potential Energy	-911.61966150	Eh
Kinetic Energy	454.50159092	Eh
Virial Ratio	2.00575681

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.62584	0.14430	-0.48154
y	1.10090	-0.48333	0.61758
z	-1.36153	0.49449	-0.86704
μ [Debye]			2.96971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11807059	Eh
Dispersion correction	-0.0061129	Eh
Final Single Point Energy	-457.07626049	Eh
Nuclear Repulsion	293.32522958	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF7_orca
O	0.347215	0.932854	-1.302040
H	0.766434	1.391026	0.200177
H	0.577737	1.528492	-2.014776
H	-1.119044	0.740575	-1.113377
H	0.824720	-0.478101	-1.514243
H	1.373058	-1.518359	0.278466
O	-1.402180	-0.553000	1.705998
H	-1.679747	-0.304393	0.807517
O	0.922714	1.520338	1.180089
H	0.109844	1.182010	1.572108
H	-0.544476	-0.989912	1.589532
H	1.510566	-0.409295	1.315139
O	1.036469	-1.481639	-1.537859
H	0.164928	-1.881901	-1.544785
O	-2.101517	0.578314	-0.854112
H	-2.348071	1.383539	-0.396462
O	1.417770	-1.372739	1.244007

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.957036
H2	O9	1.000686
H4	O15	1.028980
H5	O13	1.025906
H6	O17	0.977483
O7	H11	0.969594
O7	H8	0.972685
O9	H10	0.963796
H12	O17	0.970513
O13	H14	0.959084
O15	H16	0.958447

Total SCF energy

	Value	Units
Total Energy	-457.11800911	Eh
Nuclear Repulsion	293.25876453	Eh
Electronic Energy	-750.37677364	Eh
One Electron Energy	-1225.48513847	Eh
Two Electron Energy	475.10836483	Eh
Potential Energy	-911.62260419	Eh
Kinetic Energy	454.50459508	Eh
Virial Ratio	2.00575003

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.64548	0.14969	-0.49578
y	1.11979	-0.48406	0.63573
z	-1.36128	0.49287	-0.86841
μ [Debye]			3.01189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11800911	Eh
Dispersion correction	-0.00611048	Eh
Final Single Point Energy	-457.07625341	Eh
Nuclear Repulsion	293.25876453	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF7_orca
O	0.346259	0.933139	-1.301716
H	0.771497	1.385734	0.200578
H	0.576792	1.528885	-2.014380
H	-1.119638	0.739111	-1.113455
H	0.825682	-0.477759	-1.512642
H	1.376287	-1.517338	0.277751
O	-1.401223	-0.549973	1.706470
H	-1.680367	-0.305396	0.807390
O	0.920879	1.522643	1.180542
H	0.108454	1.180956	1.570439
H	-0.545808	-0.991284	1.590040
H	1.512245	-0.408974	1.315163
O	1.036233	-1.481551	-1.538205
H	0.164323	-1.881006	-1.545569
O	-2.102176	0.578250	-0.853597
H	-2.347981	1.384341	-0.396942
O	1.414961	-1.371970	1.243512

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.957052
H2	O9	1.000694
H4	O15	1.028972
H5	O13	1.025955
H6	O17	0.977406
O7	H11	0.969560
O7	H8	0.972669
O9	H10	0.963745
H12	O17	0.970546
O13	H14	0.959086
O15	H16	0.958507

Total SCF energy

	Value	Units
Total Energy	-457.11804930	Eh
Nuclear Repulsion	293.29000390	Eh
Electronic Energy	-750.40805320	Eh
One Electron Energy	-1225.55163189	Eh
Two Electron Energy	475.14357870	Eh
Potential Energy	-911.62227586	Eh
Kinetic Energy	454.50422656	Eh
Virial Ratio	2.00575093

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.63230	0.14558	-0.48672
y	1.10454	-0.48324	0.62129
z	-1.36347	0.49452	-0.86896
μ [Debye]			2.98376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.1180493	Eh
Dispersion correction	-0.00611154	Eh
Final Single Point Energy	-457.07626383	Eh
Nuclear Repulsion	293.2900039	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF7_orca
O	0.346436	0.932799	-1.301802
H	0.768727	1.387866	0.200428
H	0.576632	1.528807	-2.014381
H	-1.119296	0.738004	-1.112687
H	0.825932	-0.478123	-1.513434
H	1.380575	-1.516042	0.276673
O	-1.400877	-0.547091	1.707431
H	-1.681428	-0.305462	0.807913
O	0.922038	1.520039	1.180445
H	0.108499	1.182287	1.571433
H	-0.547465	-0.992292	1.590778
H	1.514270	-0.409941	1.316514
O	1.036501	-1.481936	-1.538297
H	0.164571	-1.881395	-1.547607
O	-2.102040	0.577788	-0.853108
H	-2.348138	1.384752	-0.397811
O	1.411481	-1.372254	1.242890

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.957071
H2	O9	1.000703
H4	O15	1.028998
H5	O13	1.025962
H6	O17	0.977346
O7	H11	0.969600
O7	H8	0.972742
O9	H10	0.963739
H12	O17	0.970584
O13	H14	0.959123
O15	H16	0.958671

Total SCF energy

	Value	Units
Total Energy	-457.11808237	Eh
Nuclear Repulsion	293.33339505	Eh
Electronic Energy	-750.45147742	Eh
One Electron Energy	-1225.65169623	Eh
Two Electron Energy	475.20021881	Eh
Potential Energy	-911.62070789	Eh
Kinetic Energy	454.50262551	Eh
Virial Ratio	2.00575455

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.62898	0.14537	-0.48361
y	1.10737	-0.48489	0.62249
z	-1.36479	0.49586	-0.86893
μ [Debye]			2.98206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11808237	Eh
Dispersion correction	-0.00611042	Eh
Final Single Point Energy	-457.07626055	Eh
Nuclear Repulsion	293.33339505	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF7_orca
O	0.346227	0.932910	-1.301793
H	0.770729	1.386152	0.200467
H	0.576249	1.529042	-2.014320
H	-1.119436	0.738121	-1.112580
H	0.826322	-0.477861	-1.513409
H	1.377281	-1.517135	0.277306
O	-1.401630	-0.548509	1.707697
H	-1.681197	-0.304493	0.808526
O	0.921497	1.522013	1.180363
H	0.109033	1.181225	1.570940
H	-0.546733	-0.990850	1.590991
H	1.511934	-0.409593	1.315658
O	1.037320	-1.481536	-1.538897
H	0.165558	-1.881357	-1.547851
O	-2.102163	0.577649	-0.853104
H	-2.348458	1.384510	-0.397830
O	1.413889	-1.372482	1.243214

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.957068
H2	O9	1.000692
H4	O15	1.028995
H5	O13	1.025930
H6	O17	0.977365
O7	H11	0.969605
O7	H8	0.972733
O9	H10	0.963735
H12	O17	0.970575
O13	H14	0.959117
O15	H16	0.958624

Total SCF energy

	Value	Units
Total Energy	-457.11805058	Eh
Nuclear Repulsion	293.27517350	Eh
Electronic Energy	-750.39322408	Eh
One Electron Energy	-1225.52451431	Eh
Two Electron Energy	475.13129023	Eh
Potential Energy	-911.62150748	Eh
Kinetic Energy	454.50345690	Eh
Virial Ratio	2.00575264

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.63279	0.14561	-0.48718
y	1.10571	-0.48384	0.62187
z	-1.36460	0.49487	-0.86974
μ [Debye]			2.98649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11805058	Eh
Dispersion correction	-0.00611008	Eh
Final Single Point Energy	-457.07626512	Eh
Nuclear Repulsion	293.2751735	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF7_orca
O	0.346227	0.932910	-1.301793
H	0.770729	1.386152	0.200467
H	0.576249	1.529042	-2.014320
H	-1.119436	0.738121	-1.112580
H	0.826322	-0.477861	-1.513409
H	1.377281	-1.517135	0.277306
O	-1.401630	-0.548509	1.707697
H	-1.681197	-0.304493	0.808526
O	0.921497	1.522013	1.180363
H	0.109033	1.181225	1.570940
H	-0.546733	-0.990850	1.590991
H	1.511934	-0.409593	1.315658
O	1.037320	-1.481536	-1.538897
H	0.165558	-1.881357	-1.547851
O	-2.102163	0.577649	-0.853104
H	-2.348458	1.384510	-0.397830
O	1.413889	-1.372482	1.243214

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.957068
H2	O9	1.000692
H4	O15	1.028995
H5	O13	1.025930
H6	O17	0.977365
O7	H11	0.969605
O7	H8	0.972733
O9	H10	0.963735
H12	O17	0.970575
O13	H14	0.959117
O15	H16	0.958624

Total SCF energy

	Value	Units
Total Energy	-457.11804150	Eh
Nuclear Repulsion	293.27517350	Eh
Electronic Energy	-750.39321500	Eh
One Electron Energy	-1225.52415423	Eh
Two Electron Energy	475.13093923	Eh
Potential Energy	-911.62093577	Eh
Kinetic Energy	454.50289426	Eh
Virial Ratio	2.00575386

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.63279	0.14564	-0.48715
y	1.10571	-0.48382	0.62188
z	-1.36460	0.49487	-0.86974
μ [Debye]			2.98647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.1180415	Eh
Dispersion correction	-0.00611008	Eh
Final Single Point Energy	-457.07625604	Eh
Nuclear Repulsion	293.2751735	Eh

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