/6H2O/6Agua-solo/acidity/water CONF22_orca

Title:	/6H2O/6Agua-solo/acidity/water CONF22_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498872
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 )

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF22_orca
O	-0.016090	-0.149869	-1.009742
H	0.138304	2.011151	1.433290
H	0.070777	0.022281	-1.952538
H	-0.663639	1.213073	-0.425659
H	0.388356	-1.783217	-0.914673
H	1.403177	0.090880	-0.320540
O	-2.473501	-1.093035	-0.547851
H	-1.571179	-0.739157	-0.758690
O	0.875088	1.834932	2.042896
H	1.467291	1.286943	1.497397
H	-2.507545	-1.063940	0.413398
H	2.413454	-0.616078	0.620447
O	0.586921	-2.750813	-0.846966
H	-0.227845	-3.123004	-0.505083
O	-1.077682	2.029266	-0.014751
H	-1.912906	1.708103	0.337508
O	2.264734	0.226186	0.181136

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	0.962313
H2	O9	0.972380
H4	O15	1.003219
H5	O13	0.990078
H6	O17	1.006115
O7	H8	0.991901
O7	H11	0.962292
O9	H10	0.973943
H12	O17	0.961520
O13	H14	0.958777
O15	H16	0.961681

Solvation input


CPCM Dielectric	-0.13023636Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-457.22128142	Eh
Nuclear Repulsion	278.92133871	Eh
Electronic Energy	-736.14262013	Eh
One Electron Energy	-1196.81569512	Eh
Two Electron Energy	460.67307499	Eh
Potential Energy	-911.70820211	Eh
Kinetic Energy	454.48692069	Eh
Virial Ratio	2.00601637

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.08731	0.02016	-1.06715
y	-0.98319	0.09011	-0.89308
z	-0.18244	0.19078	0.00834
μ [Debye]			3.53709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22128142	Eh
Dispersion correction	-0.00551254	Eh
Final Single Point Energy	-457.1829457	Eh
CPCM Dielectric	-0.13023636	Eh
Nuclear Repulsion	278.92133871	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF22_orca
O	-0.015458	-0.146312	-1.009367
H	0.131731	1.999717	1.437694
H	0.071960	0.026855	-1.951821
H	-0.665334	1.213389	-0.424513
H	0.384143	-1.782875	-0.925916
H	1.404491	0.090408	-0.320237
O	-2.475183	-1.083296	-0.550020
H	-1.560462	-0.760831	-0.759703
O	0.886598	1.854394	2.034678
H	1.462642	1.277893	1.500490
H	-2.508314	-1.061764	0.409910
H	2.415446	-0.615834	0.620043
O	0.587321	-2.748350	-0.835020
H	-0.234153	-3.120521	-0.505509
O	-1.080067	2.028496	-0.011963
H	-1.914495	1.706098	0.340436
O	2.266822	0.226223	0.180355

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	0.962210
H2	O9	0.973310
H4	O15	1.003295
H5	O13	0.990800
H6	O17	1.006307
O7	H8	0.992303
O7	H11	0.960743
O9	H10	0.974442
H12	O17	0.961496
O13	H14	0.960161
O15	H16	0.961455

Solvation input


CPCM Dielectric	-0.13050314Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-457.22127054	Eh
Nuclear Repulsion	278.90306401	Eh
Electronic Energy	-736.12433455	Eh
One Electron Energy	-1196.77466869	Eh
Two Electron Energy	460.65033414	Eh
Potential Energy	-911.70610812	Eh
Kinetic Energy	454.48483758	Eh
Virial Ratio	2.00602096

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.11248	0.02042	-1.09206
y	-1.06530	0.08729	-0.97801
z	-0.19185	0.18905	-0.00280
μ [Debye]			3.72623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22127054	Eh
Dispersion correction	-0.00551364	Eh
Final Single Point Energy	-457.18292362	Eh
CPCM Dielectric	-0.13050314	Eh
Nuclear Repulsion	278.90306401	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF22_orca
O	-0.014537	-0.145810	-1.010595
H	0.135399	2.005969	1.434503
H	0.073410	0.026838	-1.953060
H	-0.666144	1.212348	-0.424246
H	0.386005	-1.781355	-0.916592
H	1.405045	0.090270	-0.320217
O	-2.468797	-1.094499	-0.551389
H	-1.562352	-0.750092	-0.758431
O	0.881368	1.844254	2.037257
H	1.467359	1.286177	1.495780
H	-2.511916	-1.059509	0.407378
H	2.415129	-0.616979	0.620284
O	0.583008	-2.749104	-0.840844
H	-0.236208	-3.119713	-0.503463
O	-1.081307	2.026524	-0.009962
H	-1.915243	1.703141	0.342533
O	2.267488	0.225244	0.180618

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	0.962176
H2	O9	0.972591
H4	O15	1.003431
H5	O13	0.990498
H6	O17	1.006410
O7	H8	0.991527
O7	H11	0.960374
O9	H10	0.973670
H12	O17	0.961480
O13	H14	0.960360
O15	H16	0.961394

Solvation input


CPCM Dielectric	-0.13036130Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-457.22133631	Eh
Nuclear Repulsion	278.98062793	Eh
Electronic Energy	-736.20196424	Eh
One Electron Energy	-1196.93188674	Eh
Two Electron Energy	460.72992251	Eh
Potential Energy	-911.70838447	Eh
Kinetic Energy	454.48704817	Eh
Virial Ratio	2.00601621

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.10577	0.02011	-1.08566
y	-1.00685	0.08900	-0.91785
z	-0.18332	0.19017	0.00685
μ [Debye]			3.61361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22133631	Eh
Dispersion correction	-0.00551518	Eh
Final Single Point Energy	-457.18297152	Eh
CPCM Dielectric	-0.1303613	Eh
Nuclear Repulsion	278.98062793	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF22_orca
O	-0.012574	-0.144067	-1.011024
H	0.135543	2.004882	1.433600
H	0.076156	0.030120	-1.953138
H	-0.667494	1.210092	-0.421375
H	0.384530	-1.780642	-0.917620
H	1.406763	0.090757	-0.320332
O	-2.464008	-1.100670	-0.556038
H	-1.559706	-0.749013	-0.760212
O	0.886000	1.850690	2.033194
H	1.469654	1.288039	1.493791
H	-2.516507	-1.055803	0.401934
H	2.415636	-0.618578	0.619961
O	0.580286	-2.748011	-0.833448
H	-0.243103	-3.116003	-0.503159
O	-1.085188	2.022143	-0.004814
H	-1.917896	1.695769	0.347808
O	2.269615	0.224005	0.180397

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	0.962181
H2	O9	0.972869
H4	O15	1.003702
H5	O13	0.990559
H6	O17	1.006478
O7	H8	0.991520
O7	H11	0.960458
O9	H10	0.973747
H12	O17	0.961501
O13	H14	0.960457
O15	H16	0.961387

Solvation input


CPCM Dielectric	-0.13041129Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-457.22138126	Eh
Nuclear Repulsion	279.03466589	Eh
Electronic Energy	-736.25604715	Eh
One Electron Energy	-1197.04105868	Eh
Two Electron Energy	460.78501153	Eh
Potential Energy	-911.70785530	Eh
Kinetic Energy	454.48647404	Eh
Virial Ratio	2.00601758

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.12222	0.01836	-1.10386
y	-1.00085	0.08774	-0.91311
z	-0.19092	0.18957	-0.00134
μ [Debye]			3.64134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22138126	Eh
Dispersion correction	-0.00551771	Eh
Final Single Point Energy	-457.18297909	Eh
CPCM Dielectric	-0.13041129	Eh
Nuclear Repulsion	279.03466589	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF22_orca
O	-0.012574	-0.144067	-1.011024
H	0.135543	2.004882	1.433600
H	0.076156	0.030120	-1.953138
H	-0.667494	1.210092	-0.421375
H	0.384530	-1.780642	-0.917620
H	1.406763	0.090757	-0.320332
O	-2.464008	-1.100670	-0.556038
H	-1.559706	-0.749013	-0.760212
O	0.886000	1.850690	2.033194
H	1.469654	1.288039	1.493791
H	-2.516507	-1.055803	0.401934
H	2.415636	-0.618578	0.619961
O	0.580286	-2.748011	-0.833448
H	-0.243103	-3.116003	-0.503159
O	-1.085188	2.022143	-0.004814
H	-1.917896	1.695769	0.347808
O	2.269615	0.224005	0.180397

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	0.962181
H2	O9	0.972869
H4	O15	1.003702
H5	O13	0.990559
H6	O17	1.006478
O7	H8	0.991520
O7	H11	0.960458
O9	H10	0.973747
H12	O17	0.961501
O13	H14	0.960457
O15	H16	0.961387

Solvation input


CPCM Dielectric	-0.13041117Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-457.22137939	Eh
Nuclear Repulsion	279.03466589	Eh
Electronic Energy	-736.25604528	Eh
One Electron Energy	-1197.04091365	Eh
Two Electron Energy	460.78486837	Eh
Potential Energy	-911.70773203	Eh
Kinetic Energy	454.48635264	Eh
Virial Ratio	2.00601784

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.12222	0.01844	-1.10378
y	-1.00085	0.08772	-0.91313
z	-0.19092	0.18959	-0.00133
μ [Debye]			3.64119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22137939	Eh
Dispersion correction	-0.00551771	Eh
Final Single Point Energy	-457.18297721	Eh
CPCM Dielectric	-0.13041117	Eh
Nuclear Repulsion	279.03466589	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License