/6H2O/6Agua-solo/acidity/water CONF8_orca

Title:	/6H2O/6Agua-solo/acidity/water CONF8_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498938
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 )

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF8_orca
O	-0.926336	-0.314132	-1.334844
H	0.753321	0.261656	1.662080
H	-1.416009	-0.577599	-2.117521
H	-0.374750	1.097854	-1.369382
H	0.255918	-1.216201	-0.988647
H	1.408548	1.309682	-0.282001
O	-2.210194	-0.415548	0.828160
H	-1.739720	-0.394017	-0.084729
O	0.123104	-0.087753	2.310177
H	-0.711268	-0.184415	1.809544
H	-2.406914	-1.343898	0.985141
H	1.869402	-0.136100	-0.108060
O	1.073808	-1.728332	-0.659820
H	0.836553	-1.986648	0.236073
O	0.064060	2.017261	-1.283455
H	-0.457347	2.467310	-0.612183
O	2.032742	0.763351	0.238170

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	0.960093
H2	O9	0.969170
H4	O15	1.022373
H5	O13	1.019485
H6	O17	0.979119
O7	H11	0.961860
O7	H8	1.027217
O9	H10	0.977831
H12	O17	0.977531
O13	H14	0.962103
O15	H16	0.961777

Solvation input


CPCM Dielectric	-0.12634278Eh
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	-457.22877387	Eh
Nuclear Repulsion	293.39932124	Eh
Electronic Energy	-750.62809510	Eh
One Electron Energy	-1226.19475328	Eh
Two Electron Energy	475.56665818	Eh
Potential Energy	-911.69322960	Eh
Kinetic Energy	454.46445573	Eh
Virial Ratio	2.00608258

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.90761	0.21022	-1.69739
y	-0.95188	0.12313	-0.82875
z	-0.88226	0.16901	-0.71325
μ [Debye]			5.13210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22877387	Eh
Dispersion correction	-0.00604296	Eh
Final Single Point Energy	-457.1869244	Eh
CPCM Dielectric	-0.12634278	Eh
Nuclear Repulsion	293.39932124	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF8_orca
O	-0.928674	-0.312970	-1.334431
H	0.753951	0.254989	1.653272
H	-1.418079	-0.576938	-2.117176
H	-0.374890	1.097977	-1.369859
H	0.257399	-1.211501	-0.987431
H	1.400083	1.310197	-0.269554
O	-2.209539	-0.417879	0.828840
H	-1.740384	-0.393182	-0.083563
O	0.122627	-0.076217	2.310402
H	-0.710068	-0.192114	1.810601
H	-2.400809	-1.347067	0.983693
H	1.865269	-0.135051	-0.101984
O	1.072142	-1.728695	-0.658878
H	0.831441	-1.990051	0.235218
O	0.067209	2.015206	-1.285932
H	-0.453668	2.469778	-0.617578
O	2.040909	0.765996	0.233068

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	0.960149
H2	O9	0.969581
H4	O15	1.021667
H5	O13	1.019433
H6	O17	0.979511
O7	H11	0.961225
O7	H8	1.026253
O9	H10	0.978067
H12	O17	0.977238
O13	H14	0.962108
O15	H16	0.961585

Solvation input


CPCM Dielectric	-0.12679134Eh
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	-457.22874541	Eh
Nuclear Repulsion	293.33885887	Eh
Electronic Energy	-750.56760428	Eh
One Electron Energy	-1226.04508054	Eh
Two Electron Energy	475.47747626	Eh
Potential Energy	-911.69662238	Eh
Kinetic Energy	454.46787696	Eh
Virial Ratio	2.00607495

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.92544	0.20893	-1.71652
y	-0.97710	0.12204	-0.85506
z	-0.86959	0.16877	-0.70082
μ [Debye]			5.18968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22874541	Eh
Dispersion correction	-0.0060456	Eh
Final Single Point Energy	-457.18694684	Eh
CPCM Dielectric	-0.12679134	Eh
Nuclear Repulsion	293.33885887	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF8_orca
O	-0.931267	-0.310511	-1.334637
H	0.754369	0.256793	1.657502
H	-1.419797	-0.574956	-2.117772
H	-0.373184	1.098857	-1.370474
H	0.253030	-1.211221	-0.983389
H	1.406956	1.310367	-0.277954
O	-2.209731	-0.422756	0.829735
H	-1.741517	-0.394507	-0.082496
O	0.120718	-0.078091	2.309907
H	-0.711095	-0.186670	1.807626
H	-2.394861	-1.353268	0.982701
H	1.869802	-0.133997	-0.103653
O	1.070003	-1.725927	-0.657155
H	0.829055	-1.993953	0.234951
O	0.069576	2.015211	-1.284769
H	-0.453362	2.471299	-0.619284
O	2.036230	0.765812	0.237872

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	0.960153
H2	O9	0.969171
H4	O15	1.021316
H5	O13	1.019213
H6	O17	0.979082
O7	H11	0.961002
O7	H8	1.025762
O9	H10	0.977747
H12	O17	0.976726
O13	H14	0.962157
O15	H16	0.961432

Solvation input


CPCM Dielectric	-0.12660031Eh
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	-457.22879263	Eh
Nuclear Repulsion	293.42707419	Eh
Electronic Energy	-750.65586681	Eh
One Electron Energy	-1226.24237637	Eh
Two Electron Energy	475.58650956	Eh
Potential Energy	-911.70304804	Eh
Kinetic Energy	454.47425541	Eh
Virial Ratio	2.00606093

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.90367	0.21076	-1.69291
y	-0.97304	0.12315	-0.84988
z	-0.88836	0.16921	-0.71915
μ [Debye]			5.15015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22879263	Eh
Dispersion correction	-0.006045	Eh
Final Single Point Energy	-457.18695623	Eh
CPCM Dielectric	-0.12660031	Eh
Nuclear Repulsion	293.42707419	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF8_orca
O	-0.931267	-0.310511	-1.334637
H	0.754369	0.256793	1.657502
H	-1.419797	-0.574956	-2.117772
H	-0.373184	1.098857	-1.370474
H	0.253030	-1.211221	-0.983389
H	1.406956	1.310367	-0.277954
O	-2.209731	-0.422756	0.829735
H	-1.741517	-0.394507	-0.082496
O	0.120718	-0.078091	2.309907
H	-0.711095	-0.186670	1.807626
H	-2.394861	-1.353268	0.982701
H	1.869802	-0.133997	-0.103653
O	1.070003	-1.725927	-0.657155
H	0.829055	-1.993953	0.234951
O	0.069576	2.015211	-1.284769
H	-0.453362	2.471299	-0.619284
O	2.036230	0.765812	0.237872

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	0.960153
H2	O9	0.969171
H4	O15	1.021316
H5	O13	1.019213
H6	O17	0.979082
O7	H11	0.961002
O7	H8	1.025762
O9	H10	0.977747
H12	O17	0.976726
O13	H14	0.962157
O15	H16	0.961432

Solvation input


CPCM Dielectric	-0.12659938Eh
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	-457.22876198	Eh
Nuclear Repulsion	293.42707419	Eh
Electronic Energy	-750.65583616	Eh
One Electron Energy	-1226.24042895	Eh
Two Electron Energy	475.58459279	Eh
Potential Energy	-911.70092444	Eh
Kinetic Energy	454.47216246	Eh
Virial Ratio	2.00606550

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.90367	0.21083	-1.69283
y	-0.97304	0.12333	-0.84971
z	-0.88836	0.16927	-0.71909
μ [Debye]			5.14975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22876198	Eh
Dispersion correction	-0.006045	Eh
Final Single Point Energy	-457.18692558	Eh
CPCM Dielectric	-0.12659938	Eh
Nuclear Repulsion	293.42707419	Eh

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