/6H2O/6Agua-solo/acidity/water CONF28_orca

Title:	/6H2O/6Agua-solo/acidity/water CONF28_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498884
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 )

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF28_orca
O	0.734467	-0.153290	-0.517352
H	1.673702	-0.776105	0.748890
H	1.180587	-0.449223	-1.317712
H	-0.412816	0.851084	-1.000608
H	-0.254703	-1.370244	-0.144526
H	1.590197	1.247302	-0.111537
O	-3.053457	-0.331991	-0.197384
H	-2.396837	-1.030767	-0.025921
O	2.225287	-1.095481	1.506162
H	2.713181	-0.312408	1.771868
H	-2.507797	0.373840	-0.587363
H	1.445975	2.525915	0.727460
O	-0.887025	-2.104700	0.120481
H	-0.732340	-2.214720	1.064583
O	-1.156295	1.479632	-1.255962
H	-1.116324	2.169565	-0.585927
O	2.066116	2.077243	0.149778

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	0.962900
H2	O9	0.989802
H4	O15	1.006499
H5	O13	1.004732
H6	O17	0.991759
O7	H11	0.973666
O7	H8	0.974083
O9	H10	0.960127
H12	O17	0.958957
O13	H14	0.962996
O15	H16	0.962576

Solvation input


CPCM Dielectric	-0.13176796Eh
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	-457.22129362	Eh
Nuclear Repulsion	276.87192402	Eh
Electronic Energy	-734.09321764	Eh
One Electron Energy	-1192.69562958	Eh
Two Electron Energy	458.60241194	Eh
Potential Energy	-911.70140100	Eh
Kinetic Energy	454.48010739	Eh
Virial Ratio	2.00603148

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.10303	-0.17779	0.92524
y	1.05023	0.02561	1.07584
z	0.75230	0.08873	0.84102
μ [Debye]			4.19267

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22129362	Eh
Dispersion correction	-0.00544955	Eh
Final Single Point Energy	-457.18301275	Eh
CPCM Dielectric	-0.13176796	Eh
Nuclear Repulsion	276.87192402	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF28_orca
O	0.735437	-0.153147	-0.512413
H	1.675964	-0.777647	0.745634
H	1.180569	-0.448798	-1.313034
H	-0.415503	0.845890	-0.998610
H	-0.253526	-1.369247	-0.143345
H	1.585539	1.249252	-0.113396
O	-3.051928	-0.330432	-0.193696
H	-2.397180	-1.031799	-0.027244
O	2.234477	-1.098309	1.497012
H	2.707644	-0.310311	1.775450
H	-2.506281	0.373386	-0.587316
H	1.442168	2.527058	0.727254
O	-0.886566	-2.103755	0.119378
H	-0.738345	-2.211515	1.063407
O	-1.154348	1.479045	-1.256487
H	-1.110334	2.170746	-0.589690
O	2.064130	2.075233	0.152008

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	0.962573
H2	O9	0.989611
H4	O15	1.006617
H5	O13	1.004622
H6	O17	0.990825
O7	H11	0.973667
O7	H8	0.973816
O9	H10	0.960393
H12	O17	0.960151
O13	H14	0.961651
O15	H16	0.961772

Solvation input


CPCM Dielectric	-0.13176324Eh
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	-457.22134912	Eh
Nuclear Repulsion	276.99962243	Eh
Electronic Energy	-734.22097155	Eh
One Electron Energy	-1192.94587093	Eh
Two Electron Energy	458.72489938	Eh
Potential Energy	-911.70885473	Eh
Kinetic Energy	454.48750561	Eh
Virial Ratio	2.00601522

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.07420	-0.17949	0.89471
y	1.05684	0.02638	1.08322
z	0.75209	0.08526	0.83735
μ [Debye]			4.15724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22134912	Eh
Dispersion correction	-0.00545395	Eh
Final Single Point Energy	-457.18302343	Eh
CPCM Dielectric	-0.13176324	Eh
Nuclear Repulsion	276.99962243	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF28_orca
O	0.735437	-0.153147	-0.512413
H	1.675964	-0.777647	0.745634
H	1.180569	-0.448798	-1.313034
H	-0.415503	0.845890	-0.998610
H	-0.253526	-1.369247	-0.143345
H	1.585539	1.249252	-0.113396
O	-3.051928	-0.330432	-0.193696
H	-2.397180	-1.031799	-0.027244
O	2.234477	-1.098309	1.497012
H	2.707644	-0.310311	1.775450
H	-2.506281	0.373386	-0.587316
H	1.442168	2.527058	0.727254
O	-0.886566	-2.103755	0.119378
H	-0.738345	-2.211515	1.063407
O	-1.154348	1.479045	-1.256487
H	-1.110334	2.170746	-0.589690
O	2.064130	2.075233	0.152008

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	0.962573
H2	O9	0.989611
H4	O15	1.006617
H5	O13	1.004622
H6	O17	0.990825
O7	H11	0.973667
O7	H8	0.973816
O9	H10	0.960393
H12	O17	0.960151
O13	H14	0.961651
O15	H16	0.961772

Solvation input


CPCM Dielectric	-0.13176386Eh
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	-457.22133582	Eh
Nuclear Repulsion	276.99962243	Eh
Electronic Energy	-734.22095825	Eh
One Electron Energy	-1192.94495512	Eh
Two Electron Energy	458.72399688	Eh
Potential Energy	-911.70796498	Eh
Kinetic Energy	454.48662916	Eh
Virial Ratio	2.00601713

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.07420	-0.17940	0.89480
y	1.05684	0.02623	1.08308
z	0.75209	0.08519	0.83729
μ [Debye]			4.15704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22133582	Eh
Dispersion correction	-0.00545395	Eh
Final Single Point Energy	-457.18301013	Eh
CPCM Dielectric	-0.13176386	Eh
Nuclear Repulsion	276.99962243	Eh

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