/6H2O/6Agua-solo/acidity/water CONF10_orca

Title:	/6H2O/6Agua-solo/acidity/water CONF10_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498854
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 CONF10_orca
O	-0.987209	-0.337069	-1.283922
H	-0.749536	0.183558	1.842726
H	-1.562919	-0.493133	-2.036230
H	-0.389687	1.080136	-1.150412
H	0.183219	-1.284058	-1.187496
H	1.532643	1.036179	-0.216069
O	-2.011467	-0.765285	0.982098
H	-1.711341	-1.652815	1.204021
O	-0.023477	0.685355	2.266492
H	0.731957	0.544740	1.672663
H	-1.653537	-0.605056	0.034364
H	1.801095	-0.462930	-0.124773
O	1.024599	-1.846060	-1.027822
H	1.515594	-1.787885	-1.852207
O	0.061096	1.967317	-0.949697
H	-0.270605	2.197094	-0.074748
O	2.096038	0.391256	0.252384

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	0.960086
H2	O9	0.979050
H4	O15	1.015176
H5	O13	1.024335
H6	O17	0.976109
O7	H8	0.962827
O7	H11	1.025664
O9	H10	0.971126
H12	O17	0.979220
O13	H14	0.961286
O15	H16	0.963514

Solvation input


CPCM Dielectric	-0.12553253Eh
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	-457.22892965	Eh
Nuclear Repulsion	293.26995783	Eh
Electronic Energy	-750.49888748	Eh
One Electron Energy	-1226.02056159	Eh
Two Electron Energy	475.52167411	Eh
Potential Energy	-911.68417488	Eh
Kinetic Energy	454.45524523	Eh
Virial Ratio	2.00610332

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.72734	0.25027	-0.47708
y	-1.19247	0.03124	-1.16123
z	-1.95539	0.19586	-1.75953
μ [Debye]			5.49406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22892965	Eh
Dispersion correction	-0.00601866	Eh
Final Single Point Energy	-457.18690651	Eh
CPCM Dielectric	-0.12553253	Eh
Nuclear Repulsion	293.26995783	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF10_orca
O	-0.987692	-0.338359	-1.285844
H	-0.750341	0.191859	1.837539
H	-1.563073	-0.494781	-2.038266
H	-0.401643	1.081326	-1.146107
H	0.185434	-1.283505	-1.188610
H	1.534341	1.035443	-0.215693
O	-2.010949	-0.763297	0.982319
H	-1.715644	-1.651360	1.203364
O	-0.016500	0.668768	2.276438
H	0.732589	0.547650	1.672109
H	-1.653110	-0.604939	0.034756
H	1.805064	-0.463097	-0.127579
O	1.025717	-1.845293	-1.026205
H	1.518042	-1.788600	-1.849973
O	0.061438	1.963748	-0.951273
H	-0.271641	2.205359	-0.081265
O	2.094433	0.390419	0.255659

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	0.960036
H2	O9	0.979080
H4	O15	1.015418
H5	O13	1.023746
H6	O17	0.975670
O7	H8	0.961625
O7	H11	1.025184
O9	H10	0.970061
H12	O17	0.979334
O13	H14	0.961349
O15	H16	0.962409

Solvation input


CPCM Dielectric	-0.12573481Eh
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	-457.22886649	Eh
Nuclear Repulsion	293.24556350	Eh
Electronic Energy	-750.47442999	Eh
One Electron Energy	-1225.97642704	Eh
Two Electron Energy	475.50199704	Eh
Potential Energy	-911.69143175	Eh
Kinetic Energy	454.46256526	Eh
Virial Ratio	2.00608697

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.74369	0.25258	-0.49111
y	-1.14599	0.02884	-1.11715
z	-1.98291	0.19408	-1.78884
μ [Debye]			5.50412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22886649	Eh
Dispersion correction	-0.00601417	Eh
Final Single Point Energy	-457.18689174	Eh
CPCM Dielectric	-0.12573481	Eh
Nuclear Repulsion	293.2455635	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF10_orca
O	-0.988079	-0.337982	-1.286645
H	-0.745127	0.181243	1.844889
H	-1.563366	-0.494497	-2.039103
H	-0.398504	1.079410	-1.148726
H	0.186354	-1.283632	-1.187909
H	1.533292	1.035719	-0.215107
O	-2.011839	-0.759506	0.982445
H	-1.721580	-1.648822	1.202946
O	-0.014777	0.671302	2.273104
H	0.735505	0.542616	1.673302
H	-1.653793	-0.603199	0.035136
H	1.804588	-0.462560	-0.125630
O	1.027280	-1.843729	-1.025239
H	1.519038	-1.787472	-1.849403
O	0.059898	1.964353	-0.952963
H	-0.277213	2.206388	-0.085284
O	2.094788	0.391710	0.255538

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	0.960023
H2	O9	0.978232
H4	O15	1.015667
H5	O13	1.023390
H6	O17	0.975465
O7	H8	0.961121
O7	H11	1.024706
O9	H10	0.969147
H12	O17	0.979430
O13	H14	0.961372
O15	H16	0.961817

Solvation input


CPCM Dielectric	-0.12574530Eh
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	-457.22887954	Eh
Nuclear Repulsion	293.26482964	Eh
Electronic Energy	-750.49370918	Eh
One Electron Energy	-1226.02271771	Eh
Two Electron Energy	475.52900854	Eh
Potential Energy	-911.69956402	Eh
Kinetic Energy	454.47068449	Eh
Virial Ratio	2.00606903

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.74565	0.25360	-0.49205
y	-1.17018	0.02561	-1.14457
z	-1.97137	0.19556	-1.77581
μ [Debye]			5.51381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22887954	Eh
Dispersion correction	-0.00601279	Eh
Final Single Point Energy	-457.18691132	Eh
CPCM Dielectric	-0.1257453	Eh
Nuclear Repulsion	293.26482964	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF10_orca
O	-0.988079	-0.337982	-1.286645
H	-0.745127	0.181243	1.844889
H	-1.563366	-0.494497	-2.039103
H	-0.398504	1.079410	-1.148726
H	0.186354	-1.283632	-1.187909
H	1.533292	1.035719	-0.215107
O	-2.011839	-0.759506	0.982445
H	-1.721580	-1.648822	1.202946
O	-0.014777	0.671302	2.273104
H	0.735505	0.542616	1.673302
H	-1.653793	-0.603199	0.035136
H	1.804588	-0.462560	-0.125630
O	1.027280	-1.843729	-1.025239
H	1.519038	-1.787472	-1.849403
O	0.059898	1.964353	-0.952963
H	-0.277213	2.206388	-0.085284
O	2.094788	0.391710	0.255538

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	0.960023
H2	O9	0.978232
H4	O15	1.015667
H5	O13	1.023390
H6	O17	0.975465
O7	H8	0.961121
O7	H11	1.024706
O9	H10	0.969147
H12	O17	0.979430
O13	H14	0.961372
O15	H16	0.961817

Solvation input


CPCM Dielectric	-0.12574509Eh
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	-457.22884882	Eh
Nuclear Repulsion	293.26482964	Eh
Electronic Energy	-750.49367846	Eh
One Electron Energy	-1226.02092556	Eh
Two Electron Energy	475.52724711	Eh
Potential Energy	-911.69747534	Eh
Kinetic Energy	454.46862653	Eh
Virial Ratio	2.00607352

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.74565	0.25359	-0.49206
y	-1.17018	0.02555	-1.14463
z	-1.97137	0.19569	-1.77568
μ [Debye]			5.51363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22884882	Eh
Dispersion correction	-0.00601279	Eh
Final Single Point Energy	-457.18688059	Eh
CPCM Dielectric	-0.12574509	Eh
Nuclear Repulsion	293.26482964	Eh

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