/6H2O/6Agua-solo/acidity/water CONF54_orca

Title:	/6H2O/6Agua-solo/acidity/water CONF54_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498926
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 CONF54_orca
O	1.284887	0.653295	0.363021
H	1.561930	0.961857	1.908086
H	2.036493	0.132692	0.065368
H	0.781248	1.463290	-0.846057
H	0.233537	-0.285141	0.591303
H	-1.153049	0.935731	-1.620038
O	-0.971166	-3.020593	-0.963431
H	-0.824589	-2.341566	-0.276233
O	1.687436	1.104740	2.890798
H	1.268827	0.337831	3.288427
H	-1.275471	-2.510550	-1.717610
H	-1.608188	-0.129494	-0.638394
O	-0.576212	-0.941612	0.731465
H	-0.910089	-0.786189	1.617814
O	0.386180	1.950552	-1.647574
H	0.063028	2.782335	-1.290600
O	-1.908062	0.347091	-1.430915

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	0.961528
H2	O9	1.000945
H4	O15	1.017808
H5	O13	1.051805
H6	O17	0.975863
O7	H8	0.977141
O7	H11	0.959964
O9	H10	0.959944
H12	O17	0.972187
O13	H14	0.959815
O15	H16	0.961104

Solvation input


CPCM Dielectric	-0.12983618Eh
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	-457.21742523	Eh
Nuclear Repulsion	274.02793899	Eh
Electronic Energy	-731.24536423	Eh
One Electron Energy	-1187.10397268	Eh
Two Electron Energy	455.85860845	Eh
Potential Energy	-911.72306800	Eh
Kinetic Energy	454.50564277	Eh
Virial Ratio	2.00596644

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.29524	-0.32868	-0.03344
y	0.32720	-0.21476	0.11243
z	0.99639	-0.15553	0.84086
μ [Debye]			2.15799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.21742523	Eh
Dispersion correction	-0.0052274	Eh
Final Single Point Energy	-457.17977727	Eh
CPCM Dielectric	-0.12983618	Eh
Nuclear Repulsion	274.02793899	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF54_orca
O	1.285765	0.654027	0.362843
H	1.556462	0.967090	1.908701
H	2.037271	0.132109	0.067121
H	0.785573	1.460284	-0.852879
H	0.232515	-0.282284	0.592573
H	-1.155915	0.939707	-1.617871
O	-0.984375	-3.024508	-0.959022
H	-0.808752	-2.340443	-0.282266
O	1.690380	1.102845	2.891267
H	1.265919	0.338502	3.287738
H	-1.277883	-2.513955	-1.717821
H	-1.609673	-0.127767	-0.637882
O	-0.577383	-0.938609	0.729839
H	-0.907381	-0.791578	1.620445
O	0.386452	1.952959	-1.648567
H	0.064334	2.782214	-1.284416
O	-1.906567	0.343689	-1.434358

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	0.961567
H2	O9	1.000899
H4	O15	1.017421
H5	O13	1.051446
H6	O17	0.975906
O7	H8	0.978155
O7	H11	0.960514
O9	H10	0.959988
H12	O17	0.972004
O13	H14	0.961091
O15	H16	0.961265

Solvation input


CPCM Dielectric	-0.12982905Eh
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	-457.21747713	Eh
Nuclear Repulsion	273.92520297	Eh
Electronic Energy	-731.14268010	Eh
One Electron Energy	-1186.89681724	Eh
Two Electron Energy	455.75413713	Eh
Potential Energy	-911.71826483	Eh
Kinetic Energy	454.50078770	Eh
Virial Ratio	2.00597730

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.31617	-0.33080	-0.01463
y	0.33451	-0.21562	0.11890
z	0.99964	-0.15554	0.84410
μ [Debye]			2.16702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.21747713	Eh
Dispersion correction	-0.00522552	Eh
Final Single Point Energy	-457.17983152	Eh
CPCM Dielectric	-0.12982905	Eh
Nuclear Repulsion	273.92520297	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF54_orca
O	1.287383	0.654310	0.362944
H	1.564023	0.960385	1.909095
H	2.038256	0.132261	0.065893
H	0.784965	1.463551	-0.852050
H	0.233563	-0.282186	0.590423
H	-1.153443	0.936769	-1.620372
O	-0.975450	-3.025195	-0.960415
H	-0.820110	-2.338680	-0.281849
O	1.681971	1.107637	2.891806
H	1.264606	0.340188	3.289755
H	-1.284356	-2.520880	-1.717541
H	-1.610010	-0.128860	-0.639494
O	-0.577346	-0.936539	0.728558
H	-0.900652	-0.795923	1.623510
O	0.388114	1.955389	-1.648556
H	0.063742	2.783825	-1.284411
O	-1.908513	0.348209	-1.431864

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	0.961553
H2	O9	1.000658
H4	O15	1.016768
H5	O13	1.051110
H6	O17	0.975740
O7	H8	0.977694
O7	H11	0.960727
O9	H10	0.959966
H12	O17	0.971879
O13	H14	0.961893
O15	H16	0.961314

Solvation input


CPCM Dielectric	-0.12995472Eh
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	-457.21746225	Eh
Nuclear Repulsion	273.88467481	Eh
Electronic Energy	-731.10213706	Eh
One Electron Energy	-1186.82271465	Eh
Two Electron Energy	455.72057759	Eh
Potential Energy	-911.71880338	Eh
Kinetic Energy	454.50134114	Eh
Virial Ratio	2.00597605

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.31168	-0.33322	-0.02154
y	0.30258	-0.21576	0.08682
z	0.99851	-0.15789	0.84062
μ [Debye]			2.14875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.21746225	Eh
Dispersion correction	-0.00522246	Eh
Final Single Point Energy	-457.17984582	Eh
CPCM Dielectric	-0.12995472	Eh
Nuclear Repulsion	273.88467481	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF54_orca
O	1.287383	0.654310	0.362944
H	1.564023	0.960385	1.909095
H	2.038256	0.132261	0.065893
H	0.784965	1.463551	-0.852050
H	0.233563	-0.282186	0.590423
H	-1.153443	0.936769	-1.620372
O	-0.975450	-3.025195	-0.960415
H	-0.820110	-2.338680	-0.281849
O	1.681971	1.107637	2.891806
H	1.264606	0.340188	3.289755
H	-1.284356	-2.520880	-1.717541
H	-1.610010	-0.128860	-0.639494
O	-0.577346	-0.936539	0.728558
H	-0.900652	-0.795923	1.623510
O	0.388114	1.955389	-1.648556
H	0.063742	2.783825	-1.284411
O	-1.908513	0.348209	-1.431864

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	0.961553
H2	O9	1.000658
H4	O15	1.016768
H5	O13	1.051110
H6	O17	0.975740
O7	H8	0.977694
O7	H11	0.960727
O9	H10	0.959966
H12	O17	0.971879
O13	H14	0.961893
O15	H16	0.961314

Solvation input


CPCM Dielectric	-0.12995400Eh
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	-457.21745130	Eh
Nuclear Repulsion	273.88467481	Eh
Electronic Energy	-731.10212611	Eh
One Electron Energy	-1186.82198491	Eh
Two Electron Energy	455.71985879	Eh
Potential Energy	-911.71812653	Eh
Kinetic Energy	454.50067523	Eh
Virial Ratio	2.00597750

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.31168	-0.33324	-0.02157
y	0.30258	-0.21558	0.08700
z	0.99851	-0.15790	0.84061
μ [Debye]			2.14877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.2174513	Eh
Dispersion correction	-0.00522246	Eh
Final Single Point Energy	-457.17983487	Eh
CPCM Dielectric	-0.129954	Eh
Nuclear Repulsion	273.88467481	Eh

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