/6H2O/6Agua-solo/acidity/water CONF26_orca

Title:	/6H2O/6Agua-solo/acidity/water CONF26_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498880
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 CONF26_orca
O	-0.419924	-0.043720	-1.534846
H	0.431203	1.146870	-1.090928
H	-0.635240	-0.054858	-2.470615
H	-1.309972	0.499240	1.443066
H	0.343644	-1.259239	-1.062069
H	1.580051	-0.861465	0.582192
O	-2.379907	0.065293	0.054013
H	-2.546987	-0.851756	0.290506
O	1.003105	1.884981	-0.682502
H	0.428564	2.283956	-0.022073
H	-1.628592	0.015183	-0.638497
H	1.745822	0.654232	0.501955
O	0.880278	-2.015237	-0.629370
H	1.639089	-2.136579	-1.206923
O	-0.697380	0.700252	2.177658
H	0.164800	0.381203	1.866859
O	1.895612	-0.097155	1.108260

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	0.960286
H2	O9	1.019162
H4	O15	0.977395
H5	O13	1.023102
H6	O17	0.980049
O7	H11	1.023013
O7	H8	0.961677
O9	H10	0.962000
H12	O17	0.977049
O13	H14	0.961294
O15	H16	0.970434

Solvation input


CPCM Dielectric	-0.12713206Eh
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	-457.22908510	Eh
Nuclear Repulsion	293.08832644	Eh
Electronic Energy	-750.31741154	Eh
One Electron Energy	-1225.70774013	Eh
Two Electron Energy	475.39032858	Eh
Potential Energy	-911.69946728	Eh
Kinetic Energy	454.47038218	Eh
Virial Ratio	2.00607015

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.25560	0.14786	-0.10775
y	-0.91551	-0.03063	-0.94614
z	-2.27756	0.25291	-2.02465
μ [Debye]			5.68703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.2290851	Eh
Dispersion correction	-0.0059916	Eh
Final Single Point Energy	-457.18696176	Eh
CPCM Dielectric	-0.12713206	Eh
Nuclear Repulsion	293.08832644	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF26_orca
O	-0.420029	-0.047125	-1.533823
H	0.423727	1.149154	-1.089232
H	-0.638419	-0.058065	-2.468678
H	-1.311298	0.495774	1.447007
H	0.341427	-1.263797	-1.060148
H	1.582993	-0.861722	0.582398
O	-2.379297	0.064112	0.056892
H	-2.553393	-0.855736	0.275869
O	1.001854	1.882965	-0.682117
H	0.431695	2.283418	-0.018705
H	-1.628230	0.024911	-0.637133
H	1.747584	0.654011	0.503767
O	0.883432	-2.016923	-0.629475
H	1.641000	-2.134617	-1.209384
O	-0.694251	0.710889	2.174364
H	0.165046	0.382114	1.866894
O	1.900324	-0.098165	1.108194

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	0.960087
H2	O9	1.019045
H4	O15	0.977788
H5	O13	1.022960
H6	O17	0.979888
O7	H11	1.023381
O7	H8	0.961447
O9	H10	0.962060
H12	O17	0.976949
O13	H14	0.961278
O15	H16	0.970063

Solvation input


CPCM Dielectric	-0.12705748Eh
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	-457.22903523	Eh
Nuclear Repulsion	293.03891622	Eh
Electronic Energy	-750.26795145	Eh
One Electron Energy	-1225.61673777	Eh
Two Electron Energy	475.34878631	Eh
Potential Energy	-911.69873437	Eh
Kinetic Energy	454.46969914	Eh
Virial Ratio	2.00607155

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.28001	0.14724	-0.13277
y	-0.91870	-0.03123	-0.94993
z	-2.27952	0.25410	-2.02542
μ [Debye]			5.69631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22903523	Eh
Dispersion correction	-0.00598885	Eh
Final Single Point Energy	-457.18694806	Eh
CPCM Dielectric	-0.12705748	Eh
Nuclear Repulsion	293.03891622	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF26_orca
O	-0.420525	-0.046120	-1.533263
H	0.428455	1.147360	-1.089311
H	-0.641254	-0.056679	-2.467512
H	-1.308376	0.503544	1.441230
H	0.345074	-1.261704	-1.062166
H	1.586104	-0.862393	0.581774
O	-2.380017	0.064179	0.056163
H	-2.561764	-0.853559	0.276883
O	1.000668	1.884706	-0.680355
H	0.427243	2.279639	-0.016474
H	-1.628043	0.017621	-0.636228
H	1.750076	0.653250	0.502916
O	0.883121	-2.017044	-0.630806
H	1.641996	-2.136368	-1.208663
O	-0.696711	0.705836	2.176671
H	0.165790	0.387539	1.868066
O	1.902329	-0.098610	1.107763

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	0.960028
H2	O9	1.018996
H4	O15	0.977717
H5	O13	1.022793
H6	O17	0.979810
O7	H11	1.023249
O7	H8	0.961245
O9	H10	0.962043
H12	O17	0.976890
O13	H14	0.961274
O15	H16	0.969772

Solvation input


CPCM Dielectric	-0.12708730Eh
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	-457.22900064	Eh
Nuclear Repulsion	292.97133333	Eh
Electronic Energy	-750.20033397	Eh
One Electron Energy	-1225.47599176	Eh
Two Electron Energy	475.27565779	Eh
Potential Energy	-911.69958961	Eh
Kinetic Energy	454.47058897	Eh
Virial Ratio	2.00606951

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.27246	0.14787	-0.12460
y	-0.91202	-0.03089	-0.94292
z	-2.28461	0.25542	-2.02918
μ [Debye]			5.69624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22900064	Eh
Dispersion correction	-0.00598671	Eh
Final Single Point Energy	-457.18696053	Eh
CPCM Dielectric	-0.1270873	Eh
Nuclear Repulsion	292.97133333	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF26_orca
O	-0.420525	-0.046120	-1.533263
H	0.428455	1.147360	-1.089311
H	-0.641254	-0.056679	-2.467512
H	-1.308376	0.503544	1.441230
H	0.345074	-1.261704	-1.062166
H	1.586104	-0.862393	0.581774
O	-2.380017	0.064179	0.056163
H	-2.561764	-0.853559	0.276883
O	1.000668	1.884706	-0.680355
H	0.427243	2.279639	-0.016474
H	-1.628043	0.017621	-0.636228
H	1.750076	0.653250	0.502916
O	0.883121	-2.017044	-0.630806
H	1.641996	-2.136368	-1.208663
O	-0.696711	0.705836	2.176671
H	0.165790	0.387539	1.868066
O	1.902329	-0.098610	1.107763

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	0.960028
H2	O9	1.018996
H4	O15	0.977717
H5	O13	1.022793
H6	O17	0.979810
O7	H11	1.023249
O7	H8	0.961245
O9	H10	0.962043
H12	O17	0.976890
O13	H14	0.961274
O15	H16	0.969772

Solvation input


CPCM Dielectric	-0.12708796Eh
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	-457.22900254	Eh
Nuclear Repulsion	292.97133333	Eh
Electronic Energy	-750.20033587	Eh
One Electron Energy	-1225.47606697	Eh
Two Electron Energy	475.27573110	Eh
Potential Energy	-911.69960680	Eh
Kinetic Energy	454.47060426	Eh
Virial Ratio	2.00606948

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.27246	0.14802	-0.12444
y	-0.91202	-0.03101	-0.94303
z	-2.28461	0.25550	-2.02910
μ [Debye]			5.69616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22900254	Eh
Dispersion correction	-0.00598671	Eh
Final Single Point Energy	-457.18696243	Eh
CPCM Dielectric	-0.12708796	Eh
Nuclear Repulsion	292.97133333	Eh

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