/6H2O/6Agua-solo/water CONF34_orca

Title:	/6H2O/6Agua-solo/water CONF34_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498765
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12O6
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]

18
/6H2O/6Agua-solo/water CONF34_orca
O	0.071588	-1.982765	0.223531
H	0.504897	-1.629152	-0.576564
H	0.420192	-1.427097	0.953796
H	-1.292064	0.673993	-0.861270
H	0.761999	-1.129357	-2.826024
H	-2.435134	-0.209685	0.737605
O	0.762146	2.098927	1.004513
H	0.256091	1.879947	0.193151
O	1.022733	-0.327986	2.205988
H	0.941648	0.558233	1.783222
H	0.140336	2.583334	1.559898
H	1.968024	-0.508821	2.216668
O	1.151223	-0.686378	-2.063925
H	0.557184	0.070028	-1.889028
O	-0.610383	1.292246	-1.220337
H	-1.080006	1.910434	-1.789331
O	-2.229229	-0.573689	-0.129102
H	-1.457947	-1.168185	0.029451

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.981620
O1	H2	0.976192
H4	O15	0.987854
H5	O13	0.963598
H6	O17	0.962329
O7	H8	0.980996
O7	H11	0.964236
O9	H10	0.985236
O9	H12	0.962492
O13	H14	0.977559
O15	H16	0.962526
O17	H18	0.986631

Solvation input


CPCM Dielectric	-0.05926798Eh
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	-457.71808245	Eh
Nuclear Repulsion	296.34301962	Eh
Electronic Energy	-754.06110207	Eh
One Electron Energy	-1221.01826779	Eh
Two Electron Energy	466.95716571	Eh
Potential Energy	-912.57357693	Eh
Kinetic Energy	454.85549448	Eh
Virial Ratio	2.00629340

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.87476	-0.09310	-0.96785
y	1.63389	0.31215	1.94605
z	-0.42431	-0.11828	-0.54259
μ [Debye]			5.69399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71808245	Eh
Dispersion correction	-0.00586877	Eh
Final Single Point Energy	-457.67637314	Eh
CPCM Dielectric	-0.05926798	Eh
Nuclear Repulsion	296.34301962	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF34_orca
O	0.068736	-1.980685	0.221607
H	0.508775	-1.629366	-0.575404
H	0.422759	-1.430241	0.953257
H	-1.286416	0.678562	-0.854375
H	0.748241	-1.135100	-2.818487
H	-2.435402	-0.215266	0.737690
O	0.757312	2.099569	1.007727
H	0.255356	1.883876	0.193769
O	1.024592	-0.330273	2.203662
H	0.939524	0.556797	1.785354
H	0.133255	2.581942	1.558722
H	1.970563	-0.503948	2.214968
O	1.148958	-0.689476	-2.066057
H	0.560814	0.069952	-1.890600
O	-0.605492	1.293249	-1.221068
H	-1.076985	1.909866	-1.790005
O	-2.224616	-0.568083	-0.132704
H	-1.456651	-1.167325	0.024169

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.981648
O1	H2	0.975851
H4	O15	0.987908
H5	O13	0.961928
H6	O17	0.962547
O7	H8	0.980312
O7	H11	0.962147
O9	H10	0.984435
O9	H12	0.961848
O13	H14	0.976437
O15	H16	0.962399
O17	H18	0.986646

Solvation input


CPCM Dielectric	-0.05893964Eh
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	-457.71812320	Eh
Nuclear Repulsion	296.51520928	Eh
Electronic Energy	-754.23333247	Eh
One Electron Energy	-1221.36176921	Eh
Two Electron Energy	467.12843674	Eh
Potential Energy	-912.59212155	Eh
Kinetic Energy	454.87399836	Eh
Virial Ratio	2.00625256

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.87826	-0.09281	-0.97107
y	1.62406	0.30687	1.93093
z	-0.40559	-0.11599	-0.52158
μ [Debye]			5.65143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.7181232	Eh
Dispersion correction	-0.00587286	Eh
Final Single Point Energy	-457.67638635	Eh
CPCM Dielectric	-0.05893964	Eh
Nuclear Repulsion	296.51520928	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF34_orca
O	0.068736	-1.980685	0.221607
H	0.508775	-1.629366	-0.575404
H	0.422759	-1.430241	0.953257
H	-1.286416	0.678562	-0.854375
H	0.748241	-1.135100	-2.818487
H	-2.435402	-0.215266	0.737690
O	0.757312	2.099569	1.007727
H	0.255356	1.883876	0.193769
O	1.024592	-0.330273	2.203662
H	0.939524	0.556797	1.785354
H	0.133255	2.581942	1.558722
H	1.970563	-0.503948	2.214968
O	1.148958	-0.689476	-2.066057
H	0.560814	0.069952	-1.890600
O	-0.605492	1.293249	-1.221068
H	-1.076985	1.909866	-1.790005
O	-2.224616	-0.568083	-0.132704
H	-1.456651	-1.167325	0.024169

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.981648
O1	H2	0.975851
H4	O15	0.987908
H5	O13	0.961928
H6	O17	0.962547
O7	H8	0.980312
O7	H11	0.962147
O9	H10	0.984435
O9	H12	0.961848
O13	H14	0.976437
O15	H16	0.962399
O17	H18	0.986646

Solvation input


CPCM Dielectric	-0.05893913Eh
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	-457.71806492	Eh
Nuclear Repulsion	296.51520928	Eh
Electronic Energy	-754.23327419	Eh
One Electron Energy	-1221.35831705	Eh
Two Electron Energy	467.12504286	Eh
Potential Energy	-912.58832321	Eh
Kinetic Energy	454.87025829	Eh
Virial Ratio	2.00626070

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.87826	-0.09272	-0.97098
y	1.62406	0.30687	1.93093
z	-0.40559	-0.11608	-0.52167
μ [Debye]			5.65140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71806492	Eh
Dispersion correction	-0.00587286	Eh
Final Single Point Energy	-457.67632807	Eh
CPCM Dielectric	-0.05893913	Eh
Nuclear Repulsion	296.51520928	Eh

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