/7H2O/7H2O-solo/water CONF146

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF146_orca
O	-1.008079	1.590729	-0.967656
H	-0.405351	1.561974	-0.181710
H	-1.267553	2.511304	-1.070675
H	2.933750	-0.507079	-0.026077
O	-0.484820	-1.927345	-0.144885
H	-0.031749	-1.358936	0.490564
O	-2.763809	-0.445073	-0.627631
H	-3.000624	-0.713423	-1.520974
H	-1.347779	-1.479727	-0.279874
H	-2.217943	0.361968	-0.755012
O	2.717493	0.289186	-0.522460
H	2.067918	-0.014002	-1.194603
O	0.705230	-0.491663	-2.229689
H	0.173301	0.307074	-2.102268
H	0.308958	-1.117469	-1.590283
O	0.372871	-0.372857	3.151375
H	-0.414086	-0.085658	3.630998
H	0.140698	-1.241108	2.807970
O	0.751663	1.447397	1.037773
H	1.501399	1.064284	0.535736
H	0.558624	0.793136	1.735141

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	0.961976
O1	H2	0.990868
H4	O11	0.962913
O5	H9	0.981469
O5	H6	0.965483
O7	H8	0.962369
O7	H10	0.982604
O11	H12	0.982673
O13	H15	0.978522
O13	H14	0.968073
O16	H18	0.962128
O16	H17	0.965310
O19	H21	0.975522
O19	H20	0.980266

Solvation input


CPCM Dielectric	-0.07402521Eh
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	-534.00179091	Eh
Nuclear Repulsion	383.61486095	Eh
Electronic Energy	-917.61665186	Eh
One Electron Energy	-1499.57331541	Eh
Two Electron Energy	581.95666355	Eh
Potential Energy	-1064.66190660	Eh
Kinetic Energy	530.66011569	Eh
Virial Ratio	2.00629720

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.31641	-0.08890	-1.40530
y	-0.08191	-0.02273	-0.10464
z	0.90334	0.31501	1.21836
μ [Debye]			4.73499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00179091	Eh
Dispersion correction	-0.00735143	Eh
Final Single Point Energy	-533.95529822	Eh
CPCM Dielectric	-0.07402521	Eh
Nuclear Repulsion	383.61486095	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF146_orca
O	-1.008628	1.589810	-0.966768
H	-0.403336	1.562022	-0.183198
H	-1.269902	2.509879	-1.068317
H	2.929737	-0.510755	-0.026102
O	-0.482424	-1.924561	-0.147746
H	-0.028642	-1.359758	0.486599
O	-2.764412	-0.447202	-0.624792
H	-3.003481	-0.714808	-1.517633
H	-1.347773	-1.479249	-0.275316
H	-2.219330	0.360374	-0.752125
O	2.717230	0.285883	-0.522374
H	2.067759	-0.015116	-1.195170
O	0.706320	-0.489322	-2.232903
H	0.173887	0.308823	-2.103971
H	0.312671	-1.115390	-1.592138
O	0.371645	-0.371313	3.155980
H	-0.422999	-0.084238	3.617615
H	0.141894	-1.238637	2.808290
O	0.754865	1.448278	1.040244
H	1.503417	1.063748	0.537612
H	0.561608	0.794250	1.737975

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	0.961823
O1	H2	0.990521
H4	O11	0.962329
O5	H9	0.981532
O5	H6	0.962972
O7	H8	0.962254
O7	H10	0.982602
O11	H12	0.982378
O13	H15	0.978520
O13	H14	0.968062
O16	H18	0.962250
O16	H17	0.962797
O19	H21	0.975669
O19	H20	0.980221

Solvation input


CPCM Dielectric	-0.07413002Eh
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	-534.00173513	Eh
Nuclear Repulsion	383.56751257	Eh
Electronic Energy	-917.56924770	Eh
One Electron Energy	-1499.46012222	Eh
Two Electron Energy	581.89087452	Eh
Potential Energy	-1064.67392680	Eh
Kinetic Energy	530.67219167	Eh
Virial Ratio	2.00627420

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.32651	-0.09173	-1.41825
y	-0.08490	-0.02229	-0.10720
z	0.89132	0.31245	1.20378
μ [Debye]			4.73621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00173513	Eh
Dispersion correction	-0.00735023	Eh
Final Single Point Energy	-533.95529884	Eh
CPCM Dielectric	-0.07413002	Eh
Nuclear Repulsion	383.56751257	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF146_orca
O	-1.008628	1.589810	-0.966768
H	-0.403336	1.562022	-0.183198
H	-1.269902	2.509879	-1.068317
H	2.929737	-0.510755	-0.026102
O	-0.482424	-1.924561	-0.147746
H	-0.028642	-1.359758	0.486599
O	-2.764412	-0.447202	-0.624792
H	-3.003481	-0.714808	-1.517633
H	-1.347773	-1.479249	-0.275316
H	-2.219330	0.360374	-0.752125
O	2.717230	0.285883	-0.522374
H	2.067759	-0.015116	-1.195170
O	0.706320	-0.489322	-2.232903
H	0.173887	0.308823	-2.103971
H	0.312671	-1.115390	-1.592138
O	0.371645	-0.371313	3.155980
H	-0.422999	-0.084238	3.617615
H	0.141894	-1.238637	2.808290
O	0.754865	1.448278	1.040244
H	1.503417	1.063748	0.537612
H	0.561608	0.794250	1.737975

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	0.961823
O1	H2	0.990521
H4	O11	0.962329
O5	H9	0.981532
O5	H6	0.962972
O7	H8	0.962254
O7	H10	0.982602
O11	H12	0.982378
O13	H15	0.978520
O13	H14	0.968062
O16	H18	0.962250
O16	H17	0.962797
O19	H21	0.975669
O19	H20	0.980221

Solvation input


CPCM Dielectric	-0.07413123Eh
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	-534.00169946	Eh
Nuclear Repulsion	383.56751257	Eh
Electronic Energy	-917.56921203	Eh
One Electron Energy	-1499.45813070	Eh
Two Electron Energy	581.88891866	Eh
Potential Energy	-1064.67154894	Eh
Kinetic Energy	530.66984947	Eh
Virial Ratio	2.00627857

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.32651	-0.09164	-1.41815
y	-0.08490	-0.02235	-0.10726
z	0.89132	0.31274	1.20406
μ [Debye]			4.73649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00169946	Eh
Dispersion correction	-0.00735023	Eh
Final Single Point Energy	-533.95526318	Eh
CPCM Dielectric	-0.07413123	Eh
Nuclear Repulsion	383.56751257	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-solo/water CONF146_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496039
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14O7
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results