/7H2O/7H2O-solo/water CONF132

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF132_orca
O	-1.657113	-0.489926	0.794557
H	-0.982727	-0.943410	0.253102
H	-1.222475	-0.406298	1.669687
H	0.489438	-2.490782	-0.922399
O	-0.146115	-0.205774	3.106845
H	0.642289	-0.625234	2.695526
O	-0.680817	1.722010	-2.653194
H	-1.363491	1.150131	-3.016382
H	0.027822	0.738630	3.055801
H	-0.950928	1.868494	-1.713829
O	0.522461	-1.615146	-0.525315
H	0.868101	-1.007930	-1.228591
O	1.440484	0.087291	-2.352451
H	0.677150	0.698480	-2.494767
H	2.082390	0.609362	-1.861022
O	1.945851	-1.405189	1.803709
H	2.001607	-2.291623	2.173478
H	1.494238	-1.524372	0.941127
O	-1.388797	2.046269	-0.073595
H	-1.508230	1.118843	0.246549
H	-2.274708	2.424282	-0.075909

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	0.980692
O1	H2	0.976534
H4	O11	0.962032
O5	H9	0.961644
O5	H6	0.983215
O7	H8	0.961767
O7	H10	0.988344
O11	H12	0.991350
O13	H15	0.962343
O13	H14	0.988172
O16	H18	0.980921
O16	H17	0.962083
O19	H21	0.963191
O19	H20	0.988370

Solvation input


CPCM Dielectric	-0.06305146Eh
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	-534.00570261	Eh
Nuclear Repulsion	373.96735958	Eh
Electronic Energy	-907.97306219	Eh
One Electron Energy	-1481.03364409	Eh
Two Electron Energy	573.06058190	Eh
Potential Energy	-1064.69305091	Eh
Kinetic Energy	530.68734830	Eh
Virial Ratio	2.00625294

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.07610	0.16224	0.08614
y	-0.79948	-0.09715	-0.89663
z	-0.39849	-0.14816	-0.54664
μ [Debye]			2.67817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00570261	Eh
Dispersion correction	-0.00671809	Eh
Final Single Point Energy	-533.95709541	Eh
CPCM Dielectric	-0.06305146	Eh
Nuclear Repulsion	373.96735958	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF132_orca
O	-1.654967	-0.487908	0.795969
H	-0.981650	-0.940373	0.252593
H	-1.218297	-0.404219	1.669075
H	0.488348	-2.490990	-0.923330
O	-0.146975	-0.206521	3.108152
H	0.640835	-0.626240	2.696810
O	-0.679273	1.721693	-2.649794
H	-1.362259	1.153981	-3.019802
H	0.031231	0.737610	3.060353
H	-0.955666	1.862914	-1.712433
O	0.522217	-1.615631	-0.525207
H	0.870245	-1.007814	-1.227351
O	1.439366	0.086033	-2.352869
H	0.677668	0.699548	-2.490593
H	2.086840	0.608144	-1.868572
O	1.944635	-1.405440	1.804946
H	1.998919	-2.293365	2.171141
H	1.493923	-1.521447	0.941449
O	-1.391219	2.047899	-0.073340
H	-1.509185	1.120064	0.246123
H	-2.278298	2.420169	-0.080384

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	0.979795
O1	H2	0.976390
H4	O11	0.962238
O5	H9	0.961990
O5	H6	0.982859
O7	H8	0.962119
O7	H10	0.987412
O11	H12	0.991752
O13	H15	0.962479
O13	H14	0.987701
O16	H18	0.980931
O16	H17	0.962006
O19	H21	0.962052
O19	H20	0.988357

Solvation input


CPCM Dielectric	-0.06311021Eh
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	-534.00574034	Eh
Nuclear Repulsion	374.01908638	Eh
Electronic Energy	-908.02482672	Eh
One Electron Energy	-1481.13707894	Eh
Two Electron Energy	573.11225222	Eh
Potential Energy	-1064.70047274	Eh
Kinetic Energy	530.69473240	Eh
Virial Ratio	2.00623901

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.07068	0.16261	0.09194
y	-0.80095	-0.09653	-0.89748
z	-0.41671	-0.14844	-0.56515
μ [Debye]			2.70594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00574034	Eh
Dispersion correction	-0.00671877	Eh
Final Single Point Energy	-533.95711484	Eh
CPCM Dielectric	-0.06311021	Eh
Nuclear Repulsion	374.01908638	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF132_orca
O	-1.654967	-0.487908	0.795969
H	-0.981650	-0.940373	0.252593
H	-1.218297	-0.404219	1.669075
H	0.488348	-2.490990	-0.923330
O	-0.146975	-0.206521	3.108152
H	0.640835	-0.626240	2.696810
O	-0.679273	1.721693	-2.649794
H	-1.362259	1.153981	-3.019802
H	0.031231	0.737610	3.060353
H	-0.955666	1.862914	-1.712433
O	0.522217	-1.615631	-0.525207
H	0.870245	-1.007814	-1.227351
O	1.439366	0.086033	-2.352869
H	0.677668	0.699548	-2.490593
H	2.086840	0.608144	-1.868572
O	1.944635	-1.405440	1.804946
H	1.998919	-2.293365	2.171141
H	1.493923	-1.521447	0.941449
O	-1.391219	2.047899	-0.073340
H	-1.509185	1.120064	0.246123
H	-2.278298	2.420169	-0.080384

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	0.979795
O1	H2	0.976390
H4	O11	0.962238
O5	H9	0.961990
O5	H6	0.982859
O7	H8	0.962119
O7	H10	0.987412
O11	H12	0.991752
O13	H15	0.962479
O13	H14	0.987701
O16	H18	0.980931
O16	H17	0.962006
O19	H21	0.962052
O19	H20	0.988357

Solvation input


CPCM Dielectric	-0.06311007Eh
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	-534.00572854	Eh
Nuclear Repulsion	374.01908638	Eh
Electronic Energy	-908.02481493	Eh
One Electron Energy	-1481.13631699	Eh
Two Electron Energy	573.11150206	Eh
Potential Energy	-1064.69973332	Eh
Kinetic Energy	530.69400477	Eh
Virial Ratio	2.00624036

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.07068	0.16253	0.09185
y	-0.80095	-0.09649	-0.89745
z	-0.41671	-0.14829	-0.56501
μ [Debye]			2.70565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00572854	Eh
Dispersion correction	-0.00671877	Eh
Final Single Point Energy	-533.95710305	Eh
CPCM Dielectric	-0.06311007	Eh
Nuclear Repulsion	374.01908638	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-solo/water CONF132_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496025
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