/7H2O/7H2O-solo/water CONF22

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF22_orca
O	-0.355344	0.845083	-2.409805
H	0.048596	1.630109	-2.026563
H	-1.111307	0.654392	-1.817621
H	2.785515	0.867162	0.319936
O	0.518403	-0.149136	2.238392
H	0.017862	0.645286	1.966031
O	-0.766765	-1.831353	0.482017
H	-0.106516	-1.821726	-0.232119
H	1.340104	-0.108829	1.708666
H	-0.331853	-1.309523	1.193791
O	2.724728	-0.068851	0.533134
H	2.256069	-0.462279	-0.231612
O	1.206317	-1.166749	-1.474463
H	1.602089	-1.650099	-2.206135
H	0.683847	-0.436768	-1.882067
O	-2.186420	0.230768	-0.468801
H	-3.126916	0.042849	-0.546316
H	-1.761437	-0.592614	-0.118185
O	-1.013214	1.997599	1.302405
H	-1.524724	1.442846	0.681586
H	-1.632565	2.204659	2.008432

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	0.979043
O1	H2	0.962449
H4	O11	0.961909
O5	H9	0.978482
O5	H6	0.977665
O7	H8	0.972631
O7	H10	0.983909
O11	H12	0.979420
O13	H14	0.962085
O13	H15	0.985895
O16	H18	0.990707
O16	H17	0.962214
O19	H21	0.961740
O19	H20	0.977144

Solvation input


CPCM Dielectric	-0.06368712Eh
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	-534.01022494	Eh
Nuclear Repulsion	392.01252879	Eh
Electronic Energy	-926.02275373	Eh
One Electron Energy	-1516.80820750	Eh
Two Electron Energy	590.78545376	Eh
Potential Energy	-1064.68141672	Eh
Kinetic Energy	530.67119178	Eh
Virial Ratio	2.00629209

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.92945	-0.13170	-1.06115
y	1.15760	0.08708	1.24468
z	-1.32174	-0.39773	-1.71947
μ [Debye]			6.03206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01022494	Eh
Dispersion correction	-0.00748198	Eh
Final Single Point Energy	-533.95805525	Eh
CPCM Dielectric	-0.06368712	Eh
Nuclear Repulsion	392.01252879	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF22_orca
O	-0.356377	0.843542	-2.409250
H	0.050710	1.629312	-2.030202
H	-1.110932	0.657004	-1.813490
H	2.784180	0.867719	0.317669
O	0.520048	-0.151201	2.237215
H	0.013868	0.642658	1.972591
O	-0.766947	-1.831886	0.481022
H	-0.104699	-1.822559	-0.231196
H	1.339302	-0.102536	1.704500
H	-0.335020	-1.308286	1.193375
O	2.725308	-0.068110	0.532069
H	2.255730	-0.463246	-0.231280
O	1.205520	-1.167373	-1.474155
H	1.602770	-1.651506	-2.204546
H	0.684455	-0.437180	-1.883269
O	-2.185889	0.231498	-0.467716
H	-3.126466	0.044127	-0.545669
H	-1.761710	-0.591367	-0.114467
O	-1.012206	1.998054	1.305572
H	-1.517329	1.450084	0.672690
H	-1.637846	2.194090	2.009250

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	0.979326
O1	H2	0.962721
H4	O11	0.961878
O5	H9	0.978433
O5	H6	0.977986
O7	H8	0.972581
O7	H10	0.983954
O11	H12	0.979458
O13	H14	0.962114
O13	H15	0.985933
O16	H18	0.990868
O16	H17	0.962221
O19	H21	0.961779
O19	H20	0.977732

Solvation input


CPCM Dielectric	-0.06379709Eh
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	-534.01026119	Eh
Nuclear Repulsion	392.02713589	Eh
Electronic Energy	-926.03739708	Eh
One Electron Energy	-1516.83523762	Eh
Two Electron Energy	590.79784054	Eh
Potential Energy	-1064.67865225	Eh
Kinetic Energy	530.66839106	Eh
Virial Ratio	2.00629747

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.93383	-0.13155	-1.06538
y	1.16469	0.08708	1.25177
z	-1.32642	-0.39757	-1.72399
μ [Debye]			6.05466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01026119	Eh
Dispersion correction	-0.00748353	Eh
Final Single Point Energy	-533.95807343	Eh
CPCM Dielectric	-0.06379709	Eh
Nuclear Repulsion	392.02713589	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF22_orca
O	-0.356377	0.843542	-2.409250
H	0.050710	1.629312	-2.030202
H	-1.110932	0.657004	-1.813490
H	2.784180	0.867719	0.317669
O	0.520048	-0.151201	2.237215
H	0.013868	0.642658	1.972591
O	-0.766947	-1.831886	0.481022
H	-0.104699	-1.822559	-0.231196
H	1.339302	-0.102536	1.704500
H	-0.335020	-1.308286	1.193375
O	2.725308	-0.068110	0.532069
H	2.255730	-0.463246	-0.231280
O	1.205520	-1.167373	-1.474155
H	1.602770	-1.651506	-2.204546
H	0.684455	-0.437180	-1.883269
O	-2.185889	0.231498	-0.467716
H	-3.126466	0.044127	-0.545669
H	-1.761710	-0.591367	-0.114467
O	-1.012206	1.998054	1.305572
H	-1.517329	1.450084	0.672690
H	-1.637846	2.194090	2.009250

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	0.979326
O1	H2	0.962721
H4	O11	0.961878
O5	H9	0.978433
O5	H6	0.977986
O7	H8	0.972581
O7	H10	0.983954
O11	H12	0.979458
O13	H14	0.962114
O13	H15	0.985933
O16	H18	0.990868
O16	H17	0.962221
O19	H21	0.961779
O19	H20	0.977732

Solvation input


CPCM Dielectric	-0.06379720Eh
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	-534.01026730	Eh
Nuclear Repulsion	392.02713589	Eh
Electronic Energy	-926.03740319	Eh
One Electron Energy	-1516.83553700	Eh
Two Electron Energy	590.79813381	Eh
Potential Energy	-1064.67906340	Eh
Kinetic Energy	530.66879610	Eh
Virial Ratio	2.00629672

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.93383	-0.13150	-1.06533
y	1.16469	0.08707	1.25177
z	-1.32642	-0.39762	-1.72404
μ [Debye]			6.05468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0102673	Eh
Dispersion correction	-0.00748353	Eh
Final Single Point Energy	-533.95807954	Eh
CPCM Dielectric	-0.0637972	Eh
Nuclear Repulsion	392.02713589	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-solo/water CONF22_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496063
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