/7H2O/7H2O-solo/water CONF76

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF76_orca
O	0.057595	1.721017	-2.028175
H	-0.639023	2.337416	-2.273343
H	0.153409	1.827318	-1.056461
H	2.980051	0.315510	0.434315
O	-1.805618	0.545224	1.506235
H	-1.641418	-0.318761	1.042928
O	-1.283319	-1.710131	0.203407
H	-0.360800	-1.921292	0.463813
H	-2.548384	0.936166	1.035536
H	-1.211141	-1.380943	-0.718712
O	2.422458	0.220220	1.212919
H	1.684249	0.848805	1.061274
O	-1.022907	-0.749552	-2.355500
H	-0.302791	-1.285735	-2.702291
H	-0.630161	0.145710	-2.240194
O	1.310656	-2.240969	0.926979
H	1.717309	-1.351542	1.036572
H	1.252061	-2.591078	1.821914
O	0.318242	1.866614	0.675152
H	-0.493287	1.411715	1.030383
H	0.327093	2.746154	1.066212

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	0.982196
O1	H2	0.961942
H4	O11	0.962400
O5	H9	0.962338
O5	H6	0.994025
O7	H8	0.981551
O7	H10	0.981773
O11	H12	0.981360
O13	H14	0.962457
O13	H15	0.984398
O16	H17	0.984102
O16	H18	0.962766
O19	H21	0.962599
O19	H20	0.995842

Solvation input


CPCM Dielectric	-0.06529699Eh
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	-534.00703779	Eh
Nuclear Repulsion	381.85424999	Eh
Electronic Energy	-915.86128778	Eh
One Electron Energy	-1496.92212429	Eh
Two Electron Energy	581.06083651	Eh
Potential Energy	-1064.70536786	Eh
Kinetic Energy	530.69833007	Eh
Virial Ratio	2.00623463

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.24384	0.13066	0.37451
y	2.00982	0.36523	2.37504
z	-0.23313	0.05298	-0.18016
μ [Debye]			6.12860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00703779	Eh
Dispersion correction	-0.00685844	Eh
Final Single Point Energy	-533.95829092	Eh
CPCM Dielectric	-0.06529699	Eh
Nuclear Repulsion	381.85424999	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF76_orca
O	0.055097	1.723774	-2.028654
H	-0.645805	2.336997	-2.268985
H	0.153004	1.826765	-1.057352
H	2.984734	0.314537	0.442093
O	-1.803448	0.545103	1.507513
H	-1.639584	-0.319059	1.044388
O	-1.282294	-1.709774	0.204195
H	-0.358986	-1.921736	0.461917
H	-2.547564	0.935215	1.038088
H	-1.212171	-1.383342	-0.718996
O	2.422561	0.219890	1.217029
H	1.684129	0.846532	1.060299
O	-1.022584	-0.749288	-2.354538
H	-0.305618	-1.284212	-2.707662
H	-0.629463	0.146406	-2.242713
O	1.312125	-2.242202	0.928469
H	1.718629	-1.352572	1.038682
H	1.248458	-2.590234	1.822568
O	0.321792	1.866308	0.674296
H	-0.498403	1.416925	1.016889
H	0.329673	2.745823	1.065471

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	0.981642
O1	H2	0.961803
H4	O11	0.962041
O5	H9	0.962422
O5	H6	0.994038
O7	H8	0.981757
O7	H10	0.981711
O11	H12	0.981084
O13	H14	0.961707
O13	H15	0.984539
O16	H17	0.984294
O16	H18	0.961557
O19	H21	0.962614
O19	H20	0.996009

Solvation input


CPCM Dielectric	-0.06536060Eh
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	-534.00701571	Eh
Nuclear Repulsion	381.81513080	Eh
Electronic Energy	-915.82214651	Eh
One Electron Energy	-1496.84176125	Eh
Two Electron Energy	581.01961474	Eh
Potential Energy	-1064.71037738	Eh
Kinetic Energy	530.70336168	Eh
Virial Ratio	2.00622505

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.22851	0.13004	0.35855
y	2.00634	0.36499	2.37133
z	-0.25132	0.05230	-0.19902
μ [Debye]			6.11691

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00701571	Eh
Dispersion correction	-0.0068565	Eh
Final Single Point Energy	-533.95828387	Eh
CPCM Dielectric	-0.0653606	Eh
Nuclear Repulsion	381.8151308	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF76_orca
O	0.051808	1.724408	-2.029640
H	-0.649574	2.337517	-2.268735
H	0.150929	1.827273	-1.058595
H	2.987138	0.313584	0.445883
O	-1.803984	0.546032	1.505875
H	-1.639974	-0.318482	1.043347
O	-1.282277	-1.709750	0.203804
H	-0.359166	-1.921266	0.462702
H	-2.546840	0.936709	1.034988
H	-1.211025	-1.383146	-0.719225
O	2.422691	0.220132	1.219229
H	1.685250	0.847451	1.060415
O	-1.023267	-0.749600	-2.355824
H	-0.306024	-1.283735	-2.709319
H	-0.630781	0.146255	-2.243370
O	1.312201	-2.242033	0.929037
H	1.718824	-1.352538	1.040085
H	1.247837	-2.590629	1.822738
O	0.322304	1.866421	0.672076
H	-0.490935	1.411685	1.023401
H	0.329151	2.745557	1.064166

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	0.981496
O1	H2	0.961772
H4	O11	0.961976
O5	H9	0.962392
O5	H6	0.994090
O7	H8	0.981785
O7	H10	0.981697
O11	H12	0.981107
O13	H14	0.961611
O13	H15	0.984504
O16	H17	0.984315
O16	H18	0.961438
O19	H21	0.962633
O19	H20	0.995777

Solvation input


CPCM Dielectric	-0.06527657Eh
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	-534.00701658	Eh
Nuclear Repulsion	381.78114117	Eh
Electronic Energy	-915.78815774	Eh
One Electron Energy	-1496.77146010	Eh
Two Electron Energy	580.98330236	Eh
Potential Energy	-1064.71044627	Eh
Kinetic Energy	530.70342969	Eh
Virial Ratio	2.00622492

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.23794	0.13097	0.36890
y	2.00184	0.36492	2.36676
z	-0.24191	0.05296	-0.18895
μ [Debye]			6.10738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00701658	Eh
Dispersion correction	-0.00685561	Eh
Final Single Point Energy	-533.95829138	Eh
CPCM Dielectric	-0.06527657	Eh
Nuclear Repulsion	381.78114117	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF76_orca
O	0.051808	1.724408	-2.029640
H	-0.649574	2.337517	-2.268735
H	0.150929	1.827273	-1.058595
H	2.987138	0.313584	0.445883
O	-1.803984	0.546032	1.505875
H	-1.639974	-0.318482	1.043347
O	-1.282277	-1.709750	0.203804
H	-0.359166	-1.921266	0.462702
H	-2.546840	0.936709	1.034988
H	-1.211025	-1.383146	-0.719225
O	2.422691	0.220132	1.219229
H	1.685250	0.847451	1.060415
O	-1.023267	-0.749600	-2.355824
H	-0.306024	-1.283735	-2.709319
H	-0.630781	0.146255	-2.243370
O	1.312201	-2.242033	0.929037
H	1.718824	-1.352538	1.040085
H	1.247837	-2.590629	1.822738
O	0.322304	1.866421	0.672076
H	-0.490935	1.411685	1.023401
H	0.329151	2.745557	1.064166

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	0.981496
O1	H2	0.961772
H4	O11	0.961976
O5	H9	0.962392
O5	H6	0.994090
O7	H8	0.981785
O7	H10	0.981697
O11	H12	0.981107
O13	H14	0.961611
O13	H15	0.984504
O16	H17	0.984315
O16	H18	0.961438
O19	H21	0.962633
O19	H20	0.995777

Solvation input


CPCM Dielectric	-0.06529025Eh
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	-534.00701114	Eh
Nuclear Repulsion	381.78114117	Eh
Electronic Energy	-915.78815231	Eh
One Electron Energy	-1496.77143245	Eh
Two Electron Energy	580.98328014	Eh
Potential Energy	-1064.71019266	Eh
Kinetic Energy	530.70318152	Eh
Virial Ratio	2.00622538

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.23794	0.13106	0.36900
y	2.00184	0.36510	2.36693
z	-0.24191	0.05277	-0.18914
μ [Debye]			6.10789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00701114	Eh
Dispersion correction	-0.00685561	Eh
Final Single Point Energy	-533.95828594	Eh
CPCM Dielectric	-0.06529025	Eh
Nuclear Repulsion	381.78114117	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-solo/water CONF76_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496151
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 )
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

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