/7H2O/7H2O-solo/water CONF54

Title:	/7H2O/7H2O-solo/water CONF54_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496117
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 )
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]

21
/7H2O/7H2O-solo/water CONF54_orca
O	-1.078209	1.698141	-0.717843
H	-0.843055	1.570264	0.217695
H	-0.215068	1.753791	-1.178719
H	1.982913	1.996851	-1.324056
O	-1.941720	-1.383820	1.598446
H	-1.857784	-1.351513	0.622480
O	-1.436661	-0.975069	-1.069634
H	-1.402537	0.010313	-1.019610
H	-1.378166	-2.117423	1.864953
H	-2.047510	-1.181063	-1.784396
O	1.395528	1.589481	-1.970062
H	1.468143	0.624415	-1.784089
O	1.429577	-1.057274	-1.277715
H	1.666620	-0.898255	-0.338321
H	0.463161	-1.163018	-1.267003
O	-0.349363	0.794436	1.886611
H	-0.473516	1.229877	2.736123
H	-0.959043	0.019148	1.888910
O	2.035912	-0.449317	1.344657
H	1.209736	0.011332	1.599793
H	2.033797	-1.257950	1.866609

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	H2	0.973078
O1	H3	0.980059
H4	O11	0.963481
O5	H6	0.980101
O5	H9	0.962701
O7	H8	0.987241
O7	H10	0.962525
O11	H12	0.985501
O13	H14	0.981803
O13	H15	0.972243
O16	H18	0.986299
O16	H17	0.962649
O19	H20	0.979724
O19	H21	0.962458

Solvation input


CPCM Dielectric	-0.06529151Eh
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	-534.01038020	Eh
Nuclear Repulsion	392.63787877	Eh
Electronic Energy	-926.64825898	Eh
One Electron Energy	-1517.98292171	Eh
Two Electron Energy	591.33466273	Eh
Potential Energy	-1064.66277505	Eh
Kinetic Energy	530.65239485	Eh
Virial Ratio	2.00632803

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.38491	-0.19699	-0.58191
y	-0.98750	-0.10429	-1.09179
z	2.09043	0.27732	2.36775
μ [Debye]			6.79039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0103802	Eh
Dispersion correction	-0.00754452	Eh
Final Single Point Energy	-533.95861912	Eh
CPCM Dielectric	-0.06529151	Eh
Nuclear Repulsion	392.63787877	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF54_orca
O	-1.079861	1.696059	-0.715547
H	-0.842105	1.569356	0.219352
H	-0.217575	1.751477	-1.178424
H	1.979631	1.999777	-1.328398
O	-1.941600	-1.382773	1.597428
H	-1.857811	-1.349609	0.621652
O	-1.436163	-0.974603	-1.069318
H	-1.395366	0.010831	-1.025291
H	-1.377700	-2.116263	1.862551
H	-2.047354	-1.181076	-1.783349
O	1.390871	1.586876	-1.967929
H	1.469526	0.623767	-1.779193
O	1.429669	-1.057646	-1.276444
H	1.669015	-0.900179	-0.338055
H	0.463202	-1.162717	-1.262831
O	-0.347696	0.792986	1.888182
H	-0.472237	1.227859	2.737687
H	-0.958672	0.018886	1.888305
O	2.038515	-0.450675	1.345482
H	1.217657	0.022468	1.596154
H	2.018798	-1.261457	1.862822

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	H2	0.972943
O1	H3	0.980236
H4	O11	0.962354
O5	H6	0.979928
O5	H9	0.962435
O7	H8	0.987260
O7	H10	0.962302
O11	H12	0.984574
O13	H14	0.981150
O13	H15	0.972257
O16	H18	0.986166
O16	H17	0.962436
O19	H20	0.980055
O19	H21	0.961976

Solvation input


CPCM Dielectric	-0.06519497Eh
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	-534.01046464	Eh
Nuclear Repulsion	392.78680047	Eh
Electronic Energy	-926.79726511	Eh
One Electron Energy	-1518.27085159	Eh
Two Electron Energy	591.47358648	Eh
Potential Energy	-1064.67336885	Eh
Kinetic Energy	530.66290422	Eh
Virial Ratio	2.00630826

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.38160	-0.19598	-0.57758
y	-0.97164	-0.10307	-1.07471
z	2.07197	0.27547	2.34744
μ [Debye]			6.72451

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01046464	Eh
Dispersion correction	-0.00755081	Eh
Final Single Point Energy	-533.95866497	Eh
CPCM Dielectric	-0.06519497	Eh
Nuclear Repulsion	392.78680047	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF54_orca
O	-1.079777	1.694021	-0.717008
H	-0.845017	1.568420	0.218779
H	-0.215562	1.749335	-1.176692
H	1.977204	1.997944	-1.328326
O	-1.941323	-1.380150	1.594353
H	-1.855766	-1.347887	0.618702
O	-1.431738	-0.973652	-1.071293
H	-1.399697	0.011780	-1.018266
H	-1.378496	-2.113961	1.860407
H	-2.044843	-1.179628	-1.783670
O	1.388168	1.585397	-1.966740
H	1.464945	0.622469	-1.778997
O	1.431851	-1.058395	-1.274324
H	1.669342	-0.900590	-0.336054
H	0.465343	-1.163542	-1.261847
O	-0.347223	0.794551	1.888245
H	-0.470304	1.228050	2.738518
H	-0.956169	0.018866	1.888622
O	2.039142	-0.447259	1.347066
H	1.215345	0.020463	1.597343
H	2.017317	-1.262890	1.856019

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	H2	0.972926
O1	H3	0.980427
H4	O11	0.961629
O5	H6	0.979926
O5	H9	0.962308
O7	H8	0.987378
O7	H10	0.962188
O11	H12	0.984059
O13	H14	0.980640
O13	H15	0.972291
O16	H18	0.986155
O16	H17	0.962307
O19	H20	0.979818
O19	H21	0.961646

Solvation input


CPCM Dielectric	-0.06533478Eh
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	-534.01052858	Eh
Nuclear Repulsion	392.96811652	Eh
Electronic Energy	-926.97864510	Eh
One Electron Energy	-1518.62141888	Eh
Two Electron Energy	591.64277377	Eh
Potential Energy	-1064.67874591	Eh
Kinetic Energy	530.66821733	Eh
Virial Ratio	2.00629831

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.39500	-0.19586	-0.59086
y	-0.98235	-0.10113	-1.08347
z	2.07586	0.27416	2.35002
μ [Debye]			6.74684

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01052858	Eh
Dispersion correction	-0.00755814	Eh
Final Single Point Energy	-533.95866417	Eh
CPCM Dielectric	-0.06533478	Eh
Nuclear Repulsion	392.96811652	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF54_orca
O	-1.080692	1.693388	-0.715683
H	-0.843073	1.567117	0.219290
H	-0.217669	1.749554	-1.177941
H	1.974376	1.999136	-1.327496
O	-1.940690	-1.379460	1.594419
H	-1.857519	-1.345391	0.618501
O	-1.432659	-0.973269	-1.069848
H	-1.394338	0.012494	-1.022969
H	-1.376644	-2.113445	1.857698
H	-2.043449	-1.180045	-1.784034
O	1.385690	1.585026	-1.965679
H	1.463988	0.621971	-1.777991
O	1.431383	-1.059924	-1.274799
H	1.670638	-0.901381	-0.336969
H	0.464778	-1.164406	-1.260558
O	-0.345732	0.794562	1.889296
H	-0.469677	1.228639	2.739194
H	-0.956468	0.020194	1.888418
O	2.038030	-0.448960	1.346069
H	1.215186	0.019850	1.597349
H	2.017279	-1.262309	1.858570

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	H2	0.972924
O1	H3	0.980635
H4	O11	0.961933
O5	H6	0.980048
O5	H9	0.962392
O7	H8	0.987621
O7	H10	0.962228
O11	H12	0.984293
O13	H14	0.980767
O13	H15	0.972340
O16	H18	0.986228
O16	H17	0.962347
O19	H20	0.979794
O19	H21	0.961574

Solvation input


CPCM Dielectric	-0.06521724Eh
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	-534.01050475	Eh
Nuclear Repulsion	393.02550383	Eh
Electronic Energy	-927.03600857	Eh
One Electron Energy	-1518.73721017	Eh
Two Electron Energy	591.70120160	Eh
Potential Energy	-1064.67607167	Eh
Kinetic Energy	530.66556693	Eh
Virial Ratio	2.00630329

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.38559	-0.19390	-0.57950
y	-0.97449	-0.09882	-1.07330
z	2.06718	0.27327	2.34045
μ [Debye]			6.70836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01050475	Eh
Dispersion correction	-0.00756044	Eh
Final Single Point Energy	-533.95861214	Eh
CPCM Dielectric	-0.06521724	Eh
Nuclear Repulsion	393.02550383	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF54_orca
O	-1.082428	1.691686	-0.714773
H	-0.844833	1.567710	0.220560
H	-0.219073	1.747601	-1.177030
H	1.970634	2.002162	-1.329775
O	-1.939747	-1.377154	1.591508
H	-1.852465	-1.345046	0.615749
O	-1.430014	-0.972924	-1.071286
H	-1.392420	0.013196	-1.023441
H	-1.377388	-2.111299	1.858208
H	-2.042658	-1.179794	-1.783889
O	1.380381	1.583653	-1.964105
H	1.463996	0.621151	-1.775054
O	1.432526	-1.061329	-1.274145
H	1.670992	-0.902201	-0.336047
H	0.465848	-1.166033	-1.260700
O	-0.343499	0.795051	1.889901
H	-0.467487	1.228520	2.740161
H	-0.954183	0.020581	1.888219
O	2.039533	-0.451617	1.348076
H	1.220354	0.026551	1.595408
H	2.004661	-1.267128	1.857299

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	H2	0.972969
O1	H3	0.980913
H4	O11	0.962249
O5	H6	0.980181
O5	H9	0.962468
O7	H8	0.987995
O7	H10	0.962253
O11	H12	0.984450
O13	H14	0.980926
O13	H15	0.972425
O16	H18	0.986277
O16	H17	0.962398
O19	H20	0.980241
O19	H21	0.962072

Solvation input


CPCM Dielectric	-0.06525302Eh
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	-534.01062807	Eh
Nuclear Repulsion	393.12543857	Eh
Electronic Energy	-927.13606664	Eh
One Electron Energy	-1518.93626519	Eh
Two Electron Energy	591.80019855	Eh
Potential Energy	-1064.67245683	Eh
Kinetic Energy	530.66182876	Eh
Virial Ratio	2.00631061

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.38915	-0.19195	-0.58110
y	-0.96451	-0.09604	-1.06055
z	2.06369	0.27092	2.33461
μ [Debye]			6.68296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01062807	Eh
Dispersion correction	-0.00756506	Eh
Final Single Point Energy	-533.95868162	Eh
CPCM Dielectric	-0.06525302	Eh
Nuclear Repulsion	393.12543857	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF54_orca
O	-1.083002	1.691080	-0.715429
H	-0.845668	1.567947	0.220073
H	-0.219424	1.747434	-1.177428
H	1.970034	2.001264	-1.329634
O	-1.938146	-1.376630	1.592009
H	-1.854415	-1.342112	0.615909
O	-1.429193	-0.973169	-1.070951
H	-1.392453	0.013064	-1.022835
H	-1.374789	-2.111232	1.855117
H	-2.041051	-1.180341	-1.784119
O	1.379204	1.583682	-1.963718
H	1.462190	0.621108	-1.775206
O	1.432990	-1.060895	-1.273442
H	1.672414	-0.902008	-0.335537
H	0.466373	-1.166168	-1.259059
O	-0.343286	0.796546	1.889732
H	-0.466662	1.229288	2.740426
H	-0.954435	0.022435	1.887693
O	2.038983	-0.451296	1.349481
H	1.217843	0.022715	1.597518
H	2.005223	-1.269381	1.854243

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	H2	0.972961
O1	H3	0.981013
H4	O11	0.962038
O5	H6	0.980293
O5	H9	0.962412
O7	H8	0.988089
O7	H10	0.962236
O11	H12	0.984364
O13	H14	0.980936
O13	H15	0.972439
O16	H18	0.986283
O16	H17	0.962376
O19	H20	0.980041
O19	H21	0.961867

Solvation input


CPCM Dielectric	-0.06523736Eh
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	-534.01066175	Eh
Nuclear Repulsion	393.17226004	Eh
Electronic Energy	-927.18292180	Eh
One Electron Energy	-1519.02752065	Eh
Two Electron Energy	591.84459885	Eh
Potential Energy	-1064.67485763	Eh
Kinetic Energy	530.66419588	Eh
Virial Ratio	2.00630618

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.39114	-0.19175	-0.58290
y	-0.96938	-0.09565	-1.06503
z	2.05742	0.27018	2.32760
μ [Debye]			6.67279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01066175	Eh
Dispersion correction	-0.00756693	Eh
Final Single Point Energy	-533.95869966	Eh
CPCM Dielectric	-0.06523736	Eh
Nuclear Repulsion	393.17226004	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF54_orca
O	-1.083002	1.691080	-0.715429
H	-0.845668	1.567947	0.220073
H	-0.219424	1.747434	-1.177428
H	1.970034	2.001264	-1.329634
O	-1.938146	-1.376630	1.592009
H	-1.854415	-1.342112	0.615909
O	-1.429193	-0.973169	-1.070951
H	-1.392453	0.013064	-1.022835
H	-1.374789	-2.111232	1.855117
H	-2.041051	-1.180341	-1.784119
O	1.379204	1.583682	-1.963718
H	1.462190	0.621108	-1.775206
O	1.432990	-1.060895	-1.273442
H	1.672414	-0.902008	-0.335537
H	0.466373	-1.166168	-1.259059
O	-0.343286	0.796546	1.889732
H	-0.466662	1.229288	2.740426
H	-0.954435	0.022435	1.887693
O	2.038983	-0.451296	1.349481
H	1.217843	0.022715	1.597518
H	2.005223	-1.269381	1.854243

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	H2	0.972961
O1	H3	0.981013
H4	O11	0.962038
O5	H6	0.980293
O5	H9	0.962412
O7	H8	0.988089
O7	H10	0.962236
O11	H12	0.984364
O13	H14	0.980936
O13	H15	0.972439
O16	H18	0.986283
O16	H17	0.962376
O19	H20	0.980041
O19	H21	0.961867

Solvation input


CPCM Dielectric	-0.06523564Eh
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	-534.01062646	Eh
Nuclear Repulsion	393.17226004	Eh
Electronic Energy	-927.18288651	Eh
One Electron Energy	-1519.02702797	Eh
Two Electron Energy	591.84414147	Eh
Potential Energy	-1064.67418729	Eh
Kinetic Energy	530.66356083	Eh
Virial Ratio	2.00630732

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.39114	-0.19151	-0.58265
y	-0.96938	-0.09530	-1.06468
z	2.05742	0.27011	2.32754
μ [Debye]			6.67214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01062646	Eh
Dispersion correction	-0.00756693	Eh
Final Single Point Energy	-533.95866437	Eh
CPCM Dielectric	-0.06523564	Eh
Nuclear Repulsion	393.17226004	Eh

Report data

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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

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