/7H2O/7H2O-solo/water CONF57

Title:	/7H2O/7H2O-solo/water CONF57_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496121
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 CONF57_orca
O	-2.149106	0.057597	0.244673
H	-3.023529	0.351421	0.526739
H	-1.524944	0.776039	0.503688
H	0.582467	1.687365	-0.925818
O	-0.163267	1.783168	0.855455
H	-0.262094	2.509921	1.480138
O	-1.243820	-0.364636	-2.352047
H	-1.691706	-0.203482	-1.492445
H	0.430850	1.117311	1.290903
H	-0.815884	-1.222801	-2.225015
O	0.900491	1.317141	-1.765501
H	0.156820	0.746236	-2.061850
O	2.542422	-0.573186	-0.655996
H	2.198619	-1.429195	-0.954400
H	1.980291	0.100913	-1.109692
O	-0.796336	-1.959246	1.588955
H	-1.168532	-2.045052	2.474567
H	-1.365698	-1.300458	1.135359
O	1.358872	-0.196314	1.824478
H	1.866718	-0.353336	0.998484
H	0.651373	-0.873209	1.793485

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	0.964629
O1	H3	0.986319
H4	O11	0.971222
O5	H9	0.992953
O5	H6	0.963413
O7	H8	0.982593
O7	H10	0.967323
O11	H12	0.983261
O13	H15	0.988049
O13	H14	0.969534
O16	H18	0.981796
O16	H17	0.964469
O19	H20	0.982257
O19	H21	0.979644

Solvation input


CPCM Dielectric	-0.06809622Eh
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	-534.00988651	Eh
Nuclear Repulsion	391.07552105	Eh
Electronic Energy	-925.08540756	Eh
One Electron Energy	-1514.80972403	Eh
Two Electron Energy	589.72431648	Eh
Potential Energy	-1064.60092749	Eh
Kinetic Energy	530.59104098	Eh
Virial Ratio	2.00644347

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.40033	-0.40547	-2.80580
y	-0.22255	0.05145	-0.17110
z	1.62652	0.06547	1.69199
μ [Debye]			8.33952

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00988651	Eh
Dispersion correction	-0.00746966	Eh
Final Single Point Energy	-533.95794226	Eh
CPCM Dielectric	-0.06809622	Eh
Nuclear Repulsion	391.07552105	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF57_orca
O	-2.144360	0.057240	0.244208
H	-3.019590	0.347874	0.520821
H	-1.523551	0.775327	0.508814
H	0.582991	1.677867	-0.921911
O	-0.162540	1.783590	0.854971
H	-0.263800	2.508716	1.479401
O	-1.245771	-0.357843	-2.347218
H	-1.682916	-0.215445	-1.483731
H	0.431902	1.120042	1.291322
H	-0.818924	-1.215743	-2.245306
O	0.899600	1.314747	-1.764952
H	0.160518	0.741710	-2.058022
O	2.548229	-0.565586	-0.662067
H	2.194758	-1.414962	-0.946439
H	1.982279	0.102892	-1.112379
O	-0.797548	-1.956839	1.593922
H	-1.170647	-2.035637	2.477077
H	-1.367321	-1.303598	1.140114
O	1.359028	-0.197231	1.814223
H	1.854681	-0.371112	0.985656
H	0.646986	-0.869818	1.805651

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	0.962814
O1	H3	0.985428
H4	O11	0.970987
O5	H9	0.991998
O5	H6	0.962275
O7	H8	0.978255
O7	H10	0.963627
O11	H12	0.980053
O13	H15	0.984857
O13	H14	0.962938
O16	H18	0.978421
O16	H17	0.961964
O19	H20	0.981035
O19	H21	0.979515

Solvation input


CPCM Dielectric	-0.06837590Eh
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	-534.01011786	Eh
Nuclear Repulsion	391.53371276	Eh
Electronic Energy	-925.54383062	Eh
One Electron Energy	-1515.66949023	Eh
Two Electron Energy	590.12565961	Eh
Potential Energy	-1064.65413366	Eh
Kinetic Energy	530.64401580	Eh
Virial Ratio	2.00634343

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.41877	-0.40508	-2.82384
y	-0.25640	0.04855	-0.20785
z	1.64382	0.06887	1.71270
μ [Debye]			8.41124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01011786	Eh
Dispersion correction	-0.00748063	Eh
Final Single Point Energy	-533.95813773	Eh
CPCM Dielectric	-0.0683759	Eh
Nuclear Repulsion	391.53371276	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF57_orca
O	-2.140373	0.054648	0.244065
H	-3.016904	0.344911	0.514748
H	-1.521455	0.774144	0.508073
H	0.582473	1.673449	-0.918686
O	-0.161347	1.782783	0.855821
H	-0.263490	2.506754	1.480941
O	-1.247666	-0.356096	-2.347699
H	-1.674760	-0.216767	-1.480237
H	0.433431	1.119405	1.291338
H	-0.822552	-1.214706	-2.258944
O	0.899004	1.311941	-1.762439
H	0.158972	0.742633	-2.056552
O	2.550954	-0.564071	-0.662481
H	2.187003	-1.407625	-0.944091
H	1.990399	0.107387	-1.112617
O	-0.802299	-1.959194	1.605063
H	-1.176400	-2.024195	2.488253
H	-1.367455	-1.307411	1.146339
O	1.355434	-0.203170	1.810589
H	1.853622	-0.360091	0.980828
H	0.647400	-0.878558	1.791861

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	0.962200
O1	H3	0.985106
H4	O11	0.970978
O5	H9	0.991719
O5	H6	0.961947
O7	H8	0.976889
O7	H10	0.962190
O11	H12	0.978908
O13	H15	0.983718
O13	H14	0.960910
O16	H18	0.977062
O16	H17	0.961354
O19	H20	0.980469
O19	H21	0.978679

Solvation input


CPCM Dielectric	-0.06834207Eh
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	-534.01020290	Eh
Nuclear Repulsion	391.65469058	Eh
Electronic Energy	-925.66489348	Eh
One Electron Energy	-1515.88562477	Eh
Two Electron Energy	590.22073129	Eh
Potential Energy	-1064.68062106	Eh
Kinetic Energy	530.67041817	Eh
Virial Ratio	2.00629352

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.41146	-0.40435	-2.81581
y	-0.22836	0.04680	-0.18156
z	1.61929	0.07177	1.69105
μ [Debye]			8.36147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0102029	Eh
Dispersion correction	-0.00748556	Eh
Final Single Point Energy	-533.95818833	Eh
CPCM Dielectric	-0.06834207	Eh
Nuclear Repulsion	391.65469058	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF57_orca
O	-2.136042	0.051453	0.243251
H	-3.014593	0.342003	0.507006
H	-1.518701	0.771815	0.508310
H	0.581371	1.671642	-0.915181
O	-0.160089	1.782799	0.856295
H	-0.263077	2.505729	1.482522
O	-1.249253	-0.352379	-2.349935
H	-1.669776	-0.220164	-1.478117
H	0.431384	1.117095	1.292562
H	-0.826941	-1.213913	-2.277171
O	0.898803	1.314371	-1.760510
H	0.160584	0.743458	-2.055845
O	2.555384	-0.559869	-0.665929
H	2.182575	-1.401865	-0.941547
H	1.994603	0.112193	-1.114618
O	-0.805803	-1.961382	1.618378
H	-1.181135	-2.011906	2.502387
H	-1.367711	-1.312469	1.152062
O	1.355158	-0.206427	1.804688
H	1.851623	-0.365452	0.974311
H	0.645617	-0.880580	1.791265

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	0.985032
O1	H2	0.962205
H4	O11	0.971075
O5	H9	0.991630
O5	H6	0.961974
O7	H8	0.976927
O7	H10	0.962228
O11	H12	0.978842
O13	H15	0.983598
O13	H14	0.961202
O16	H18	0.976872
O16	H17	0.961717
O19	H20	0.980455
O19	H21	0.978831

Solvation input


CPCM Dielectric	-0.06857481Eh
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	-534.01026737	Eh
Nuclear Repulsion	391.57652269	Eh
Electronic Energy	-925.58679006	Eh
One Electron Energy	-1515.72830684	Eh
Two Electron Energy	590.14151678	Eh
Potential Energy	-1064.68571982	Eh
Kinetic Energy	530.67545246	Eh
Virial Ratio	2.00628409

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.42258	-0.40360	-2.82618
y	-0.23268	0.04583	-0.18686
z	1.61101	0.07526	1.68627
μ [Debye]			8.37858

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01026737	Eh
Dispersion correction	-0.00748337	Eh
Final Single Point Energy	-533.95822605	Eh
CPCM Dielectric	-0.06857481	Eh
Nuclear Repulsion	391.57652269	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF57_orca
O	-2.126525	0.041615	0.238906
H	-3.009627	0.333761	0.486759
H	-1.512946	0.763880	0.507419
H	0.579011	1.671846	-0.907875
O	-0.159277	1.780347	0.858617
H	-0.262024	2.500985	1.487828
O	-1.251875	-0.343374	-2.358018
H	-1.661865	-0.226992	-1.477906
H	0.435515	1.113989	1.289652
H	-0.836905	-1.211340	-2.315987
O	0.898909	1.321829	-1.755701
H	0.163428	0.749016	-2.055456
O	2.561361	-0.552704	-0.672243
H	2.175820	-1.392349	-0.941072
H	2.000198	0.121828	-1.118039
O	-0.815784	-1.965506	1.649995
H	-1.188813	-1.983743	2.537659
H	-1.371217	-1.321403	1.168815
O	1.353835	-0.213801	1.795877
H	1.848948	-0.373875	0.964503
H	0.643788	-0.887904	1.790479

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	0.985010
O1	H2	0.962626
H4	O11	0.971419
O5	H9	0.991767
O5	H6	0.962176
O7	H8	0.977872
O7	H10	0.962981
O11	H12	0.979234
O13	H15	0.984191
O13	H14	0.962245
O16	H18	0.977194
O16	H17	0.963032
O19	H20	0.980787
O19	H21	0.979087

Solvation input


CPCM Dielectric	-0.06879430Eh
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	-534.01035225	Eh
Nuclear Repulsion	391.30384754	Eh
Electronic Energy	-925.31419979	Eh
One Electron Energy	-1515.18865470	Eh
Two Electron Energy	589.87445491	Eh
Potential Energy	-1064.67610874	Eh
Kinetic Energy	530.66575649	Eh
Virial Ratio	2.00630264

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.42881	-0.40153	-2.83034
y	-0.23232	0.04582	-0.18651
z	1.58308	0.08127	1.66435
μ [Debye]			8.35925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01035225	Eh
Dispersion correction	-0.00747403	Eh
Final Single Point Energy	-533.95826843	Eh
CPCM Dielectric	-0.0687943	Eh
Nuclear Repulsion	391.30384754	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF57_orca
O	-2.124933	0.038669	0.235609
H	-3.007875	0.331641	0.482873
H	-1.511355	0.761149	0.504067
H	0.579043	1.674817	-0.908140
O	-0.158173	1.778227	0.858742
H	-0.261535	2.499182	1.487612
O	-1.251724	-0.342974	-2.362340
H	-1.663604	-0.223666	-1.483555
H	0.432734	1.109935	1.292483
H	-0.836930	-1.209561	-2.314982
O	0.898866	1.323765	-1.755572
H	0.162565	0.752047	-2.056151
O	2.559015	-0.552803	-0.672619
H	2.179466	-1.393239	-0.947009
H	1.997168	0.121902	-1.118187
O	-0.817121	-1.963104	1.656034
H	-1.188318	-1.983057	2.543547
H	-1.373940	-1.319377	1.175835
O	1.355847	-0.214056	1.797040
H	1.849633	-0.375943	0.965097
H	0.645118	-0.887457	1.793830

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	0.985152
O1	H2	0.962579
H4	O11	0.971424
O5	H9	0.991926
O5	H6	0.962256
O7	H8	0.977825
O7	H10	0.961909
O11	H12	0.979463
O13	H15	0.984596
O13	H14	0.962123
O16	H18	0.977253
O16	H17	0.962219
O19	H20	0.980898
O19	H21	0.979089

Solvation input


CPCM Dielectric	-0.06874019Eh
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	-534.01034530	Eh
Nuclear Repulsion	391.25593622	Eh
Electronic Energy	-925.26628152	Eh
One Electron Energy	-1515.09594126	Eh
Two Electron Energy	589.82965974	Eh
Potential Energy	-1064.67604074	Eh
Kinetic Energy	530.66569543	Eh
Virial Ratio	2.00630274

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.43164	-0.40078	-2.83243
y	-0.23063	0.04592	-0.18471
z	1.58442	0.08046	1.66488
μ [Debye]			8.36424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0103453	Eh
Dispersion correction	-0.00747063	Eh
Final Single Point Energy	-533.95827224	Eh
CPCM Dielectric	-0.06874019	Eh
Nuclear Repulsion	391.25593622	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF57_orca
O	-2.124933	0.038669	0.235609
H	-3.007875	0.331641	0.482873
H	-1.511355	0.761149	0.504067
H	0.579043	1.674817	-0.908140
O	-0.158173	1.778227	0.858742
H	-0.261535	2.499182	1.487612
O	-1.251724	-0.342974	-2.362340
H	-1.663604	-0.223666	-1.483555
H	0.432734	1.109935	1.292483
H	-0.836930	-1.209561	-2.314982
O	0.898866	1.323765	-1.755572
H	0.162565	0.752047	-2.056151
O	2.559015	-0.552803	-0.672619
H	2.179466	-1.393239	-0.947009
H	1.997168	0.121902	-1.118187
O	-0.817121	-1.963104	1.656034
H	-1.188318	-1.983057	2.543547
H	-1.373940	-1.319377	1.175835
O	1.355847	-0.214056	1.797040
H	1.849633	-0.375943	0.965097
H	0.645118	-0.887457	1.793830

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	0.985152
O1	H2	0.962579
H4	O11	0.971424
O5	H9	0.991926
O5	H6	0.962256
O7	H8	0.977825
O7	H10	0.961909
O11	H12	0.979463
O13	H15	0.984596
O13	H14	0.962123
O16	H18	0.977253
O16	H17	0.962219
O19	H20	0.980898
O19	H21	0.979089

Solvation input


CPCM Dielectric	-0.06873886Eh
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	-534.01035953	Eh
Nuclear Repulsion	391.25593622	Eh
Electronic Energy	-925.26629575	Eh
One Electron Energy	-1515.09609856	Eh
Two Electron Energy	589.82980281	Eh
Potential Energy	-1064.67608916	Eh
Kinetic Energy	530.66572963	Eh
Virial Ratio	2.00630271

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.43164	-0.40052	-2.83216
y	-0.23063	0.04579	-0.18484
z	1.58442	0.08058	1.66500
μ [Debye]			8.36384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01035953	Eh
Dispersion correction	-0.00747063	Eh
Final Single Point Energy	-533.95828646	Eh
CPCM Dielectric	-0.06873886	Eh
Nuclear Repulsion	391.25593622	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