/7H2O/7H2O-solo/water CONF60

Title:	/7H2O/7H2O-solo/water CONF60_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496129
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 )

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF60_orca
O	0.698665	-1.624907	-1.956496
H	0.987124	-1.592641	-2.873416
H	-0.132225	-1.107148	-1.940238
H	1.444751	1.046376	-0.642831
O	-2.248349	-0.951929	0.775393
H	-1.778974	-1.792989	0.786166
O	-0.098064	2.086153	-0.506586
H	-0.280459	1.827266	0.411776
H	-1.675263	-0.347022	1.299171
H	-0.650114	1.473623	-1.024797
O	2.137490	0.357179	-0.651079
H	1.709665	-0.390827	-1.116227
O	-1.535313	-0.051015	-1.650384
H	-1.885356	-0.396947	-0.792607
H	-2.274212	-0.061621	-2.266052
O	1.868585	-0.330286	1.937072
H	2.037338	-0.116575	0.986127
H	1.736809	-1.283830	1.953715
O	-0.566347	0.770657	2.006709
H	-0.768217	1.092945	2.890366
H	0.326900	0.346706	2.063294

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	0.979141
O1	H2	0.961765
H4	O11	0.977214
O5	H9	0.984217
O5	H6	0.963229
O7	H8	0.971432
O7	H10	0.973907
O11	H12	0.979239
O13	H14	0.988929
O13	H15	0.961837
O16	H17	0.989164
O16	H18	0.962750
O19	H20	0.962014
O19	H21	0.990367

Solvation input


CPCM Dielectric	-0.06294529Eh
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	-534.01054599	Eh
Nuclear Repulsion	391.72035741	Eh
Electronic Energy	-925.73090340	Eh
One Electron Energy	-1516.31226943	Eh
Two Electron Energy	590.58136603	Eh
Potential Energy	-1064.68203274	Eh
Kinetic Energy	530.67148674	Eh
Virial Ratio	2.00629214

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.42797	-0.29461	-1.72258
y	-1.51023	-0.14833	-1.65855
z	-0.14550	0.10321	-0.04230
μ [Debye]			6.07902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01054599	Eh
Dispersion correction	-0.00743791	Eh
Final Single Point Energy	-533.95845057	Eh
CPCM Dielectric	-0.06294529	Eh
Nuclear Repulsion	391.72035741	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF60_orca
O	0.703271	-1.628778	-1.960147
H	0.985211	-1.583305	-2.878676
H	-0.133131	-1.119719	-1.932377
H	1.442748	1.045677	-0.643871
O	-2.248320	-0.953890	0.773595
H	-1.789490	-1.799934	0.796309
O	-0.097502	2.088157	-0.504505
H	-0.278428	1.829605	0.414183
H	-1.673735	-0.351318	1.298150
H	-0.648110	1.472693	-1.020345
O	2.136763	0.357773	-0.652720
H	1.709033	-0.389599	-1.119495
O	-1.529552	-0.053944	-1.652096
H	-1.883066	-0.391744	-0.792690
H	-2.268783	-0.061136	-2.267900
O	1.866460	-0.331938	1.935948
H	2.037816	-0.112234	0.986842
H	1.730026	-1.284511	1.945347
O	-0.567036	0.772500	2.008041
H	-0.767022	1.097547	2.891214
H	0.327275	0.351267	2.064258

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	0.979531
O1	H2	0.961901
H4	O11	0.977214
O5	H9	0.984073
O5	H6	0.962721
O7	H8	0.971376
O7	H10	0.973682
O11	H12	0.979488
O13	H14	0.988767
O13	H15	0.962148
O16	H17	0.989159
O16	H18	0.962340
O19	H20	0.962104
O19	H21	0.990146

Solvation input


CPCM Dielectric	-0.06292876Eh
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	-534.01052991	Eh
Nuclear Repulsion	391.62262249	Eh
Electronic Energy	-925.63315240	Eh
One Electron Energy	-1516.11018136	Eh
Two Electron Energy	590.47702897	Eh
Potential Energy	-1064.68121388	Eh
Kinetic Energy	530.67068397	Eh
Virial Ratio	2.00629363

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.44650	-0.29672	-1.74321
y	-1.49531	-0.14909	-1.64440
z	-0.12925	0.10261	-0.02664
μ [Debye]			6.09160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01052991	Eh
Dispersion correction	-0.00743553	Eh
Final Single Point Energy	-533.95847744	Eh
CPCM Dielectric	-0.06292876	Eh
Nuclear Repulsion	391.62262249	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF60_orca
O	0.709123	-1.637181	-1.969505
H	0.988216	-1.566336	-2.887910
H	-0.127803	-1.129370	-1.927331
H	1.439622	1.045592	-0.647540
O	-2.253686	-0.954502	0.773938
H	-1.817444	-1.811626	0.822747
O	-0.094691	2.092496	-0.498225
H	-0.275835	1.835203	0.420768
H	-1.676341	-0.355841	1.298629
H	-0.643984	1.473790	-1.010940
O	2.136053	0.360081	-0.659662
H	1.706817	-0.387456	-1.125789
O	-1.516856	-0.058497	-1.649718
H	-1.871935	-0.407644	-0.796265
H	-2.254657	-0.060479	-2.267971
O	1.863096	-0.333600	1.929800
H	2.033808	-0.110689	0.981710
H	1.713591	-1.283942	1.931881
O	-0.567456	0.778711	2.011179
H	-0.760566	1.109382	2.894000
H	0.325346	0.355068	2.065245

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	0.979845
O1	H2	0.962486
H4	O11	0.977286
O5	H9	0.983373
O5	H6	0.962991
O7	H8	0.971371
O7	H10	0.973343
O11	H12	0.979964
O13	H14	0.988113
O13	H15	0.962596
O16	H17	0.988790
O16	H18	0.962032
O19	H20	0.962293
O19	H21	0.989693

Solvation input


CPCM Dielectric	-0.06322728Eh
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	-534.01051325	Eh
Nuclear Repulsion	391.41667931	Eh
Electronic Energy	-925.42719256	Eh
One Electron Energy	-1515.68991031	Eh
Two Electron Energy	590.26271775	Eh
Potential Energy	-1064.68066634	Eh
Kinetic Energy	530.67015309	Eh
Virial Ratio	2.00629461

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.47522	-0.30245	-1.77767
y	-1.48940	-0.14940	-1.63880
z	-0.10353	0.10363	0.00010
μ [Debye]			6.14557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01051325	Eh
Dispersion correction	-0.00742938	Eh
Final Single Point Energy	-533.95852282	Eh
CPCM Dielectric	-0.06322728	Eh
Nuclear Repulsion	391.41667931	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF60_orca
O	0.712981	-1.638596	-1.974448
H	0.993496	-1.562098	-2.891617
H	-0.122987	-1.129716	-1.931979
H	1.439157	1.047029	-0.650008
O	-2.259337	-0.955899	0.777174
H	-1.827085	-1.814158	0.832897
O	-0.093828	2.092989	-0.495805
H	-0.274658	1.835813	0.423479
H	-1.683540	-0.356040	1.301299
H	-0.642893	1.473725	-1.008248
O	2.136328	0.362125	-0.662906
H	1.708285	-0.385951	-1.128834
O	-1.510722	-0.064267	-1.645614
H	-1.870126	-0.407320	-0.791587
H	-2.247027	-0.063868	-2.265444
O	1.860926	-0.335686	1.925757
H	2.031925	-0.112566	0.977928
H	1.705292	-1.285249	1.925802
O	-0.568548	0.780620	2.012264
H	-0.757832	1.114624	2.894659
H	0.324605	0.357643	2.064268

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	0.979594
O1	H2	0.962154
H4	O11	0.977398
O5	H9	0.982894
O5	H6	0.962577
O7	H8	0.971557
O7	H10	0.973426
O11	H12	0.979759
O13	H15	0.962463
O13	H14	0.988038
O16	H17	0.988637
O16	H18	0.962233
O19	H20	0.962293
O19	H21	0.989614

Solvation input


CPCM Dielectric	-0.06322832Eh
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	-534.01051548	Eh
Nuclear Repulsion	391.34545243	Eh
Electronic Energy	-925.35596791	Eh
One Electron Energy	-1515.54462972	Eh
Two Electron Energy	590.18866180	Eh
Potential Energy	-1064.68163886	Eh
Kinetic Energy	530.67112338	Eh
Virial Ratio	2.00629277

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.48076	-0.30466	-1.78542
y	-1.47386	-0.14893	-1.62279
z	-0.10007	0.10466	0.00459
μ [Debye]			6.13263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01051548	Eh
Dispersion correction	-0.00742602	Eh
Final Single Point Energy	-533.95854063	Eh
CPCM Dielectric	-0.06322832	Eh
Nuclear Repulsion	391.34545243	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF60_orca
O	0.712981	-1.638596	-1.974448
H	0.993496	-1.562098	-2.891617
H	-0.122987	-1.129716	-1.931979
H	1.439157	1.047029	-0.650008
O	-2.259337	-0.955899	0.777174
H	-1.827085	-1.814158	0.832897
O	-0.093828	2.092989	-0.495805
H	-0.274658	1.835813	0.423479
H	-1.683540	-0.356040	1.301299
H	-0.642893	1.473725	-1.008248
O	2.136328	0.362125	-0.662906
H	1.708285	-0.385951	-1.128834
O	-1.510722	-0.064267	-1.645614
H	-1.870126	-0.407320	-0.791587
H	-2.247027	-0.063868	-2.265444
O	1.860926	-0.335686	1.925757
H	2.031925	-0.112566	0.977928
H	1.705292	-1.285249	1.925802
O	-0.568548	0.780620	2.012264
H	-0.757832	1.114624	2.894659
H	0.324605	0.357643	2.064268

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	0.979594
O1	H2	0.962154
H4	O11	0.977398
O5	H9	0.982894
O5	H6	0.962577
O7	H8	0.971557
O7	H10	0.973426
O11	H12	0.979759
O13	H15	0.962463
O13	H14	0.988038
O16	H17	0.988637
O16	H18	0.962233
O19	H20	0.962293
O19	H21	0.989614

Solvation input


CPCM Dielectric	-0.06322978Eh
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	-534.01050923	Eh
Nuclear Repulsion	391.34545243	Eh
Electronic Energy	-925.35596167	Eh
One Electron Energy	-1515.54461537	Eh
Two Electron Energy	590.18865371	Eh
Potential Energy	-1064.68153635	Eh
Kinetic Energy	530.67102711	Eh
Virial Ratio	2.00629294

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.48076	-0.30523	-1.78599
y	-1.47386	-0.14951	-1.62338
z	-0.10007	0.10458	0.00451
μ [Debye]			6.13471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01050923	Eh
Dispersion correction	-0.00742602	Eh
Final Single Point Energy	-533.95853439	Eh
CPCM Dielectric	-0.06322978	Eh
Nuclear Repulsion	391.34545243	Eh

Report data

This HTML file

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