/7H2O/7H2O-solo/water CONF120

Title:	/7H2O/7H2O-solo/water CONF120_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496017
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 CONF120_orca
O	-0.248532	0.620087	-1.059030
H	0.101511	-0.289031	-1.157585
H	0.525712	1.223697	-1.112022
H	1.600677	3.148950	-1.013009
O	-1.794635	-2.417695	0.503772
H	-2.260821	-1.624753	0.165022
O	-2.920985	-0.131121	-0.587032
H	-2.066952	0.284603	-0.796138
H	-2.268778	-3.160291	0.120380
H	-3.236998	-0.463468	-1.432567
O	1.941443	2.249442	-0.997372
H	2.153969	2.082978	-0.051968
O	0.485543	-2.051467	-0.996508
H	1.211440	-2.024063	-0.366650
H	-0.302001	-2.255611	-0.448492
O	-0.057501	0.373883	1.717620
H	0.183177	-0.553421	1.804178
H	-0.210231	0.487283	0.756422
O	2.359661	1.667791	1.645527
H	1.500811	1.204726	1.760161
H	3.011713	0.960375	1.630628

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	0.979152
O1	H3	0.983162
H4	O11	0.962019
O5	H9	0.960859
O5	H6	0.980223
O7	H8	0.972586
O7	H10	0.961898
O11	H12	0.983192
O13	H14	0.961456
O13	H15	0.980929
O16	H18	0.979841
O16	H17	0.961931
O19	H21	0.962201
O19	H20	0.982443

Solvation input


CPCM Dielectric	-0.07164731Eh
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	-534.00248008	Eh
Nuclear Repulsion	377.86654412	Eh
Electronic Energy	-911.86902420	Eh
One Electron Energy	-1488.38049800	Eh
Two Electron Energy	576.51147380	Eh
Potential Energy	-1064.68880271	Eh
Kinetic Energy	530.68632263	Eh
Virial Ratio	2.00624881

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.34397	-0.08450	0.25946
y	-1.33166	-0.04208	-1.37374
z	-0.49575	0.03196	-0.46379
μ [Debye]			3.74394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00248008	Eh
Dispersion correction	-0.00717946	Eh
Final Single Point Energy	-533.95464189	Eh
CPCM Dielectric	-0.07164731	Eh
Nuclear Repulsion	377.86654412	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF120_orca
O	-0.250031	0.618600	-1.058768
H	0.101577	-0.290281	-1.156257
H	0.523681	1.223947	-1.113745
H	1.600430	3.149414	-1.013140
O	-1.796732	-2.419653	0.503173
H	-2.261364	-1.624661	0.166813
O	-2.920749	-0.132191	-0.587129
H	-2.065865	0.283984	-0.793709
H	-2.269606	-3.161014	0.113444
H	-3.235906	-0.461984	-1.434288
O	1.940494	2.249555	-0.997546
H	2.154411	2.083676	-0.052321
O	0.487440	-2.050714	-0.994042
H	1.207980	-2.020223	-0.357103
H	-0.305548	-2.257582	-0.453333
O	-0.053310	0.374614	1.717346
H	0.181670	-0.554707	1.805074
H	-0.211333	0.486521	0.756964
O	2.360375	1.669361	1.644699
H	1.504474	1.200926	1.759025
H	3.016133	0.965313	1.630100

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	0.979386
O1	H3	0.983920
H4	O11	0.962098
O5	H9	0.961829
O5	H6	0.980323
O7	H8	0.972987
O7	H10	0.962167
O11	H12	0.983223
O13	H14	0.962184
O13	H15	0.981830
O16	H18	0.979708
O16	H17	0.962574
O19	H21	0.962245
O19	H20	0.982379

Solvation input


CPCM Dielectric	-0.07158853Eh
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	-534.00250647	Eh
Nuclear Repulsion	377.84968835	Eh
Electronic Energy	-911.85219482	Eh
One Electron Energy	-1488.34849376	Eh
Two Electron Energy	576.49629893	Eh
Potential Energy	-1064.67772320	Eh
Kinetic Energy	530.67521673	Eh
Virial Ratio	2.00626992

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.33774	-0.08474	0.25299
y	-1.32829	-0.04301	-1.37130
z	-0.49770	0.03245	-0.46525
μ [Debye]			3.73646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00250647	Eh
Dispersion correction	-0.00718001	Eh
Final Single Point Energy	-533.95463021	Eh
CPCM Dielectric	-0.07158853	Eh
Nuclear Repulsion	377.84968835	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF120_orca
O	-0.251854	0.616659	-1.058453
H	0.099985	-0.292575	-1.155081
H	0.522154	1.222370	-1.113867
H	1.598976	3.150074	-1.013414
O	-1.802032	-2.422100	0.499705
H	-2.265904	-1.627383	0.161521
O	-2.919414	-0.131060	-0.586851
H	-2.063101	0.283042	-0.793350
H	-2.271524	-3.164121	0.105777
H	-3.235756	-0.459464	-1.434314
O	1.938825	2.250080	-0.997937
H	2.153328	2.084570	-0.052675
O	0.486610	-2.050159	-0.988964
H	1.206941	-2.014632	-0.351388
H	-0.306220	-2.256289	-0.447089
O	-0.047842	0.373191	1.718158
H	0.184385	-0.557271	1.804700
H	-0.207170	0.486841	0.758284
O	2.362815	1.671300	1.643236
H	1.506599	1.202770	1.757473
H	3.018414	0.967080	1.629656

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	0.979711
O1	H3	0.984401
H4	O11	0.962147
O5	H9	0.962391
O5	H6	0.980368
O7	H8	0.973342
O7	H10	0.962349
O11	H12	0.983324
O13	H14	0.962622
O13	H15	0.982190
O16	H18	0.979622
O16	H17	0.962901
O19	H21	0.962248
O19	H20	0.982688

Solvation input


CPCM Dielectric	-0.07169182Eh
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	-534.00249424	Eh
Nuclear Repulsion	377.86216040	Eh
Electronic Energy	-911.86465464	Eh
One Electron Energy	-1488.37288837	Eh
Two Electron Energy	576.50823373	Eh
Potential Energy	-1064.67395551	Eh
Kinetic Energy	530.67146127	Eh
Virial Ratio	2.00627702

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.33868	-0.08416	0.25452
y	-1.32413	-0.04341	-1.36753
z	-0.50071	0.03287	-0.46784
μ [Debye]			3.73031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00249424	Eh
Dispersion correction	-0.00718161	Eh
Final Single Point Energy	-533.95456227	Eh
CPCM Dielectric	-0.07169182	Eh
Nuclear Repulsion	377.8621604	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF120_orca
O	-0.255596	0.614448	-1.057741
H	0.097289	-0.295078	-1.152327
H	0.518112	1.220916	-1.113117
H	1.595488	3.151118	-1.014183
O	-1.809196	-2.428462	0.488161
H	-2.272167	-1.630881	0.154855
O	-2.916702	-0.130047	-0.586997
H	-2.059254	0.283690	-0.791995
H	-2.281920	-3.167839	0.092750
H	-3.232640	-0.456598	-1.435409
O	1.934722	2.250849	-0.999331
H	2.151148	2.085673	-0.054246
O	0.488123	-2.044775	-0.977888
H	1.202445	-2.010164	-0.333175
H	-0.309024	-2.256189	-0.443652
O	-0.038346	0.370429	1.719386
H	0.193246	-0.560189	1.807078
H	-0.200543	0.482744	0.760000
O	2.366250	1.675806	1.640257
H	1.511833	1.203131	1.755207
H	3.024934	0.974384	1.627182

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	0.980159
O1	H3	0.984629
H4	O11	0.962177
O5	H9	0.962547
O5	H6	0.980597
O7	H8	0.973868
O7	H10	0.962422
O11	H12	0.983519
O13	H14	0.962865
O13	H15	0.982623
O16	H18	0.979461
O16	H17	0.963003
O19	H21	0.962304
O19	H20	0.983191

Solvation input


CPCM Dielectric	-0.07165518Eh
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	-534.00270037	Eh
Nuclear Repulsion	377.96303011	Eh
Electronic Energy	-911.96573048	Eh
One Electron Energy	-1488.57972909	Eh
Two Electron Energy	576.61399861	Eh
Potential Energy	-1064.67230139	Eh
Kinetic Energy	530.66960102	Eh
Virial Ratio	2.00628093

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.33331	-0.08264	0.25067
y	-1.32493	-0.04583	-1.37076
z	-0.49336	0.03465	-0.45872
μ [Debye]			3.72895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00270037	Eh
Dispersion correction	-0.00718486	Eh
Final Single Point Energy	-533.95466021	Eh
CPCM Dielectric	-0.07165518	Eh
Nuclear Repulsion	377.96303011	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF120_orca
O	-0.258639	0.610917	-1.055848
H	0.097616	-0.298267	-1.145351
H	0.512230	1.219850	-1.113332
H	1.589048	3.151374	-1.016016
O	-1.820328	-2.435939	0.476604
H	-2.278238	-1.634588	0.144478
O	-2.914709	-0.128427	-0.587858
H	-2.054803	0.282625	-0.789380
H	-2.290342	-3.171135	0.071428
H	-3.230331	-0.449591	-1.438214
O	1.928203	2.251113	-1.001895
H	2.149480	2.087011	-0.057584
O	0.489139	-2.042516	-0.963002
H	1.196042	-2.001233	-0.310961
H	-0.312605	-2.255685	-0.436213
O	-0.025884	0.366397	1.721918
H	0.204780	-0.564117	1.808522
H	-0.196838	0.477991	0.763954
O	2.370442	1.680874	1.635862
H	1.519722	1.202208	1.754484
H	3.034202	0.984163	1.622796

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	0.980583
O1	H3	0.984044
H4	O11	0.962131
O5	H9	0.962078
O5	H6	0.980894
O7	H8	0.974173
O7	H10	0.962221
O11	H12	0.983675
O13	H14	0.962587
O13	H15	0.982721
O16	H18	0.979476
O16	H17	0.962581
O19	H21	0.962369
O19	H20	0.983319

Solvation input


CPCM Dielectric	-0.07171613Eh
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	-534.00281584	Eh
Nuclear Repulsion	378.05221350	Eh
Electronic Energy	-912.05502934	Eh
One Electron Energy	-1488.75024081	Eh
Two Electron Energy	576.69521147	Eh
Potential Energy	-1064.67719657	Eh
Kinetic Energy	530.67438073	Eh
Virial Ratio	2.00627209

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.33587	-0.08069	0.25518
y	-1.31033	-0.04662	-1.35695
z	-0.49355	0.03603	-0.45752
μ [Debye]			3.69720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00281584	Eh
Dispersion correction	-0.0071888	Eh
Final Single Point Energy	-533.95468638	Eh
CPCM Dielectric	-0.07171613	Eh
Nuclear Repulsion	378.0522135	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF120_orca
O	-0.257322	0.610812	-1.053747
H	0.096801	-0.298551	-1.146238
H	0.514030	1.218546	-1.112302
H	1.586728	3.151033	-1.017788
O	-1.819903	-2.434670	0.475542
H	-2.278530	-1.633636	0.144046
O	-2.915935	-0.127715	-0.588233
H	-2.056149	0.282883	-0.789882
H	-2.288877	-3.169864	0.069877
H	-3.232210	-0.447691	-1.438709
O	1.927952	2.251614	-1.002566
H	2.147982	2.088257	-0.057991
O	0.491322	-2.044082	-0.961619
H	1.196119	-2.001737	-0.307835
H	-0.311870	-2.258314	-0.437901
O	-0.026806	0.364983	1.724164
H	0.206294	-0.565098	1.807777
H	-0.196028	0.479631	0.766385
O	2.371243	1.680281	1.635747
H	1.519688	1.203821	1.754112
H	3.033655	0.982528	1.621539

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	0.980254
O1	H3	0.983744
H4	O11	0.962092
O5	H9	0.961775
O5	H6	0.980757
O7	H8	0.973902
O7	H10	0.962145
O11	H12	0.983525
O13	H14	0.962271
O13	H15	0.982493
O16	H18	0.979347
O16	H17	0.962485
O19	H21	0.962211
O19	H20	0.982940

Solvation input


CPCM Dielectric	-0.07170889Eh
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	-534.00277855	Eh
Nuclear Repulsion	378.01091299	Eh
Electronic Energy	-912.01369154	Eh
One Electron Energy	-1488.66455831	Eh
Two Electron Energy	576.65086677	Eh
Potential Energy	-1064.68094666	Eh
Kinetic Energy	530.67816811	Eh
Virial Ratio	2.00626483

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.33006	-0.08029	0.24976
y	-1.30734	-0.04525	-1.35258
z	-0.50232	0.03548	-0.46684
μ [Debye]			3.69200

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00277855	Eh
Dispersion correction	-0.00718708	Eh
Final Single Point Energy	-533.9546928	Eh
CPCM Dielectric	-0.07170889	Eh
Nuclear Repulsion	378.01091299	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF120_orca
O	-0.257322	0.610812	-1.053747
H	0.096801	-0.298551	-1.146238
H	0.514030	1.218546	-1.112302
H	1.586728	3.151033	-1.017788
O	-1.819903	-2.434670	0.475542
H	-2.278530	-1.633636	0.144046
O	-2.915935	-0.127715	-0.588233
H	-2.056149	0.282883	-0.789882
H	-2.288877	-3.169864	0.069877
H	-3.232210	-0.447691	-1.438709
O	1.927952	2.251614	-1.002566
H	2.147982	2.088257	-0.057991
O	0.491322	-2.044082	-0.961619
H	1.196119	-2.001737	-0.307835
H	-0.311870	-2.258314	-0.437901
O	-0.026806	0.364983	1.724164
H	0.206294	-0.565098	1.807777
H	-0.196028	0.479631	0.766385
O	2.371243	1.680281	1.635747
H	1.519688	1.203821	1.754112
H	3.033655	0.982528	1.621539

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	0.980254
O1	H3	0.983744
H4	O11	0.962092
O5	H9	0.961775
O5	H6	0.980757
O7	H8	0.973902
O7	H10	0.962145
O11	H12	0.983525
O13	H14	0.962271
O13	H15	0.982493
O16	H18	0.979347
O16	H17	0.962485
O19	H21	0.962211
O19	H20	0.982940

Solvation input


CPCM Dielectric	-0.07170876Eh
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	-534.00276417	Eh
Nuclear Repulsion	378.01091299	Eh
Electronic Energy	-912.01367716	Eh
One Electron Energy	-1488.66372725	Eh
Two Electron Energy	576.65005009	Eh
Potential Energy	-1064.67993609	Eh
Kinetic Energy	530.67717192	Eh
Virial Ratio	2.00626670

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.33006	-0.08031	0.24974
y	-1.30734	-0.04526	-1.35260
z	-0.50232	0.03548	-0.46684
μ [Debye]			3.69202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00276417	Eh
Dispersion correction	-0.00718708	Eh
Final Single Point Energy	-533.95467842	Eh
CPCM Dielectric	-0.07170876	Eh
Nuclear Repulsion	378.01091299	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