/7H2O/7H2O-solo/water CONF41

Title:	/7H2O/7H2O-solo/water CONF41_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496099
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 CONF41_orca
O	-1.156714	2.585693	-0.609085
H	-0.480316	2.349588	0.069625
H	-0.662085	2.676372	-1.434162
H	2.908724	-0.119807	-0.755356
O	-1.880121	-0.034195	-0.865500
H	-2.760601	-0.118563	-1.249113
O	1.104018	-2.223356	1.297414
H	1.591523	-2.164528	2.138581
H	-1.704045	0.935674	-0.810751
H	1.528073	-1.553095	0.714835
O	2.025199	-0.220727	-0.376208
H	1.427391	-0.468620	-1.127829
O	0.236732	-1.089256	-2.242410
H	-0.573126	-0.732835	-1.802351
H	0.259945	-2.036012	-1.992805
O	-1.063800	-0.573959	1.858641
H	-1.458850	-0.452380	0.982348
H	-0.333212	-1.207689	1.701551
O	0.620646	1.660587	1.242749
H	1.212267	1.153857	0.655912
H	0.020886	0.972854	1.603361

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	0.986867
O1	H3	0.966247
H4	O11	0.966724
O5	H9	0.987242
O5	H6	0.964117
O7	H10	0.984109
O7	H8	0.974004
O11	H12	0.991846
O13	H15	0.979382
O13	H14	0.988209
O16	H17	0.968884
O16	H18	0.979821
O19	H21	0.981188
O19	H20	0.975279

Solvation input


CPCM Dielectric	-0.06427425Eh
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	-534.00818586	Eh
Nuclear Repulsion	391.07941251	Eh
Electronic Energy	-925.08759837	Eh
One Electron Energy	-1514.96301307	Eh
Two Electron Energy	589.87541470	Eh
Potential Energy	-1064.54251681	Eh
Kinetic Energy	530.53433096	Eh
Virial Ratio	2.00654784

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.00271	0.08186	1.08457
y	-0.81135	-0.06509	-0.87644
z	-1.59593	-0.34199	-1.93792
μ [Debye]			6.06843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00818586	Eh
Dispersion correction	-0.00750541	Eh
Final Single Point Energy	-533.9570998	Eh
CPCM Dielectric	-0.06427425	Eh
Nuclear Repulsion	391.07941251	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF41_orca
O	-1.154823	2.566165	-0.614697
H	-0.478385	2.340335	0.065490
H	-0.650855	2.694237	-1.425858
H	2.900833	-0.138786	-0.743093
O	-1.883588	-0.039443	-0.865895
H	-2.764857	-0.123742	-1.243709
O	1.109419	-2.211928	1.306210
H	1.606132	-2.163838	2.130490
H	-1.702345	0.928616	-0.824010
H	1.542366	-1.555843	0.721599
O	2.011559	-0.210680	-0.379266
H	1.430636	-0.475688	-1.131895
O	0.237168	-1.077846	-2.231598
H	-0.576496	-0.732334	-1.800917
H	0.250882	-2.014868	-2.001002
O	-1.060043	-0.557688	1.852428
H	-1.473458	-0.462430	0.979058
H	-0.339225	-1.202627	1.700410
O	0.619149	1.658639	1.241206
H	1.211230	1.149198	0.660271
H	0.026695	0.970802	1.602365

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	0.985506
O1	H3	0.963519
H4	O11	0.963508
O5	H9	0.985770
O5	H6	0.962541
O7	H10	0.979623
O7	H8	0.963574
O11	H12	0.986991
O13	H15	0.965077
O13	H14	0.983318
O16	H17	0.970959
O16	H18	0.979099
O19	H21	0.977014
O19	H20	0.973435

Solvation input


CPCM Dielectric	-0.06313276Eh
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	-534.00915459	Eh
Nuclear Repulsion	392.22338545	Eh
Electronic Energy	-926.23254004	Eh
One Electron Energy	-1517.28901925	Eh
Two Electron Energy	591.05647921	Eh
Potential Energy	-1064.65955235	Eh
Kinetic Energy	530.65039776	Eh
Virial Ratio	2.00632951

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.02003	0.07432	1.09435
y	-0.86682	-0.07045	-0.93728
z	-1.60444	-0.33837	-1.94281
μ [Debye]			6.14811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00915459	Eh
Dispersion correction	-0.00752153	Eh
Final Single Point Energy	-533.95793927	Eh
CPCM Dielectric	-0.06313276	Eh
Nuclear Repulsion	392.22338545	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF41_orca
O	-1.151292	2.550286	-0.619218
H	-0.476689	2.326199	0.063192
H	-0.640014	2.703432	-1.421200
H	2.897330	-0.160295	-0.742797
O	-1.888776	-0.045824	-0.867698
H	-2.772169	-0.127452	-1.240036
O	1.116882	-2.210264	1.314223
H	1.619730	-2.162416	2.131621
H	-1.702745	0.921689	-0.826756
H	1.542698	-1.553691	0.728357
O	2.007626	-0.206987	-0.377862
H	1.418652	-0.461853	-1.126121
O	0.239670	-1.067737	-2.229398
H	-0.575371	-0.723920	-1.803437
H	0.246058	-2.003388	-2.008791
O	-1.063747	-0.553017	1.848968
H	-1.472788	-0.459629	0.973149
H	-0.336197	-1.190601	1.701761
O	0.621286	1.654287	1.244191
H	1.209757	1.144872	0.659969
H	0.021518	0.967253	1.593482

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	0.985387
O1	H3	0.963345
H4	O11	0.962773
O5	H9	0.986086
O5	H6	0.962124
O7	H10	0.977572
O7	H8	0.960877
O11	H12	0.985768
O13	H15	0.961328
O13	H14	0.981807
O16	H17	0.971131
O16	H18	0.978526
O19	H21	0.976597
O19	H20	0.973199

Solvation input


CPCM Dielectric	-0.06310939Eh
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	-534.00937532	Eh
Nuclear Repulsion	392.62803796	Eh
Electronic Energy	-926.63741328	Eh
One Electron Energy	-1518.05652640	Eh
Two Electron Energy	591.41911312	Eh
Potential Energy	-1064.67703100	Eh
Kinetic Energy	530.66765568	Eh
Virial Ratio	2.00629720

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.01254	0.06888	1.08142
y	-0.85008	-0.07087	-0.92095
z	-1.61813	-0.34197	-1.96010
μ [Debye]			6.15283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00937532	Eh
Dispersion correction	-0.00753902	Eh
Final Single Point Energy	-533.95807014	Eh
CPCM Dielectric	-0.06310939	Eh
Nuclear Repulsion	392.62803796	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF41_orca
O	-1.148581	2.535391	-0.624287
H	-0.475593	2.314040	0.060669
H	-0.632402	2.706197	-1.419075
H	2.897388	-0.178998	-0.736865
O	-1.897280	-0.050357	-0.867019
H	-2.782734	-0.130403	-1.234658
O	1.123695	-2.206154	1.323994
H	1.636492	-2.158652	2.135189
H	-1.703973	0.916972	-0.834493
H	1.542434	-1.550522	0.732882
O	2.004329	-0.200088	-0.377001
H	1.416164	-0.464601	-1.123260
O	0.238552	-1.051100	-2.229327
H	-0.580214	-0.716586	-1.804097
H	0.244436	-1.990504	-2.025011
O	-1.065150	-0.543593	1.843211
H	-1.474168	-0.458892	0.965964
H	-0.339311	-1.184290	1.703961
O	0.621331	1.651039	1.244337
H	1.212798	1.140291	0.663761
H	0.022319	0.962825	1.593651

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	0.985431
O1	H3	0.962966
H4	O11	0.963069
O5	H9	0.986991
O5	H6	0.962078
O7	H10	0.977041
O7	H8	0.960861
O11	H12	0.986310
O13	H15	0.961384
O13	H14	0.981376
O16	H17	0.971613
O16	H18	0.978123
O19	H21	0.976972
O19	H20	0.973532

Solvation input


CPCM Dielectric	-0.06295297Eh
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	-534.00961022	Eh
Nuclear Repulsion	392.97317068	Eh
Electronic Energy	-926.98278090	Eh
One Electron Energy	-1518.77449158	Eh
Two Electron Energy	591.79171068	Eh
Potential Energy	-1064.68181605	Eh
Kinetic Energy	530.67220583	Eh
Virial Ratio	2.00628901

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.02368	0.06089	1.08457
y	-0.88513	-0.07145	-0.95658
z	-1.62243	-0.34461	-1.96705
μ [Debye]			6.20564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00961022	Eh
Dispersion correction	-0.00754795	Eh
Final Single Point Energy	-533.958145	Eh
CPCM Dielectric	-0.06295297	Eh
Nuclear Repulsion	392.97317068	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF41_orca
O	-1.143319	2.519304	-0.629849
H	-0.470809	2.300179	0.056926
H	-0.626420	2.700782	-1.420340
H	2.897698	-0.200028	-0.732689
O	-1.906561	-0.054370	-0.867091
H	-2.795093	-0.133133	-1.228045
O	1.131069	-2.202124	1.336069
H	1.652828	-2.152404	2.142468
H	-1.709673	0.913139	-0.835554
H	1.542149	-1.546479	0.739057
O	2.003896	-0.198536	-0.375138
H	1.409633	-0.456653	-1.120232
O	0.238745	-1.030655	-2.230676
H	-0.586226	-0.708800	-1.805917
H	0.246103	-1.976227	-2.047746
O	-1.067356	-0.534442	1.837144
H	-1.473585	-0.455976	0.957638
H	-0.344245	-1.179491	1.707416
O	0.622787	1.646437	1.245416
H	1.217236	1.134707	0.667723
H	0.020551	0.958140	1.592052

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	0.985873
O1	H3	0.961767
H4	O11	0.962667
O5	H9	0.987843
O5	H6	0.962279
O7	H10	0.977384
O7	H8	0.961761
O11	H12	0.987389
O13	H15	0.963132
O13	H14	0.982134
O16	H17	0.971962
O16	H18	0.977654
O19	H21	0.978058
O19	H20	0.974149

Solvation input


CPCM Dielectric	-0.06279882Eh
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	-534.00982133	Eh
Nuclear Repulsion	393.26253887	Eh
Electronic Energy	-927.27236020	Eh
One Electron Energy	-1519.37772091	Eh
Two Electron Energy	592.10536071	Eh
Potential Energy	-1064.67684961	Eh
Kinetic Energy	530.66702828	Eh
Virial Ratio	2.00629923

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.01683	0.05266	1.06949
y	-0.91016	-0.07023	-0.98039
z	-1.63059	-0.34937	-1.97996
μ [Debye]			6.23918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00982133	Eh
Dispersion correction	-0.00755738	Eh
Final Single Point Energy	-533.95819238	Eh
CPCM Dielectric	-0.06279882	Eh
Nuclear Repulsion	393.26253887	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF41_orca
O	-1.139284	2.509282	-0.631490
H	-0.465943	2.291547	0.055515
H	-0.625325	2.691676	-1.423517
H	2.898152	-0.212444	-0.729120
O	-1.912391	-0.056894	-0.864995
H	-2.802610	-0.135214	-1.222082
O	1.135877	-2.199365	1.341681
H	1.655921	-2.142969	2.148967
H	-1.712767	0.910921	-0.837660
H	1.541575	-1.540394	0.743539
O	2.003640	-0.201314	-0.375827
H	1.409076	-0.457014	-1.122856
O	0.236036	-1.015628	-2.236448
H	-0.590278	-0.701618	-1.807055
H	0.251818	-1.962207	-2.060735
O	-1.069756	-0.531447	1.835334
H	-1.473096	-0.453412	0.954490
H	-0.346653	-1.176652	1.710096
O	0.623699	1.642279	1.246578
H	1.221252	1.132205	0.670388
H	0.019538	0.953151	1.590615

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	0.986292
O1	H3	0.961628
H4	O11	0.961817
O5	H9	0.988566
O5	H6	0.962359
O7	H10	0.978063
O7	H8	0.961944
O11	H12	0.988403
O13	H15	0.962879
O13	H14	0.982739
O16	H17	0.971936
O16	H18	0.977165
O19	H21	0.978912
O19	H20	0.974289

Solvation input


CPCM Dielectric	-0.06285814Eh
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	-534.00992672	Eh
Nuclear Repulsion	393.41337398	Eh
Electronic Energy	-927.42330070	Eh
One Electron Energy	-1519.67504999	Eh
Two Electron Energy	592.25174929	Eh
Potential Energy	-1064.67173551	Eh
Kinetic Energy	530.66180879	Eh
Virial Ratio	2.00630933

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.01966	0.04889	1.06854
y	-0.91248	-0.06688	-0.97936
z	-1.63066	-0.35147	-1.98213
μ [Debye]			6.24154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00992672	Eh
Dispersion correction	-0.00756357	Eh
Final Single Point Energy	-533.95820888	Eh
CPCM Dielectric	-0.06285814	Eh
Nuclear Repulsion	393.41337398	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF41_orca
O	-1.139284	2.509282	-0.631490
H	-0.465943	2.291547	0.055515
H	-0.625325	2.691676	-1.423517
H	2.898152	-0.212444	-0.729120
O	-1.912391	-0.056894	-0.864995
H	-2.802610	-0.135214	-1.222082
O	1.135877	-2.199365	1.341681
H	1.655921	-2.142969	2.148967
H	-1.712767	0.910921	-0.837660
H	1.541575	-1.540394	0.743539
O	2.003640	-0.201314	-0.375827
H	1.409076	-0.457014	-1.122856
O	0.236036	-1.015628	-2.236448
H	-0.590278	-0.701618	-1.807055
H	0.251818	-1.962207	-2.060735
O	-1.069756	-0.531447	1.835334
H	-1.473096	-0.453412	0.954490
H	-0.346653	-1.176652	1.710096
O	0.623699	1.642279	1.246578
H	1.221252	1.132205	0.670388
H	0.019538	0.953151	1.590615

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	0.986292
O1	H3	0.961628
H4	O11	0.961817
O5	H9	0.988566
O5	H6	0.962359
O7	H10	0.978063
O7	H8	0.961944
O11	H12	0.988403
O13	H15	0.962879
O13	H14	0.982739
O16	H17	0.971936
O16	H18	0.977165
O19	H21	0.978912
O19	H20	0.974289

Solvation input


CPCM Dielectric	-0.06285947Eh
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	-534.00994527	Eh
Nuclear Repulsion	393.41337398	Eh
Electronic Energy	-927.42331926	Eh
One Electron Energy	-1519.67648269	Eh
Two Electron Energy	592.25316344	Eh
Potential Energy	-1064.67303025	Eh
Kinetic Energy	530.66308497	Eh
Virial Ratio	2.00630694

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.01966	0.04890	1.06855
y	-0.91248	-0.06684	-0.97931
z	-1.63066	-0.35161	-1.98227
μ [Debye]			6.24179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00994527	Eh
Dispersion correction	-0.00756357	Eh
Final Single Point Energy	-533.95822743	Eh
CPCM Dielectric	-0.06285947	Eh
Nuclear Repulsion	393.41337398	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