/7H2O/7H2O-BF3/water CONF93

Title:	/7H2O/7H2O-BF3/water CONF93_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496505
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14BF3O7
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]

25
/7H2O/7H2O-BF3/water CONF93_orca
O	0.755518	2.063024	0.393899
H	0.398429	1.950570	1.363567
H	1.694778	1.627144	0.332926
H	1.686735	-3.522934	-2.262462
O	-2.759485	1.456214	2.247815
H	-2.737256	0.801310	1.537117
O	-0.655769	0.537537	-1.120521
H	0.155140	1.513204	-0.211775
H	-3.032954	2.271289	1.811155
H	-1.253892	0.983683	-1.728269
O	1.652445	-3.071825	-1.412335
H	0.710122	-2.985944	-1.233271
O	-0.148677	1.781047	2.717597
H	-1.125366	1.666535	2.588369
H	0.163669	0.924465	3.029698
O	2.986051	0.924752	0.130018
H	2.773873	0.368964	-0.667273
H	3.076809	0.293425	0.855697
O	2.186152	-0.431213	-2.015825
H	2.048887	-1.373617	-1.782822
H	1.293804	-0.064633	-2.040651
B	-1.203387	-0.680288	-0.545039
F	-1.371832	-1.678504	-1.517246
F	-0.313630	-1.133601	0.428429
F	-2.465828	-0.448714	0.053205

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	1.037265
O1	H2	1.039430
O1	H8	1.014690
H4	O11	0.963011
O5	H9	0.964264
O5	H6	0.966688
O7	H10	0.962369
O7	B22	1.454016
O11	H12	0.963022
O13	H15	0.963691
O13	H14	0.991834
O16	H18	0.966137
O16	H17	0.994783
O19	H20	0.980437
O19	H21	0.965030
B22	F25	1.416079
B22	F23	1.403565
B22	F24	1.394561

Solvation input


CPCM Dielectric	-0.07451136Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.01901136	Eh
Nuclear Repulsion	793.61953088	Eh
Electronic Energy	-1651.63854224	Eh
One Electron Energy	-2770.58418860	Eh
Two Electron Energy	1118.94564635	Eh
Potential Energy	-1710.74078025	Eh
Kinetic Energy	852.72176888	Eh
Virial Ratio	2.00621216

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.39314	-11.31447	0.07867
y	8.39557	-7.54237	0.85320
z	3.32500	-3.27633	0.04867
μ [Debye]			2.18138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01901136	Eh
Dispersion correction	-0.0096579	Eh
Final Single Point Energy	-857.94654241	Eh
CPCM Dielectric	-0.07451136	Eh
Nuclear Repulsion	793.61953088	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF93_orca
O	0.755312	2.064634	0.393817
H	0.396501	1.952432	1.363355
H	1.694934	1.628151	0.334422
H	1.681865	-3.519586	-2.271194
O	-2.761245	1.458859	2.246819
H	-2.737793	0.802441	1.536778
O	-0.652270	0.536864	-1.120894
H	0.155519	1.512384	-0.211411
H	-3.034044	2.272477	1.809188
H	-1.251365	0.981663	-1.729853
O	1.652099	-3.076094	-1.417288
H	0.710803	-2.987904	-1.233604
O	-0.150016	1.779748	2.716944
H	-1.126835	1.666544	2.588786
H	0.161470	0.922136	3.028260
O	2.986952	0.926724	0.130829
H	2.776328	0.372712	-0.668074
H	3.078211	0.295813	0.854386
O	2.185570	-0.432337	-2.012078
H	2.049096	-1.376127	-1.783927
H	1.291823	-0.067198	-2.034530
B	-1.200936	-0.680688	-0.542944
F	-1.373267	-1.681711	-1.512514
F	-0.310378	-1.132749	0.431539
F	-2.464011	-0.447300	0.055146

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	1.037755
O1	H2	1.039874
O1	H8	1.015398
H4	O11	0.962666
O5	H9	0.963283
O5	H6	0.967260
O7	H10	0.963116
O7	B22	1.455161
O11	H12	0.963097
O13	H15	0.964074
O13	H14	0.991673
O16	H18	0.964319
O16	H17	0.994755
O19	H20	0.980519
O19	H21	0.965720
B22	F25	1.416877
B22	F23	1.404212
B22	F24	1.395374

Solvation input


CPCM Dielectric	-0.07439521Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.01901453	Eh
Nuclear Repulsion	793.52599582	Eh
Electronic Energy	-1651.54501035	Eh
One Electron Energy	-2770.38722317	Eh
Two Electron Energy	1118.84221282	Eh
Potential Energy	-1710.73242499	Eh
Kinetic Energy	852.71341045	Eh
Virial Ratio	2.00622202

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.37745	-11.30402	0.07343
y	8.40095	-7.54345	0.85750
z	3.29751	-3.25948	0.03803
μ [Debye]			2.18969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01901453	Eh
Dispersion correction	-0.00965912	Eh
Final Single Point Energy	-857.94654211	Eh
CPCM Dielectric	-0.07439521	Eh
Nuclear Repulsion	793.52599582	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF93_orca
O	0.755339	2.067861	0.395004
H	0.396571	1.947233	1.364082
H	1.696936	1.634995	0.332546
H	1.680997	-3.524922	-2.279697
O	-2.764009	1.461493	2.244289
H	-2.740366	0.806616	1.532206
O	-0.647824	0.536326	-1.117225
H	0.157643	1.513861	-0.212325
H	-3.037144	2.275750	1.809672
H	-1.247744	0.978271	-1.728541
O	1.646414	-3.078902	-1.427676
H	0.704511	-2.993483	-1.246476
O	-0.152513	1.778208	2.716014
H	-1.129203	1.666304	2.587310
H	0.157198	0.920039	3.028511
O	2.988712	0.931530	0.128307
H	2.774005	0.371577	-0.665185
H	3.083565	0.307947	0.855876
O	2.185699	-0.434873	-2.008518
H	2.046336	-1.377877	-1.779243
H	1.291668	-0.068639	-2.030475
B	-1.196689	-0.681949	-0.537599
F	-1.370022	-1.684556	-1.506155
F	-0.304582	-1.132488	0.437376
F	-2.461204	-0.448451	0.059788

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	H8	1.016369
O1	H3	1.038209
O1	H2	1.040374
H4	O11	0.962325
O5	H9	0.962553
O5	H6	0.967722
O7	B22	1.456507
O7	H10	0.963808
O11	H12	0.962970
O13	H15	0.964380
O13	H14	0.991469
O16	H18	0.962917
O16	H17	0.994624
O19	H20	0.980431
O19	H21	0.966385
B22	F25	1.417882
B22	F23	1.404765
B22	F24	1.396215

Solvation input


CPCM Dielectric	-0.07437528Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.01907239	Eh
Nuclear Repulsion	793.51373305	Eh
Electronic Energy	-1651.53280544	Eh
One Electron Energy	-2770.36712294	Eh
Two Electron Energy	1118.83431749	Eh
Potential Energy	-1710.72529617	Eh
Kinetic Energy	852.70622378	Eh
Virial Ratio	2.00623057

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.34306	-11.27771	0.06535
y	8.40858	-7.55607	0.85251
z	3.25251	-3.22032	0.03219
μ [Debye]			2.17481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01907239	Eh
Dispersion correction	-0.00966124	Eh
Final Single Point Energy	-857.94658114	Eh
CPCM Dielectric	-0.07437528	Eh
Nuclear Repulsion	793.51373305	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF93_orca
O	0.755488	2.069980	0.394827
H	0.394961	1.952890	1.364029
H	1.696455	1.635595	0.334872
H	1.677055	-3.525789	-2.289488
O	-2.766344	1.464059	2.242370
H	-2.742111	0.809015	1.530498
O	-0.643970	0.534383	-1.114529
H	0.157829	1.513366	-0.210901
H	-3.039083	2.278498	1.807583
H	-1.243893	0.974505	-1.727187
O	1.642846	-3.082870	-1.435781
H	0.701147	-2.996763	-1.254032
O	-0.154096	1.776568	2.714762
H	-1.131023	1.666750	2.585961
H	0.154107	0.917018	3.024928
O	2.989906	0.935774	0.127837
H	2.775110	0.374177	-0.664487
H	3.087775	0.313906	0.856701
O	2.184859	-0.436208	-2.004316
H	2.046003	-1.380255	-1.778671
H	1.290268	-0.071193	-2.025088
B	-1.193315	-0.683345	-0.533198
F	-1.366956	-1.686906	-1.500707
F	-0.300692	-1.132796	0.441913
F	-2.458058	-0.448499	0.063885

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	H8	1.016819
O1	H3	1.038125
O1	H2	1.040693
H4	O11	0.962374
O5	H9	0.962672
O5	H6	0.967694
O7	B22	1.456910
O7	H10	0.963828
O11	H12	0.962935
O13	H15	0.964375
O13	H14	0.991482
O16	H18	0.963089
O16	H17	0.994639
O19	H20	0.980521
O19	H21	0.966416
B22	F25	1.418180
B22	F23	1.404763
B22	F24	1.396289

Solvation input


CPCM Dielectric	-0.07428328Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.01912751	Eh
Nuclear Repulsion	793.58917385	Eh
Electronic Energy	-1651.60830136	Eh
One Electron Energy	-2770.52106817	Eh
Two Electron Energy	1118.91276681	Eh
Potential Energy	-1710.72325492	Eh
Kinetic Energy	852.70412741	Eh
Virial Ratio	2.00623311

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.31297	-11.25589	0.05707
y	8.41903	-7.56361	0.85541
z	3.21230	-3.18894	0.02336
μ [Debye]			2.17993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01912751	Eh
Dispersion correction	-0.00966423	Eh
Final Single Point Energy	-857.9465764	Eh
CPCM Dielectric	-0.07428328	Eh
Nuclear Repulsion	793.58917385	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF93_orca
O	0.754651	2.072626	0.395329
H	0.395032	1.951062	1.364436
H	1.697641	1.643510	0.333294
H	1.668768	-3.524534	-2.306367
O	-2.770068	1.468580	2.239499
H	-2.744305	0.811998	1.529461
O	-0.638757	0.530470	-1.110603
H	0.159491	1.513402	-0.211029
H	-3.041890	2.282637	1.802266
H	-1.238674	0.968497	-1.724171
O	1.637899	-3.090053	-1.447858
H	0.696819	-3.000965	-1.263964
O	-0.157071	1.775877	2.713139
H	-1.134199	1.667848	2.583482
H	0.149227	0.916108	3.023980
O	2.991218	0.941909	0.129160
H	2.779183	0.380419	-0.664134
H	3.088447	0.319648	0.858927
O	2.183803	-0.438340	-1.997655
H	2.045987	-1.384314	-1.778615
H	1.288974	-0.074607	-2.016694
B	-1.188033	-0.686033	-0.526677
F	-1.362753	-1.690591	-1.492439
F	-0.295194	-1.134364	0.448050
F	-2.451971	-0.448952	0.070833

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	H8	1.017161
O1	H3	1.037892
O1	H2	1.040804
H4	O11	0.962686
O5	H9	0.963197
O5	H6	0.967428
O7	B22	1.456899
O7	H10	0.963449
O11	H12	0.963008
O13	H15	0.964180
O13	H14	0.991595
O16	H18	0.963962
O16	H17	0.994759
O19	H20	0.980734
O19	H21	0.966118
B22	F25	1.418014
B22	F23	1.404407
B22	F24	1.395799

Solvation input


CPCM Dielectric	-0.07414679Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.01922820	Eh
Nuclear Repulsion	793.72468032	Eh
Electronic Energy	-1651.74390851	Eh
One Electron Energy	-2770.79221644	Eh
Two Electron Energy	1119.04830792	Eh
Potential Energy	-1710.72393965	Eh
Kinetic Energy	852.70471145	Eh
Virial Ratio	2.00623254

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.26948	-11.22104	0.04844
y	8.44169	-7.57701	0.86468
z	3.14585	-3.14325	0.00260
μ [Debye]			2.20129

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.0192282	Eh
Dispersion correction	-0.00966785	Eh
Final Single Point Energy	-857.94657974	Eh
CPCM Dielectric	-0.07414679	Eh
Nuclear Repulsion	793.72468032	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF93_orca
O	0.754651	2.072626	0.395329
H	0.395032	1.951062	1.364436
H	1.697641	1.643510	0.333294
H	1.668768	-3.524534	-2.306367
O	-2.770068	1.468580	2.239499
H	-2.744305	0.811998	1.529461
O	-0.638757	0.530470	-1.110603
H	0.159491	1.513402	-0.211029
H	-3.041890	2.282637	1.802266
H	-1.238674	0.968497	-1.724171
O	1.637899	-3.090053	-1.447858
H	0.696819	-3.000965	-1.263964
O	-0.157071	1.775877	2.713139
H	-1.134199	1.667848	2.583482
H	0.149227	0.916108	3.023980
O	2.991218	0.941909	0.129160
H	2.779183	0.380419	-0.664134
H	3.088447	0.319648	0.858927
O	2.183803	-0.438340	-1.997655
H	2.045987	-1.384314	-1.778615
H	1.288974	-0.074607	-2.016694
B	-1.188033	-0.686033	-0.526677
F	-1.362753	-1.690591	-1.492439
F	-0.295194	-1.134364	0.448050
F	-2.451971	-0.448952	0.070833

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	H8	1.017161
O1	H3	1.037892
O1	H2	1.040804
H4	O11	0.962686
O5	H9	0.963197
O5	H6	0.967428
O7	B22	1.456899
O7	H10	0.963449
O11	H12	0.963008
O13	H15	0.964180
O13	H14	0.991595
O16	H18	0.963962
O16	H17	0.994759
O19	H20	0.980734
O19	H21	0.966118
B22	F25	1.418014
B22	F23	1.404407
B22	F24	1.395799

Solvation input


CPCM Dielectric	-0.07415655Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.01923850	Eh
Nuclear Repulsion	793.72468032	Eh
Electronic Energy	-1651.74391881	Eh
One Electron Energy	-2770.79138030	Eh
Two Electron Energy	1119.04746149	Eh
Potential Energy	-1710.72339218	Eh
Kinetic Energy	852.70415368	Eh
Virial Ratio	2.00623321

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.26948	-11.22134	0.04814
y	8.44169	-7.57706	0.86463
z	3.14585	-3.14321	0.00264
μ [Debye]			2.20113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.0192385	Eh
Dispersion correction	-0.00966785	Eh
Final Single Point Energy	-857.94659004	Eh
CPCM Dielectric	-0.07415655	Eh
Nuclear Repulsion	793.72468032	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

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances