/5H2O/5H2O-BF3/gas CONF36

Title:	/5H2O/5H2O-BF3/gas CONF36_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495549
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H10BF3O5
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]

19
/5H2O/5H2O-BF3/gas CONF36_orca
H	1.940042	-0.015517	-0.305957
O	0.122793	2.096906	0.952918
H	-0.619992	2.445282	0.409203
O	-1.768754	0.480003	2.243601
H	-1.452034	-0.308566	1.783258
H	-0.351015	1.641984	1.673561
H	-1.942079	0.209786	3.146358
O	1.007525	0.281009	-0.482125
H	0.697211	1.074053	0.138956
O	-2.228829	2.373364	-0.407771
H	-2.742695	1.961745	0.294672
H	-2.068705	1.656853	-1.030893
O	3.320818	-0.951519	-0.207517
H	3.187803	-1.502870	-0.987234
H	3.212675	-1.549826	0.539341
B	0.040748	-0.900954	-0.574966
F	-0.207458	-1.366013	0.728459
F	-1.119775	-0.422092	-1.148351
F	0.655306	-1.875217	-1.320712

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.994259
O2	H6	0.975077
O2	H3	0.984236
O4	H7	0.958138
O4	H5	0.966472
O8	B16	1.529808
O8	H9	1.054019
O10	H11	0.962764
O10	H12	0.962969
O13	H15	0.963049
O13	H14	0.964178
B16	F17	1.405988
B16	F19	1.372227
B16	F18	1.380179

Total SCF energy

	Value	Units
Total Energy	-705.39843431	Eh
Nuclear Repulsion	563.86388237	Eh
Electronic Energy	-1269.26231668	Eh
One Electron Energy	-2101.75512843	Eh
Two Electron Energy	832.49281176	Eh
Potential Energy	-1406.56434222	Eh
Kinetic Energy	701.16590791	Eh
Virial Ratio	2.00603641

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.66356	-0.26941	0.39414
y	9.59970	-10.11227	-0.51257
z	7.38945	-5.97307	1.41638
μ [Debye]			3.95756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.39843431	Eh
Dispersion correction	-0.0069812	Eh
Final Single Point Energy	-705.33824847	Eh
Nuclear Repulsion	563.86388237	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF36_orca
H	1.939738	-0.017076	-0.307565
O	0.122377	2.096319	0.953855
H	-0.620167	2.450787	0.414990
O	-1.769863	0.480177	2.240457
H	-1.452157	-0.309118	1.782531
H	-0.351001	1.644348	1.675948
H	-1.942275	0.212000	3.144115
O	1.007102	0.279503	-0.480599
H	0.697894	1.071337	0.142162
O	-2.222389	2.370725	-0.407749
H	-2.741764	1.966758	0.294339
H	-2.077023	1.653855	-1.034005
O	3.321232	-0.950520	-0.208080
H	3.189423	-1.498725	-0.988871
H	3.210881	-1.551757	0.533921
B	0.040896	-0.902526	-0.573916
F	-0.209514	-1.365871	0.729395
F	-1.118999	-0.425502	-1.148725
F	0.659197	-1.876307	-1.317385

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.993836
O2	H6	0.974568
O2	H3	0.983562
O4	H7	0.958250
O4	H5	0.966240
O8	B16	1.529528
O8	H9	1.053775
O10	H11	0.962220
O10	H12	0.962928
O13	H15	0.961368
O13	H14	0.963087
B16	F17	1.405707
B16	F19	1.372331
B16	F18	1.379606

Total SCF energy

	Value	Units
Total Energy	-705.39848710	Eh
Nuclear Repulsion	564.04263140	Eh
Electronic Energy	-1269.44111850	Eh
One Electron Energy	-2102.12815562	Eh
Two Electron Energy	832.68703712	Eh
Potential Energy	-1406.57633284	Eh
Kinetic Energy	701.17784574	Eh
Virial Ratio	2.00601936

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.64934	-0.27058	0.37876
y	9.61929	-10.11836	-0.49908
z	7.37924	-5.96766	1.41159
μ [Debye]			3.92550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.3984871	Eh
Dispersion correction	-0.00698101	Eh
Final Single Point Energy	-705.33826036	Eh
Nuclear Repulsion	564.0426314	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF36_orca
H	1.938890	-0.018122	-0.306622
O	0.122923	2.096555	0.955492
H	-0.617382	2.446236	0.411636
O	-1.773743	0.481397	2.239392
H	-1.453657	-0.306233	1.780316
H	-0.352417	1.644232	1.675359
H	-1.943459	0.211552	3.143068
O	1.005981	0.277997	-0.477099
H	0.697564	1.070693	0.144323
O	-2.223030	2.374087	-0.407179
H	-2.740387	1.971795	0.296595
H	-2.078232	1.656755	-1.032678
O	3.322464	-0.948583	-0.210041
H	3.193412	-1.492492	-0.993491
H	3.208459	-1.554560	0.526314
B	0.041233	-0.905037	-0.571361
F	-0.213642	-1.366028	0.731688
F	-1.117675	-0.433285	-1.150716
F	0.666296	-1.878567	-1.310142

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.993513
O2	H6	0.974039
O2	H3	0.982908
O4	H7	0.958254
O4	H5	0.966213
O8	B16	1.529442
O8	H9	1.053401
O10	H11	0.961663
O10	H12	0.962694
O13	H15	0.960429
O13	H14	0.962437
B16	F17	1.405493
B16	F19	1.372684
B16	F18	1.378865

Total SCF energy

	Value	Units
Total Energy	-705.39844965	Eh
Nuclear Repulsion	563.97222506	Eh
Electronic Energy	-1269.37067472	Eh
One Electron Energy	-2101.96786273	Eh
Two Electron Energy	832.59718801	Eh
Potential Energy	-1406.58580322	Eh
Kinetic Energy	701.18735356	Eh
Virial Ratio	2.00600566

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.64348	-0.26423	0.37925
y	9.64255	-10.13951	-0.49696
z	7.35086	-5.95281	1.39805
μ [Debye]			3.89265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.39844965	Eh
Dispersion correction	-0.00698046	Eh
Final Single Point Energy	-705.33825143	Eh
Nuclear Repulsion	563.97222506	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF36_orca
H	1.938285	-0.019189	-0.306834
O	0.123352	2.097269	0.956872
H	-0.616249	2.447855	0.412149
O	-1.775413	0.482996	2.238012
H	-1.456039	-0.304766	1.778273
H	-0.353058	1.646820	1.677445
H	-1.945306	0.212551	3.141446
O	1.004310	0.276110	-0.473874
H	0.697249	1.068694	0.147781
O	-2.222031	2.375481	-0.408223
H	-2.739909	1.976167	0.297232
H	-2.079127	1.656756	-1.032469
O	3.324156	-0.946723	-0.211389
H	3.199427	-1.485425	-0.999806
H	3.206137	-1.558793	0.520395
B	0.041065	-0.908210	-0.569112
F	-0.216296	-1.368380	0.733769
F	-1.117461	-0.439768	-1.151056
F	0.670512	-1.881056	-1.305735

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.993687
O2	H6	0.974216
O2	H3	0.983180
O4	H7	0.958226
O4	H5	0.966400
O8	B16	1.529551
O8	H9	1.053058
O10	H11	0.961933
O10	H12	0.962637
O13	H15	0.961284
O13	H14	0.962995
B16	F17	1.405521
B16	F19	1.373043
B16	F18	1.378506

Total SCF energy

	Value	Units
Total Energy	-705.39839720	Eh
Nuclear Repulsion	563.83325961	Eh
Electronic Energy	-1269.23165681	Eh
One Electron Energy	-2101.69441073	Eh
Two Electron Energy	832.46275392	Eh
Potential Energy	-1406.57980620	Eh
Kinetic Energy	701.18140900	Eh
Virial Ratio	2.00601412

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.63965	-0.26268	0.37697
y	9.67238	-10.16286	-0.49048
z	7.32940	-5.94006	1.38934
μ [Debye]			3.86565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.3983972	Eh
Dispersion correction	-0.00697745	Eh
Final Single Point Energy	-705.33824392	Eh
Nuclear Repulsion	563.83325961	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF36_orca
H	1.937336	-0.020549	-0.305445
O	0.124201	2.097687	0.958846
H	-0.614251	2.449762	0.413315
O	-1.777772	0.484790	2.236717
H	-1.457326	-0.303242	1.778086
H	-0.353755	1.647849	1.678945
H	-1.948561	0.214855	3.140141
O	1.002637	0.274074	-0.470697
H	0.696673	1.067597	0.149933
O	-2.219606	2.375460	-0.409277
H	-2.739872	1.978476	0.295915
H	-2.078181	1.655614	-1.032659
O	3.325637	-0.944587	-0.213063
H	3.206535	-1.478522	-1.005827
H	3.204694	-1.561810	0.514307
B	0.040120	-0.911043	-0.566910
F	-0.217846	-1.371589	0.735741
F	-1.118406	-0.443600	-1.149590
F	0.671348	-1.882832	-1.303595

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.993868
O2	H6	0.974340
O2	H3	0.983297
O4	H7	0.958232
O4	H5	0.966448
O8	B16	1.529771
O8	H9	1.052841
O10	H11	0.962065
O10	H12	0.962696
O13	H15	0.961592
O13	H14	0.963196
B16	F17	1.405542
B16	F19	1.373145
B16	F18	1.378478

Total SCF energy

	Value	Units
Total Energy	-705.39834196	Eh
Nuclear Repulsion	563.73281661	Eh
Electronic Energy	-1269.13115857	Eh
One Electron Energy	-2101.50151732	Eh
Two Electron Energy	832.37035874	Eh
Potential Energy	-1406.57809197	Eh
Kinetic Energy	701.17975001	Eh
Virial Ratio	2.00601642

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.64474	-0.26716	0.37758
y	9.69721	-10.18264	-0.48543
z	7.30902	-5.92796	1.38106
μ [Debye]			3.84269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.39834196	Eh
Dispersion correction	-0.00697546	Eh
Final Single Point Energy	-705.33824017	Eh
Nuclear Repulsion	563.73281661	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF36_orca
H	1.936526	-0.021706	-0.304605
O	0.124693	2.098503	0.960056
H	-0.613268	2.450572	0.413893
O	-1.778333	0.486253	2.236248
H	-1.460066	-0.302948	1.778162
H	-0.354106	1.649408	1.680153
H	-1.952076	0.216782	3.139249
O	1.001243	0.272348	-0.467918
H	0.696246	1.065591	0.153294
O	-2.218259	2.375424	-0.411751
H	-2.738295	1.978867	0.293835
H	-2.074544	1.654232	-1.033035
O	3.326813	-0.942528	-0.214540
H	3.212149	-1.472251	-1.010685
H	3.205022	-1.563952	0.509134
B	0.038801	-0.912984	-0.564762
F	-0.218108	-1.374819	0.737618
F	-1.120198	-0.444772	-1.146228
F	0.669362	-1.883621	-1.303240

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.993928
O2	H6	0.974410
O2	H3	0.983277
O4	H7	0.958234
O4	H5	0.966424
O8	B16	1.529930
O8	H9	1.052693
O10	H11	0.962053
O10	H12	0.962687
O13	H15	0.961616
O13	H14	0.963121
B16	F17	1.405520
B16	F19	1.372987
B16	F18	1.378624

Total SCF energy

	Value	Units
Total Energy	-705.39830249	Eh
Nuclear Repulsion	563.67033224	Eh
Electronic Energy	-1269.06863472	Eh
One Electron Energy	-2101.37770210	Eh
Two Electron Energy	832.30906738	Eh
Potential Energy	-1406.57749035	Eh
Kinetic Energy	701.17918786	Eh
Virial Ratio	2.00601717

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.65614	-0.27443	0.38171
y	9.71057	-10.19712	-0.48655
z	7.29103	-5.91437	1.37665
μ [Debye]			3.83602

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.39830249	Eh
Dispersion correction	-0.00697458	Eh
Final Single Point Energy	-705.3382413	Eh
Nuclear Repulsion	563.67033224	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF36_orca
H	1.936526	-0.021706	-0.304605
O	0.124693	2.098503	0.960056
H	-0.613268	2.450572	0.413893
O	-1.778333	0.486253	2.236248
H	-1.460066	-0.302948	1.778162
H	-0.354106	1.649408	1.680153
H	-1.952076	0.216782	3.139249
O	1.001243	0.272348	-0.467918
H	0.696246	1.065591	0.153294
O	-2.218259	2.375424	-0.411751
H	-2.738295	1.978867	0.293835
H	-2.074544	1.654232	-1.033035
O	3.326813	-0.942528	-0.214540
H	3.212149	-1.472251	-1.010685
H	3.205022	-1.563952	0.509134
B	0.038801	-0.912984	-0.564762
F	-0.218108	-1.374819	0.737618
F	-1.120198	-0.444772	-1.146228
F	0.669362	-1.883621	-1.303240

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.993928
O2	H6	0.974410
O2	H3	0.983277
O4	H7	0.958234
O4	H5	0.966424
O8	B16	1.529930
O8	H9	1.052693
O10	H11	0.962053
O10	H12	0.962687
O13	H15	0.961616
O13	H14	0.963121
B16	F17	1.405520
B16	F19	1.372987
B16	F18	1.378624

Total SCF energy

	Value	Units
Total Energy	-705.39829804	Eh
Nuclear Repulsion	563.67033224	Eh
Electronic Energy	-1269.06863028	Eh
One Electron Energy	-2101.37743473	Eh
Two Electron Energy	832.30880445	Eh
Potential Energy	-1406.57719401	Eh
Kinetic Energy	701.17889597	Eh
Virial Ratio	2.00601758

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.65614	-0.27439	0.38176
y	9.71057	-10.19713	-0.48655
z	7.29103	-5.91428	1.37674
μ [Debye]			3.83626

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.39829804	Eh
Dispersion correction	-0.00697458	Eh
Final Single Point Energy	-705.33823686	Eh
Nuclear Repulsion	563.67033224	Eh

Report data

This HTML file

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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

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

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges