/6H2O/6Agua-BF3/basicity/water CONF15

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF15_orca
B	0.117593	-0.797213	-0.285252
F	-1.028665	-1.504116	0.060428
F	-0.249901	0.431511	-0.904344
F	0.851010	-0.497218	0.871130
O	0.909716	-1.533476	-1.268699
H	-1.539322	1.264647	-0.183049
H	2.108441	-0.989561	-1.696778
H	3.129000	0.470943	0.718080
H	-0.822976	2.141822	2.962352
H	-3.895518	-0.790103	0.089554
O	3.047707	-0.559870	-1.980983
H	2.877653	0.112992	-2.657896
O	-2.246542	1.625226	0.401886
H	-1.875572	1.532622	1.368922
H	3.421364	-0.072945	-1.139219
H	-3.070375	0.997279	0.293848
O	-1.288002	1.335813	2.706686
H	-0.592828	0.674675	2.597764
O	3.870029	0.560127	0.104891
H	4.572214	0.020029	0.488776
O	-4.230238	0.114856	0.119769
H	-4.598327	0.267997	-0.759316
H	1.065398	-2.451988	-1.016473

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.424110
B1	F4	1.401826
B1	O5	1.461749
B1	F2	1.390365
O5	H23	0.965152
H6	O13	0.986066
H7	O11	1.071274
H8	O19	0.965960
H9	O17	0.965021
H10	O21	0.965350
O11	H15	1.041769
O11	H12	0.969470
O13	H16	1.041485
O13	H14	1.039881
O17	H18	0.965523
O19	H20	0.965473
O21	H22	0.965263

Solvation input


CPCM Dielectric	-0.14408819Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16396296	Eh
Nuclear Repulsion	668.17396083	Eh
Electronic Energy	-1450.33792379	Eh
One Electron Energy	-2401.35190114	Eh
Two Electron Energy	951.01397735	Eh
Potential Energy	-1559.38620385	Eh
Kinetic Energy	777.22224089	Eh
Virial Ratio	2.00635818

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.28959	0.17999	1.46958
y	5.58400	-4.90029	0.68371
z	1.19995	-1.36470	-0.16475
μ [Debye]			4.14108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16396296	Eh
Dispersion correction	-0.00781481	Eh
Final Single Point Energy	-782.10128281	Eh
CPCM Dielectric	-0.14408819	Eh
Nuclear Repulsion	668.17396083	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF15_orca
B	0.117293	-0.798957	-0.285089
F	-1.026353	-1.509730	0.063088
F	-0.253219	0.428633	-0.902831
F	0.852040	-0.497725	0.870955
O	0.909938	-1.533306	-1.270111
H	-1.539524	1.266200	-0.182185
H	2.105887	-0.984633	-1.697947
H	3.129423	0.472003	0.718711
H	-0.824367	2.144383	2.959561
H	-3.896100	-0.790171	0.089417
O	3.046895	-0.559205	-1.982229
H	2.880350	0.116719	-2.656677
O	-2.246516	1.626031	0.402910
H	-1.878205	1.527957	1.370483
H	3.425974	-0.079734	-1.139241
H	-3.072972	1.002295	0.291721
O	-1.288028	1.336250	2.707879
H	-0.590507	0.677320	2.599344
O	3.869465	0.559025	0.104112
H	4.571464	0.018825	0.487745
O	-4.229531	0.115266	0.118856
H	-4.598971	0.267849	-0.759806
H	1.067419	-2.451239	-1.016580

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.423328
B1	F4	1.402509
B1	O5	1.462130
B1	F2	1.390810
O5	H23	0.965235
H6	O13	0.985724
H7	O11	1.071122
H8	O19	0.965902
H9	O17	0.965093
H10	O21	0.965328
O11	H15	1.041260
O11	H12	0.969273
O13	H16	1.041364
O13	H14	1.039937
O17	H18	0.965663
O19	H20	0.965294
O21	H22	0.965305

Solvation input


CPCM Dielectric	-0.14408568Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16392834	Eh
Nuclear Repulsion	668.08395334	Eh
Electronic Energy	-1450.24788168	Eh
One Electron Energy	-2401.17816960	Eh
Two Electron Energy	950.93028792	Eh
Potential Energy	-1559.38673888	Eh
Kinetic Energy	777.22281054	Eh
Virial Ratio	2.00635740

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.29092	0.17798	1.46890
y	5.61029	-4.91251	0.69778
z	1.19214	-1.36044	-0.16830
μ [Debye]			4.15559

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16392834	Eh
Dispersion correction	-0.00781182	Eh
Final Single Point Energy	-782.10127137	Eh
CPCM Dielectric	-0.14408568	Eh
Nuclear Repulsion	668.08395334	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF15_orca
B	0.117896	-0.800028	-0.285326
F	-1.025575	-1.512460	0.061713
F	-0.251944	0.427886	-0.900852
F	0.852096	-0.500692	0.872405
O	0.911560	-1.533037	-1.271268
H	-1.538480	1.268917	-0.183097
H	2.109128	-0.987707	-1.697533
H	3.131721	0.471066	0.721767
H	-0.826251	2.145387	2.959859
H	-3.899093	-0.790801	0.090366
O	3.047811	-0.556266	-1.980864
H	2.879903	0.113811	-2.660564
O	-2.246941	1.625750	0.401637
H	-1.877229	1.531288	1.369136
H	3.419816	-0.069761	-1.139714
H	-3.070573	0.998405	0.292086
O	-1.290056	1.337469	2.707526
H	-0.591752	0.678966	2.600157
O	3.870721	0.559053	0.106216
H	4.571242	0.013292	0.484469
O	-4.230016	0.115499	0.119958
H	-4.599284	0.269225	-0.758630
H	1.067163	-2.451207	-1.017366

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.422472
B1	F4	1.403208
B1	O5	1.462630
B1	F2	1.391230
O5	H23	0.965254
H6	O13	0.985475
H7	O11	1.071235
H8	O19	0.965798
H9	O17	0.965152
H10	O21	0.965280
O11	H15	1.040485
O11	H12	0.969117
O13	H16	1.041121
O13	H14	1.040031
O17	H18	0.965807
O19	H20	0.965225
O21	H22	0.965354

Solvation input


CPCM Dielectric	-0.14414125Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16388307	Eh
Nuclear Repulsion	667.98092711	Eh
Electronic Energy	-1450.14481018	Eh
One Electron Energy	-2400.97351382	Eh
Two Electron Energy	950.82870364	Eh
Potential Energy	-1559.38702236	Eh
Kinetic Energy	777.22313929	Eh
Virial Ratio	2.00635692

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.28238	0.17874	1.46112
y	5.62304	-4.92328	0.69975
z	1.18401	-1.36296	-0.17894
μ [Debye]			4.14285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16388307	Eh
Dispersion correction	-0.0078087	Eh
Final Single Point Energy	-782.10127247	Eh
CPCM Dielectric	-0.14414125	Eh
Nuclear Repulsion	667.98092711	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF15_orca
B	0.117896	-0.800028	-0.285326
F	-1.025575	-1.512460	0.061713
F	-0.251944	0.427886	-0.900852
F	0.852096	-0.500692	0.872405
O	0.911560	-1.533037	-1.271268
H	-1.538480	1.268917	-0.183097
H	2.109128	-0.987707	-1.697533
H	3.131721	0.471066	0.721767
H	-0.826251	2.145387	2.959859
H	-3.899093	-0.790801	0.090366
O	3.047811	-0.556266	-1.980864
H	2.879903	0.113811	-2.660564
O	-2.246941	1.625750	0.401637
H	-1.877229	1.531288	1.369136
H	3.419816	-0.069761	-1.139714
H	-3.070573	0.998405	0.292086
O	-1.290056	1.337469	2.707526
H	-0.591752	0.678966	2.600157
O	3.870721	0.559053	0.106216
H	4.571242	0.013292	0.484469
O	-4.230016	0.115499	0.119958
H	-4.599284	0.269225	-0.758630
H	1.067163	-2.451207	-1.017366

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.422472
B1	F4	1.403208
B1	O5	1.462630
B1	F2	1.391230
O5	H23	0.965254
H6	O13	0.985475
H7	O11	1.071235
H8	O19	0.965798
H9	O17	0.965152
H10	O21	0.965280
O11	H15	1.040485
O11	H12	0.969117
O13	H16	1.041121
O13	H14	1.040031
O17	H18	0.965807
O19	H20	0.965225
O21	H22	0.965354

Solvation input


CPCM Dielectric	-0.14413435Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16389828	Eh
Nuclear Repulsion	667.98092711	Eh
Electronic Energy	-1450.14482539	Eh
One Electron Energy	-2400.97355449	Eh
Two Electron Energy	950.82872910	Eh
Potential Energy	-1559.38715601	Eh
Kinetic Energy	777.22325773	Eh
Virial Ratio	2.00635678

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.28238	0.17806	1.46043
y	5.62304	-4.92290	0.70013
z	1.18401	-1.36314	-0.17912
μ [Debye]			4.14176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16389828	Eh
Dispersion correction	-0.0078087	Eh
Final Single Point Energy	-782.10128768	Eh
CPCM Dielectric	-0.14413435	Eh
Nuclear Repulsion	667.98092711	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/water CONF15_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498216
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H13BF3O6
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 )

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