/6H2O/6Agua-BF3/basicity/gas CONF67

Title:	/6H2O/6Agua-BF3/basicity/gas CONF67_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498448
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 )
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]

23
/6H2O/6Agua-BF3/basicity/gas CONF67_orca
B	-0.147718	-0.440153	-0.561242
F	0.631353	-1.545062	-0.322394
F	-0.743405	0.008064	0.603262
F	0.628560	0.589327	-1.151670
O	-1.246137	-0.745870	-1.541798
H	-2.123480	-1.384925	-1.214594
H	2.082186	0.901540	-0.556294
H	1.109199	-0.051233	2.165218
H	4.597562	3.529002	-0.389107
H	-3.566483	0.098938	1.386206
O	2.872894	0.982437	0.039353
H	3.226183	1.936680	0.087666
O	-3.136518	-2.011979	-0.812820
H	-3.575982	-1.510256	-0.062593
H	2.599400	0.590714	0.960281
H	-2.951159	-2.906857	-0.510476
O	3.784287	3.341461	0.092657
H	3.784759	3.899884	0.874662
O	2.073323	-0.001631	2.196321
H	2.380917	-0.902590	2.342081
O	-4.122230	-0.646554	1.140708
H	-5.028052	-0.324302	1.120550
H	-0.953637	-0.936770	-2.440694

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	F4	1.418112
B1	O5	1.503821
B1	F3	1.382683
B1	F2	1.372889
O5	H23	0.964372
O5	H6	1.133660
H6	O13	1.257325
H7	O11	0.993257
H8	O19	0.965900
H9	O17	0.963683
H10	O21	0.961708
O11	H12	1.018689
O11	H15	1.037475
O13	H16	0.962588
O13	H14	1.003840
O17	H18	0.960921
O19	H20	0.963113
O21	H22	0.961648

Total SCF energy

	Value	Units
Total Energy	-782.04512888	Eh
Nuclear Repulsion	653.67496279	Eh
Electronic Energy	-1435.72009167	Eh
One Electron Energy	-2373.16591027	Eh
Two Electron Energy	937.44581860	Eh
Potential Energy	-1559.38454052	Eh
Kinetic Energy	777.33941164	Eh
Virial Ratio	2.00605362

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.45637	0.16262	0.61899
y	4.23537	-3.04236	1.19301
z	4.82673	-3.93806	0.88867
μ [Debye]			4.09550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04512888	Eh
Dispersion correction	-0.00745386	Eh
Final Single Point Energy	-781.98284937	Eh
Nuclear Repulsion	653.67496279	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF67_orca
B	-0.146513	-0.440671	-0.560609
F	0.632753	-1.545160	-0.323865
F	-0.742011	0.005805	0.604298
F	0.628944	0.589226	-1.150949
O	-1.245691	-0.745088	-1.541260
H	-2.122966	-1.384243	-1.214012
H	2.079260	0.902801	-0.555864
H	1.110900	-0.045906	2.170691
H	4.597075	3.524423	-0.387358
H	-3.564311	0.095310	1.387190
O	2.871253	0.983116	0.038736
H	3.224761	1.937902	0.088013
O	-3.134930	-2.012087	-0.811872
H	-3.576220	-1.510218	-0.062858
H	2.599891	0.589303	0.958835
H	-2.950408	-2.907310	-0.508886
O	3.782135	3.343131	0.090570
H	3.783682	3.900444	0.873773
O	2.075262	-0.002935	2.196046
H	2.377823	-0.906272	2.339324
O	-4.123467	-0.646705	1.140241
H	-5.026712	-0.319572	1.116027
H	-0.954684	-0.935423	-2.440926

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	F4	1.417929
B1	O5	1.504174
B1	F3	1.382377
B1	F2	1.372297
O5	H23	0.964527
O5	H6	1.133676
H6	O13	1.256971
H7	O11	0.993606
H8	O19	0.965652
H9	O17	0.961982
H10	O21	0.961366
O11	H12	1.019320
O11	H15	1.036971
O13	H16	0.962950
O13	H14	1.003808
O17	H18	0.961253
O19	H20	0.963374
O21	H22	0.960965

Total SCF energy

	Value	Units
Total Energy	-782.04513796	Eh
Nuclear Repulsion	653.74776378	Eh
Electronic Energy	-1435.79290174	Eh
One Electron Energy	-2373.30585059	Eh
Two Electron Energy	937.51294885	Eh
Potential Energy	-1559.38939526	Eh
Kinetic Energy	777.34425730	Eh
Virial Ratio	2.00604736

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.44676	0.17029	0.61704
y	4.24066	-3.04674	1.19392
z	4.82783	-3.93506	0.89277
μ [Debye]			4.10106

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04513796	Eh
Dispersion correction	-0.00745491	Eh
Final Single Point Energy	-781.98286545	Eh
Nuclear Repulsion	653.74776378	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF67_orca
B	-0.142681	-0.442180	-0.558200
F	0.637075	-1.546192	-0.329251
F	-0.736626	-0.001411	0.608933
F	0.630197	0.590298	-1.147226
O	-1.244974	-0.742286	-1.538408
H	-2.120353	-1.383488	-1.209779
H	2.071339	0.902349	-0.555042
H	1.117317	-0.030848	2.189051
H	4.598019	3.510392	-0.382901
H	-3.556794	0.084308	1.391395
O	2.865733	0.986570	0.037728
H	3.215448	1.943997	0.086308
O	-3.130341	-2.013419	-0.809223
H	-3.576049	-1.512744	-0.062156
H	2.599732	0.590660	0.956947
H	-2.947641	-2.909324	-0.506028
O	3.775489	3.347199	0.085058
H	3.779401	3.902209	0.870300
O	2.082719	-0.008739	2.196693
H	2.368882	-0.920115	2.326108
O	-4.127819	-0.645698	1.136811
H	-5.023521	-0.301050	1.098413
H	-0.958722	-0.930609	-2.440238

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	F4	1.417851
B1	O5	1.505298
B1	F3	1.381755
B1	F2	1.370868
O5	H23	0.964730
O5	H6	1.133766
H6	O13	1.255920
H7	O11	0.994752
H8	O19	0.965685
H9	O17	0.960298
H10	O21	0.961141
O11	H12	1.020454
O11	H15	1.035599
O13	H16	0.963303
O13	H14	1.003713
O17	H18	0.961591
O19	H20	0.963973
O21	H22	0.960489

Total SCF energy

	Value	Units
Total Energy	-782.04514266	Eh
Nuclear Repulsion	653.90583080	Eh
Electronic Energy	-1435.95097346	Eh
One Electron Energy	-2373.60610710	Eh
Two Electron Energy	937.65513364	Eh
Potential Energy	-1559.39593088	Eh
Kinetic Energy	777.35078822	Eh
Virial Ratio	2.00603891

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.41447	0.19397	0.60844
y	4.25674	-3.05969	1.19705
z	4.82073	-3.92495	0.89578
μ [Debye]			4.10290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04514266	Eh
Dispersion correction	-0.0074582	Eh
Final Single Point Energy	-781.98288368	Eh
Nuclear Repulsion	653.9058308	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF67_orca
B	-0.142337	-0.442908	-0.557338
F	0.637683	-1.547293	-0.331099
F	-0.734851	-0.003344	0.611048
F	0.629976	0.590908	-1.145662
O	-1.245400	-0.741466	-1.537212
H	-2.120250	-1.383797	-1.209256
H	2.067751	0.905055	-0.553429
H	1.119509	-0.029239	2.192815
H	4.599039	3.507417	-0.381730
H	-3.554960	0.081600	1.393096
O	2.864126	0.987698	0.037283
H	3.214935	1.944565	0.087089
O	-3.129402	-2.014879	-0.808217
H	-3.576330	-1.513736	-0.062168
H	2.601140	0.589574	0.956150
H	-2.945982	-2.910187	-0.504243
O	3.773513	3.347617	0.083640
H	3.776509	3.903553	0.868022
O	2.084736	-0.010187	2.197415
H	2.367860	-0.922929	2.321780
O	-4.129125	-0.644856	1.135015
H	-5.022637	-0.294465	1.091597
H	-0.959669	-0.928817	-2.439304

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	F4	1.418227
B1	O5	1.505336
B1	F3	1.381816
B1	F2	1.370869
O5	H23	0.964631
O5	H6	1.133802
H6	O13	1.255980
H7	O11	0.994979
H8	O19	0.965426
H9	O17	0.961040
H10	O21	0.961254
O11	H12	1.020364
O11	H15	1.035365
O13	H16	0.963130
O13	H14	1.003732
O17	H18	0.961420
O19	H20	0.963703
O21	H22	0.960741

Total SCF energy

	Value	Units
Total Energy	-782.04513893	Eh
Nuclear Repulsion	653.91168018	Eh
Electronic Energy	-1435.95681911	Eh
One Electron Energy	-2373.61224301	Eh
Two Electron Energy	937.65542390	Eh
Potential Energy	-1559.39453791	Eh
Kinetic Energy	777.34939898	Eh
Virial Ratio	2.00604071

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.41170	0.19699	0.60869
y	4.26450	-3.06386	1.20065
z	4.81503	-3.92123	0.89380
μ [Debye]			4.10713

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04513893	Eh
Dispersion correction	-0.00745886	Eh
Final Single Point Energy	-781.98288848	Eh
Nuclear Repulsion	653.91168018	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF67_orca
B	-0.142148	-0.444101	-0.554230
F	0.638261	-1.550181	-0.335603
F	-0.729858	-0.007380	0.618017
F	0.628880	0.593497	-1.140687
O	-1.247405	-0.738795	-1.532341
H	-2.119413	-1.385657	-1.205373
H	2.061240	0.905936	-0.550618
H	1.125663	-0.031010	2.201299
H	4.602607	3.503282	-0.379089
H	-3.552190	0.077199	1.395755
O	2.860152	0.991054	0.037305
H	3.209802	1.947978	0.085492
O	-3.127535	-2.019740	-0.805733
H	-3.576937	-1.517342	-0.061991
H	2.601898	0.593705	0.956943
H	-2.941564	-2.913433	-0.499920
O	3.771419	3.347448	0.080995
H	3.769478	3.908135	0.861586
O	2.090350	-0.016426	2.199481
H	2.368498	-0.932070	2.308431
O	-4.132582	-0.641192	1.128414
H	-5.020688	-0.277360	1.072054
H	-0.962088	-0.923657	-2.434894

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	F4	1.419516
B1	O5	1.505038
B1	F3	1.382133
B1	F2	1.371222
O5	H23	0.964459
O5	H6	1.133903
H6	O13	1.256218
H7	O11	0.995570
H8	O19	0.964799
H9	O17	0.962723
H10	O21	0.961463
O11	H12	1.019941
O11	H15	1.034560
O13	H16	0.962701
O13	H14	1.003752
O17	H18	0.961091
O19	H20	0.963141
O21	H22	0.961396

Total SCF energy

	Value	Units
Total Energy	-782.04512645	Eh
Nuclear Repulsion	653.90077348	Eh
Electronic Energy	-1435.94589993	Eh
One Electron Energy	-2373.57571546	Eh
Two Electron Energy	937.62981553	Eh
Potential Energy	-1559.39235002	Eh
Kinetic Energy	777.34722357	Eh
Virial Ratio	2.00604351

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.40571	0.19947	0.60518
y	4.28168	-3.06971	1.21197
z	4.78744	-3.90858	0.87886
μ [Debye]			4.10443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04512645	Eh
Dispersion correction	-0.00746056	Eh
Final Single Point Energy	-781.98288637	Eh
Nuclear Repulsion	653.90077348	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF67_orca
B	-0.142677	-0.444024	-0.553061
F	0.637747	-1.550404	-0.335922
F	-0.728890	-0.007604	0.619970
F	0.628077	0.593772	-1.139894
O	-1.248468	-0.737982	-1.530304
H	-2.119562	-1.386389	-1.203761
H	2.059391	0.908122	-0.549503
H	1.126949	-0.032765	2.202372
H	4.601416	3.506812	-0.379918
H	-3.553641	0.078785	1.393916
O	2.859823	0.990802	0.036769
H	3.211700	1.946952	0.086398
O	-3.127166	-2.021584	-0.804891
H	-3.577019	-1.518504	-0.061911
H	2.603586	0.591327	0.955795
H	-2.940139	-2.914820	-0.497970
O	3.772500	3.346828	0.081501
H	3.767690	3.910492	0.860098
O	2.092075	-0.018700	2.199085
H	2.369794	-0.934776	2.306417
O	-4.133645	-0.639300	1.125577
H	-5.020990	-0.274969	1.067501
H	-0.962707	-0.922182	-2.432975

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	F4	1.419667
B1	O5	1.504722
B1	F3	1.382067
B1	F2	1.371236
O5	H23	0.964574
O5	H6	1.133961
H6	O13	1.256119
H7	O11	0.995611
H8	O19	0.965234
H9	O17	0.962083
H10	O21	0.961279
O11	H12	1.020051
O11	H15	1.034334
O13	H16	0.962834
O13	H14	1.003731
O17	H18	0.961225
O19	H20	0.963246
O21	H22	0.960984

Total SCF energy

	Value	Units
Total Energy	-782.04513078	Eh
Nuclear Repulsion	653.90707415	Eh
Electronic Energy	-1435.95220493	Eh
One Electron Energy	-2373.58862362	Eh
Two Electron Energy	937.63641869	Eh
Potential Energy	-1559.39261527	Eh
Kinetic Energy	777.34748449	Eh
Virial Ratio	2.00604317

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.40662	0.19590	0.60252
y	4.28579	-3.06844	1.21735
z	4.77884	-3.90288	0.87596
μ [Debye]			4.10819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04513078	Eh
Dispersion correction	-0.00746043	Eh
Final Single Point Energy	-781.98288649	Eh
Nuclear Repulsion	653.90707415	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF67_orca
B	-0.142677	-0.444024	-0.553061
F	0.637747	-1.550404	-0.335922
F	-0.728890	-0.007604	0.619970
F	0.628077	0.593772	-1.139894
O	-1.248468	-0.737982	-1.530304
H	-2.119562	-1.386389	-1.203761
H	2.059391	0.908122	-0.549503
H	1.126949	-0.032765	2.202372
H	4.601416	3.506812	-0.379918
H	-3.553641	0.078785	1.393916
O	2.859823	0.990802	0.036769
H	3.211700	1.946952	0.086398
O	-3.127166	-2.021584	-0.804891
H	-3.577019	-1.518504	-0.061911
H	2.603586	0.591327	0.955795
H	-2.940139	-2.914820	-0.497970
O	3.772500	3.346828	0.081501
H	3.767690	3.910492	0.860098
O	2.092075	-0.018700	2.199085
H	2.369794	-0.934776	2.306417
O	-4.133645	-0.639300	1.125577
H	-5.020990	-0.274969	1.067501
H	-0.962707	-0.922182	-2.432975

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	F4	1.419667
B1	O5	1.504722
B1	F3	1.382067
B1	F2	1.371236
O5	H23	0.964574
O5	H6	1.133961
H6	O13	1.256119
H7	O11	0.995611
H8	O19	0.965234
H9	O17	0.962083
H10	O21	0.961279
O11	H12	1.020051
O11	H15	1.034334
O13	H16	0.962834
O13	H14	1.003731
O17	H18	0.961225
O19	H20	0.963246
O21	H22	0.960984

Total SCF energy

	Value	Units
Total Energy	-782.04513230	Eh
Nuclear Repulsion	653.90707415	Eh
Electronic Energy	-1435.95220645	Eh
One Electron Energy	-2373.58878180	Eh
Two Electron Energy	937.63657535	Eh
Potential Energy	-1559.39271477	Eh
Kinetic Energy	777.34758248	Eh
Virial Ratio	2.00604305

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.40662	0.19591	0.60253
y	4.28579	-3.06845	1.21734
z	4.77884	-3.90287	0.87597
μ [Debye]			4.10819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.0451323	Eh
Dispersion correction	-0.00746043	Eh
Final Single Point Energy	-781.98288801	Eh
Nuclear Repulsion	653.90707415	Eh

Report data

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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