/6H2O/6Agua-BF3/basicity/water CONF90

Title:	/6H2O/6Agua-BF3/basicity/water CONF90_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498356
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/water CONF90_orca
B	0.073931	-0.854506	-0.173004
F	0.809077	-2.047802	-0.216104
F	-0.456242	-0.679110	1.101111
F	0.980808	0.235489	-0.439911
O	-1.000397	-0.845748	-1.139149
H	-2.027751	0.214644	-0.963658
H	2.520570	0.268338	-0.072430
H	4.315021	-2.612021	0.233117
H	-0.477124	2.811033	-0.362246
H	-3.962386	1.141910	1.943309
O	3.485902	0.174384	0.166062
H	3.651376	0.757176	0.922907
O	-2.728199	0.952507	-0.782329
H	-2.214639	1.830253	-0.658486
H	3.632638	-0.878560	0.482014
H	-3.186984	0.723989	0.101152
O	-1.391622	3.100234	-0.471156
H	-1.390576	3.591908	-1.300624
O	3.712098	-2.145385	0.829138
H	2.832314	-2.509450	0.649800
O	-3.838687	0.329082	1.440197
H	-3.150455	-0.147585	1.921785
H	-0.695801	-0.866337	-2.053750

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	1.442829
B1	F3	1.391120
B1	F2	1.402231
B1	O5	1.444885
O5	H23	0.964208
H6	O13	1.033416
H7	O11	0.998785
H8	O19	0.967733
H9	O17	0.965301
H10	O21	0.963905
O11	H12	0.969455
O11	H15	1.109075
O13	H16	1.021393
O13	H14	1.024460
H15	O19	1.315923
O17	H18	0.964241
O19	H20	0.968878
O21	H22	0.965817

Solvation input


CPCM Dielectric	-0.15171093Eh
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	-782.16271376	Eh
Nuclear Repulsion	661.80471433	Eh
Electronic Energy	-1443.96742809	Eh
One Electron Energy	-2388.97497156	Eh
Two Electron Energy	945.00754347	Eh
Potential Energy	-1559.37873618	Eh
Kinetic Energy	777.21602242	Eh
Virial Ratio	2.00636463

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.35347	4.06599	2.71251
y	8.37921	-6.12828	2.25093
z	0.10822	-0.18042	-0.07220
μ [Debye]			8.96128

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16271376	Eh
Dispersion correction	-0.00768761	Eh
Final Single Point Energy	-782.09953086	Eh
CPCM Dielectric	-0.15171093	Eh
Nuclear Repulsion	661.80471433	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF90_orca
B	0.071582	-0.857707	-0.170466
F	0.815527	-2.044196	-0.225505
F	-0.459598	-0.695473	1.103660
F	0.968779	0.241627	-0.429732
O	-1.004913	-0.849735	-1.136247
H	-2.029892	0.216120	-0.964954
H	2.512454	0.267474	-0.058499
H	4.320271	-2.607142	0.227104
H	-0.474762	2.812127	-0.359297
H	-3.963556	1.145426	1.944493
O	3.479429	0.175079	0.164679
H	3.655805	0.756193	0.920782
O	-2.729255	0.954249	-0.786321
H	-2.214542	1.830644	-0.660792
H	3.633170	-0.877656	0.475116
H	-3.188121	0.725860	0.097163
O	-1.388776	3.099856	-0.473268
H	-1.385385	3.591138	-1.303232
O	3.720446	-2.143483	0.827397
H	2.843022	-2.517261	0.656679
O	-3.835211	0.335474	1.437077
H	-3.153935	-0.145372	1.922517
H	-0.699669	-0.868786	-2.050685

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	1.442469
B1	F3	1.389917
B1	F2	1.401513
B1	O5	1.446250
O5	H23	0.964227
H6	O13	1.032401
H7	O11	0.996687
H8	O19	0.967017
H9	O17	0.964987
H10	O21	0.964347
O11	H12	0.969791
O11	H15	1.108268
O13	H16	1.021403
O13	H14	1.024087
H15	O19	1.316828
O17	H18	0.964474
O19	H20	0.968880
O21	H22	0.964884

Solvation input


CPCM Dielectric	-0.15172208Eh
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	-782.16279531	Eh
Nuclear Repulsion	661.79217511	Eh
Electronic Energy	-1443.95497041	Eh
One Electron Energy	-2388.97148844	Eh
Two Electron Energy	945.01651803	Eh
Potential Energy	-1559.38681008	Eh
Kinetic Energy	777.22401478	Eh
Virial Ratio	2.00635438

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.32811	4.05408	2.72597
y	8.39383	-6.14673	2.24710
z	0.10918	-0.15528	-0.04610
μ [Debye]			8.98032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16279531	Eh
Dispersion correction	-0.00768446	Eh
Final Single Point Energy	-782.09968063	Eh
CPCM Dielectric	-0.15172208	Eh
Nuclear Repulsion	661.79217511	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF90_orca
B	0.062731	-0.862174	-0.160574
F	0.835949	-2.027131	-0.242527
F	-0.473884	-0.736344	1.113258
F	0.931361	0.264851	-0.398440
O	-1.017423	-0.862667	-1.127474
H	-2.038767	0.216303	-0.968452
H	2.494968	0.265887	-0.040232
H	4.340085	-2.591529	0.200830
H	-0.467150	2.810439	-0.349980
H	-3.967069	1.154252	1.944539
O	3.462686	0.173269	0.163811
H	3.658349	0.758015	0.913205
O	-2.732402	0.958467	-0.795997
H	-2.211619	1.831163	-0.676206
H	3.625270	-0.874660	0.477183
H	-3.184649	0.737858	0.093718
O	-1.379234	3.097314	-0.477414
H	-1.366858	3.589099	-1.307265
O	3.746251	-2.144537	0.819044
H	2.875899	-2.543736	0.668586
O	-3.829658	0.351154	1.427605
H	-3.163263	-0.140270	1.921026
H	-0.708714	-0.880519	-2.040810

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	1.387961
B1	F4	1.442665
B1	F2	1.400610
B1	O5	1.449699
O5	H23	0.964263
H6	O13	1.030377
H7	O11	0.993323
H8	O19	0.966762
H9	O17	0.964590
H10	O21	0.964919
O11	H12	0.970465
O11	H15	1.105799
O13	H16	1.022149
O13	H14	1.023310
H15	O19	1.320641
O17	H18	0.964706
O19	H20	0.969283
O21	H22	0.963869

Solvation input


CPCM Dielectric	-0.15183630Eh
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	-782.16274709	Eh
Nuclear Repulsion	661.66307488	Eh
Electronic Energy	-1443.82582197	Eh
One Electron Energy	-2388.76832504	Eh
Two Electron Energy	944.94250307	Eh
Potential Energy	-1559.38944732	Eh
Kinetic Energy	777.22670022	Eh
Virial Ratio	2.00635085

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.23682	4.00511	2.76828
y	8.40262	-6.15368	2.24894
z	0.06120	-0.07014	-0.00894
μ [Debye]			9.06578

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16274709	Eh
Dispersion correction	-0.00767843	Eh
Final Single Point Energy	-782.0997984	Eh
CPCM Dielectric	-0.1518363	Eh
Nuclear Repulsion	661.66307488	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF90_orca
B	0.054562	-0.860987	-0.155517
F	0.845665	-2.012612	-0.246409
F	-0.486060	-0.753275	1.118218
F	0.907272	0.280807	-0.382336
O	-1.025422	-0.871065	-1.123871
H	-2.043068	0.216551	-0.971173
H	2.481847	0.268595	-0.030305
H	4.355784	-2.584687	0.189569
H	-0.461675	2.807759	-0.343574
H	-3.964793	1.161170	1.941599
O	3.450966	0.174031	0.164766
H	3.654378	0.751315	0.917568
O	-2.733006	0.961941	-0.800258
H	-2.207877	1.830745	-0.673415
H	3.625403	-0.876066	0.460626
H	-3.189448	0.739783	0.088277
O	-1.371924	3.096726	-0.479508
H	-1.352136	3.584749	-1.311189
O	3.763875	-2.143480	0.814197
H	2.898124	-2.556656	0.676327
O	-3.828750	0.359659	1.422719
H	-3.167016	-0.137769	1.917099
H	-0.713844	-0.892702	-2.036126

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	1.387903
B1	F4	1.443002
B1	F2	1.400123
B1	O5	1.450578
O5	H23	0.964240
H6	O13	1.029967
H7	O11	0.993069
H8	O19	0.967047
H9	O17	0.964641
H10	O21	0.964450
O11	H12	0.970229
O11	H15	1.104837
O13	H16	1.023322
O13	H14	1.023069
H15	O19	1.323074
O17	H18	0.964495
O19	H20	0.969148
O21	H22	0.964229

Solvation input


CPCM Dielectric	-0.15179352Eh
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	-782.16269013	Eh
Nuclear Repulsion	661.63011061	Eh
Electronic Energy	-1443.79280074	Eh
One Electron Energy	-2388.72751180	Eh
Two Electron Energy	944.93471106	Eh
Potential Energy	-1559.38604266	Eh
Kinetic Energy	777.22335254	Eh
Virial Ratio	2.00635511

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.15509	3.95784	2.80275
y	8.35474	-6.14209	2.21265
z	0.02191	-0.02411	-0.00220
μ [Debye]			9.07648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16269013	Eh
Dispersion correction	-0.0076781	Eh
Final Single Point Energy	-782.09981214	Eh
CPCM Dielectric	-0.15179352	Eh
Nuclear Repulsion	661.63011061	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF90_orca
B	0.051791	-0.859459	-0.155928
F	0.840691	-2.011682	-0.242690
F	-0.488574	-0.748049	1.117811
F	0.906662	0.279472	-0.384137
O	-1.026792	-0.871107	-1.124369
H	-2.044036	0.216295	-0.971703
H	2.480463	0.269073	-0.030671
H	4.361435	-2.582099	0.184412
H	-0.461500	2.807396	-0.340514
H	-3.963055	1.162421	1.939597
O	3.449417	0.172890	0.166797
H	3.651299	0.751581	0.918417
O	-2.733086	0.962475	-0.799210
H	-2.207082	1.831135	-0.674077
H	3.623580	-0.876017	0.465036
H	-3.189174	0.741166	0.090314
O	-1.371259	3.096909	-0.478726
H	-1.348421	3.582993	-1.311286
O	3.769276	-2.144914	0.812005
H	2.904655	-2.559111	0.675936
O	-3.831133	0.359466	1.422459
H	-3.167087	-0.137915	1.914218
H	-0.715221	-0.898382	-2.036449

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	1.388099
B1	F4	1.442237
B1	F2	1.399110
B1	O5	1.449605
O5	H23	0.964215
H6	O13	1.030208
H7	O11	0.993537
H8	O19	0.967293
H9	O17	0.964667
H10	O21	0.964143
O11	H12	0.969831
O11	H15	1.104303
O13	H16	1.023839
O13	H14	1.023186
H15	O19	1.323523
O17	H18	0.964342
O19	H20	0.968320
O21	H22	0.964454

Solvation input


CPCM Dielectric	-0.15188716Eh
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	-782.16269391	Eh
Nuclear Repulsion	661.66750367	Eh
Electronic Energy	-1443.83019758	Eh
One Electron Energy	-2388.80055965	Eh
Two Electron Energy	944.97036208	Eh
Potential Energy	-1559.39170830	Eh
Kinetic Energy	777.22901439	Eh
Virial Ratio	2.00634778

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.12789	3.94364	2.81575
y	8.34162	-6.13183	2.20979
z	0.01710	-0.02570	-0.00860
μ [Debye]			9.09797

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16269391	Eh
Dispersion correction	-0.00767745	Eh
Final Single Point Energy	-782.09983515	Eh
CPCM Dielectric	-0.15188716	Eh
Nuclear Repulsion	661.66750367	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF90_orca
B	0.041194	-0.857698	-0.153019
F	0.836884	-2.003526	-0.238194
F	-0.502830	-0.749782	1.120686
F	0.890109	0.285721	-0.376569
O	-1.034453	-0.875526	-1.122580
H	-2.048340	0.215993	-0.974122
H	2.467246	0.271149	-0.024980
H	4.385604	-2.572492	0.166864
H	-0.456532	2.805506	-0.330403
H	-3.960147	1.169984	1.933992
O	3.436780	0.172241	0.170905
H	3.639820	0.748587	0.923605
O	-2.733148	0.965748	-0.799624
H	-2.202973	1.832211	-0.676699
H	3.619700	-0.875106	0.462779
H	-3.190069	0.746972	0.091698
O	-1.364464	3.096364	-0.477736
H	-1.331804	3.576254	-1.313428
O	3.793429	-2.145943	0.801999
H	2.934470	-2.575829	0.681220
O	-3.835393	0.365257	1.418038
H	-3.170409	-0.135107	1.906433
H	-0.721845	-0.916406	-2.033821

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	1.389220
B1	F4	1.441540
B1	F2	1.397605
B1	O5	1.448234
O5	H23	0.964238
H6	O13	1.030313
H7	O11	0.994057
H8	O19	0.967477
H9	O17	0.964700
H10	O21	0.964032
O11	H12	0.969514
O11	H15	1.102536
O13	H16	1.025229
O13	H14	1.023208
H15	O19	1.326755
O17	H18	0.964231
O19	H20	0.968091
O21	H22	0.964934

Solvation input


CPCM Dielectric	-0.15196538Eh
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	-782.16259295	Eh
Nuclear Repulsion	661.65639849	Eh
Electronic Energy	-1443.81899143	Eh
One Electron Energy	-2388.80069357	Eh
Two Electron Energy	944.98170213	Eh
Potential Energy	-1559.39272773	Eh
Kinetic Energy	777.23013478	Eh
Virial Ratio	2.00634620

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.02000	3.88081	2.86081
y	8.29888	-6.11737	2.18151
z	-0.01732	0.00371	-0.01362
μ [Debye]			9.14460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16259295	Eh
Dispersion correction	-0.00767483	Eh
Final Single Point Energy	-782.09983871	Eh
CPCM Dielectric	-0.15196538	Eh
Nuclear Repulsion	661.65639849	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF90_orca
B	0.041194	-0.857698	-0.153019
F	0.836884	-2.003526	-0.238194
F	-0.502830	-0.749782	1.120686
F	0.890109	0.285721	-0.376569
O	-1.034453	-0.875526	-1.122580
H	-2.048340	0.215993	-0.974122
H	2.467246	0.271149	-0.024980
H	4.385604	-2.572492	0.166864
H	-0.456532	2.805506	-0.330403
H	-3.960147	1.169984	1.933992
O	3.436780	0.172241	0.170905
H	3.639820	0.748587	0.923605
O	-2.733148	0.965748	-0.799624
H	-2.202973	1.832211	-0.676699
H	3.619700	-0.875106	0.462779
H	-3.190069	0.746972	0.091698
O	-1.364464	3.096364	-0.477736
H	-1.331804	3.576254	-1.313428
O	3.793429	-2.145943	0.801999
H	2.934470	-2.575829	0.681220
O	-3.835393	0.365257	1.418038
H	-3.170409	-0.135107	1.906433
H	-0.721845	-0.916406	-2.033821

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	1.389220
B1	F4	1.441540
B1	F2	1.397605
B1	O5	1.448234
O5	H23	0.964238
H6	O13	1.030313
H7	O11	0.994057
H8	O19	0.967477
H9	O17	0.964700
H10	O21	0.964032
O11	H12	0.969514
O11	H15	1.102536
O13	H16	1.025229
O13	H14	1.023208
H15	O19	1.326755
O17	H18	0.964231
O19	H20	0.968091
O21	H22	0.964934

Solvation input


CPCM Dielectric	-0.15196557Eh
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	-782.16257371	Eh
Nuclear Repulsion	661.65639849	Eh
Electronic Energy	-1443.81897220	Eh
One Electron Energy	-2388.79998326	Eh
Two Electron Energy	944.98101105	Eh
Potential Energy	-1559.39146486	Eh
Kinetic Energy	777.22889114	Eh
Virial Ratio	2.00634779

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.02000	3.88074	2.86074
y	8.29888	-6.11735	2.18152
z	-0.01732	0.00385	-0.01348
μ [Debye]			9.14449

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16257371	Eh
Dispersion correction	-0.00767483	Eh
Final Single Point Energy	-782.09981947	Eh
CPCM Dielectric	-0.15196557	Eh
Nuclear Repulsion	661.65639849	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