/6H2O/6Agua-BF3/basicity/gas CONF24

Title:	/6H2O/6Agua-BF3/basicity/gas CONF24_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498387
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 )

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF24_orca
B	-0.452777	-0.162023	0.011032
F	-0.816033	-1.280087	-0.692670
F	0.264003	-0.468001	1.164922
F	0.344972	0.687261	-0.807794
O	-1.691131	0.589532	0.376675
H	-2.779824	0.156219	0.164557
H	1.877047	0.716828	-0.805098
H	3.680458	-1.268446	1.564897
H	3.996583	3.437825	-1.649927
H	-3.916663	-3.455396	-0.181022
O	2.867953	0.721203	-0.664153
H	3.227293	1.672186	-0.686978
O	-3.863787	-0.298379	-0.038820
H	-3.803872	-1.280779	-0.286394
H	3.066898	0.237791	0.228002
H	-4.337229	0.166378	-0.738160
O	3.700872	3.118651	-0.792838
H	4.276724	3.513700	-0.133401
O	3.177804	-0.448768	1.527870
H	2.282616	-0.652690	1.828861
O	-3.582002	-2.734559	-0.721060
H	-2.653298	-2.915790	-0.897515
H	-1.633268	1.121116	1.177577

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	1.392429
B1	O5	1.494005
B1	F2	1.370116
B1	F4	1.424136
O5	H6	1.190801
O5	H23	0.963002
H6	O13	1.192895
H7	O11	1.000889
H8	O19	0.962239
H9	O17	0.961207
H10	O21	0.960856
O11	H12	1.016865
O11	H15	1.034025
O13	H16	0.963962
O13	H14	1.014885
O17	H18	0.960482
O19	H20	0.966199
O21	H22	0.962534

Total SCF energy

	Value	Units
Total Energy	-782.04987705	Eh
Nuclear Repulsion	649.77310594	Eh
Electronic Energy	-1431.82298299	Eh
One Electron Energy	-2365.52300501	Eh
Two Electron Energy	933.70002202	Eh
Potential Energy	-1559.38260790	Eh
Kinetic Energy	777.33273085	Eh
Virial Ratio	2.00606837

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.41410	-2.25224	1.16186
y	2.74003	-2.03084	0.70920
z	0.48616	-0.12600	0.36017
μ [Debye]			3.57897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04987705	Eh
Dispersion correction	-0.00733036	Eh
Final Single Point Energy	-781.98489874	Eh
Nuclear Repulsion	649.77310594	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF24_orca
B	-0.451976	-0.163586	0.010792
F	-0.815631	-1.281741	-0.692765
F	0.264079	-0.469026	1.164195
F	0.345582	0.685802	-0.808827
O	-1.690875	0.588540	0.376560
H	-2.780034	0.156727	0.164838
H	1.876887	0.716107	-0.805751
H	3.681091	-1.266510	1.563993
H	4.000266	3.438970	-1.649788
H	-3.917294	-3.454596	-0.179984
O	2.867851	0.721644	-0.664316
H	3.226544	1.673006	-0.686843
O	-3.864009	-0.297687	-0.039223
H	-3.803909	-1.280512	-0.285648
H	3.066143	0.237686	0.228052
H	-4.337581	0.165903	-0.739260
O	3.702709	3.117925	-0.793631
H	4.273605	3.515696	-0.130451
O	3.176966	-0.447956	1.527463
H	2.282261	-0.653680	1.828068
O	-3.582991	-2.733772	-0.720356
H	-2.654141	-2.914991	-0.896034
H	-1.632226	1.119827	1.177457

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	1.391534
B1	O5	1.494774
B1	F2	1.370222
B1	F4	1.424547
O5	H6	1.190612
O5	H23	0.962882
H6	O13	1.192952
H7	O11	1.001022
H8	O19	0.962033
H9	O17	0.961569
H10	O21	0.960910
O11	H12	1.016985
O11	H15	1.034338
O13	H16	0.963970
O13	H14	1.015028
O17	H18	0.961224
O19	H20	0.966014
O21	H22	0.962531

Total SCF energy

	Value	Units
Total Energy	-782.04987068	Eh
Nuclear Repulsion	649.77889426	Eh
Electronic Energy	-1431.82876494	Eh
One Electron Energy	-2365.53451825	Eh
Two Electron Energy	933.70575332	Eh
Potential Energy	-1559.38109126	Eh
Kinetic Energy	777.33122058	Eh
Virial Ratio	2.00607032

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.40944	-2.24727	1.16217
y	2.75315	-2.04155	0.71160
z	0.49373	-0.12674	0.36700
μ [Debye]			3.58718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04987068	Eh
Dispersion correction	-0.0073308	Eh
Final Single Point Energy	-781.98489215	Eh
Nuclear Repulsion	649.77889426	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF24_orca
B	-0.449695	-0.169358	0.009949
F	-0.814002	-1.287517	-0.693646
F	0.264485	-0.473416	1.162102
F	0.347293	0.680589	-0.811365
O	-1.689859	0.584737	0.375300
H	-2.779545	0.157065	0.161816
H	1.876434	0.717353	-0.806572
H	3.683274	-1.261555	1.560139
H	4.012612	3.441869	-1.647140
H	-3.919378	-3.451864	-0.175108
O	2.867679	0.722949	-0.664698
H	3.228923	1.673579	-0.692116
O	-3.865070	-0.295236	-0.040200
H	-3.806133	-1.278891	-0.285200
H	3.064059	0.241532	0.230433
H	-4.339876	0.166318	-0.740723
O	3.706243	3.116780	-0.795114
H	4.261907	3.520465	-0.121178
O	3.174910	-0.445787	1.526113
H	2.281525	-0.656480	1.826481
O	-3.585956	-2.731425	-0.716732
H	-2.656752	-2.912697	-0.890826
H	-1.629799	1.114783	1.176776

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	1.389230
B1	O5	1.496712
B1	F2	1.370418
B1	F4	1.425537
O5	H6	1.189914
O5	H23	0.962767
H6	O13	1.193210
H7	O11	1.001362
H8	O19	0.961805
H9	O17	0.962026
H10	O21	0.961020
O11	H12	1.017323
O11	H15	1.035175
O13	H16	0.963953
O13	H14	1.015419
O17	H18	0.962244
O19	H20	0.965789
O21	H22	0.962595

Total SCF energy

	Value	Units
Total Energy	-782.04986328	Eh
Nuclear Repulsion	649.80033116	Eh
Electronic Energy	-1431.85019444	Eh
One Electron Energy	-2365.57706003	Eh
Two Electron Energy	933.72686559	Eh
Potential Energy	-1559.37810427	Eh
Kinetic Energy	777.32824099	Eh
Virial Ratio	2.00607417

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.39695	-2.23146	1.16550
y	2.80257	-2.07963	0.72294
z	0.51375	-0.13060	0.38316
μ [Debye]			3.61957

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04986328	Eh
Dispersion correction	-0.00733194	Eh
Final Single Point Energy	-781.98488749	Eh
Nuclear Repulsion	649.80033116	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF24_orca
B	-0.449899	-0.170548	0.009297
F	-0.814521	-1.288533	-0.694266
F	0.264434	-0.474826	1.161418
F	0.347233	0.679231	-0.811983
O	-1.689644	0.584029	0.374892
H	-2.779611	0.157283	0.161783
H	1.876342	0.716547	-0.807400
H	3.684712	-1.260205	1.559985
H	4.016313	3.440982	-1.646261
H	-3.920002	-3.451239	-0.173660
O	2.867479	0.723986	-0.664881
H	3.226715	1.675343	-0.689481
O	-3.865417	-0.294684	-0.040744
H	-3.806881	-1.278510	-0.285187
H	3.064319	0.240321	0.228952
H	-4.339893	0.166842	-0.741501
O	3.706811	3.117443	-0.795050
H	4.260087	3.521657	-0.120227
O	3.175512	-0.444844	1.525654
H	2.282253	-0.656315	1.826126
O	-3.586536	-2.731276	-0.715859
H	-2.657288	-2.912533	-0.889837
H	-1.629264	1.113652	1.176685

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	1.389331
B1	O5	1.496668
B1	F2	1.370343
B1	F4	1.425498
O5	H6	1.189771
O5	H23	0.962818
H6	O13	1.193426
H7	O11	1.001359
H8	O19	0.961913
H9	O17	0.961784
H10	O21	0.961003
O11	H12	1.017220
O11	H15	1.035189
O13	H16	0.963947
O13	H14	1.015427
O17	H18	0.961712
O19	H20	0.965875
O21	H22	0.962613

Total SCF energy

	Value	Units
Total Energy	-782.04986040	Eh
Nuclear Repulsion	649.78712273	Eh
Electronic Energy	-1431.83698313	Eh
One Electron Energy	-2365.54887851	Eh
Two Electron Energy	933.71189538	Eh
Potential Energy	-1559.37935439	Eh
Kinetic Energy	777.32949400	Eh
Virial Ratio	2.00607254

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.39868	-2.23221	1.16647
y	2.81121	-2.08869	0.72252
z	0.52153	-0.13397	0.38757
μ [Debye]			3.62408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.0498604	Eh
Dispersion correction	-0.00733182	Eh
Final Single Point Energy	-781.98488942	Eh
Nuclear Repulsion	649.78712273	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF24_orca
B	-0.450712	-0.173830	0.007172
F	-0.816359	-1.291298	-0.696188
F	0.264361	-0.479104	1.159488
F	0.346926	0.675251	-0.813798
O	-1.688947	0.581905	0.373595
H	-2.779487	0.157594	0.161176
H	1.876298	0.716632	-0.808619
H	3.688761	-1.257594	1.558887
H	4.027671	3.438882	-1.643011
H	-3.922247	-3.449461	-0.168859
O	2.867194	0.725754	-0.665137
H	3.225353	1.677285	-0.688907
O	-3.866433	-0.292977	-0.042412
H	-3.809289	-1.277289	-0.284917
H	3.064885	0.241911	0.228260
H	-4.339577	0.168735	-0.743934
O	3.707109	3.119213	-0.794919
H	4.251642	3.525744	-0.115887
O	3.177564	-0.443203	1.524855
H	2.284548	-0.656986	1.825001
O	-3.588665	-2.731143	-0.713056
H	-2.659339	-2.912251	-0.886847
H	-1.628043	1.110057	1.176457

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	1.390091
B1	O5	1.496204
B1	F2	1.370090
B1	F4	1.425187
O5	H6	1.189302
O5	H23	0.962934
H6	O13	1.194116
H7	O11	1.001272
H8	O19	0.962140
H9	O17	0.961358
H10	O21	0.960941
O11	H12	1.016983
O11	H15	1.035057
O13	H16	0.963938
O13	H14	1.015354
O17	H18	0.960660
O19	H20	0.966058
O21	H22	0.962627

Total SCF energy

	Value	Units
Total Energy	-782.04984707	Eh
Nuclear Repulsion	649.72783949	Eh
Electronic Energy	-1431.77768656	Eh
One Electron Energy	-2365.42852585	Eh
Two Electron Energy	933.65083929	Eh
Potential Energy	-1559.38238066	Eh
Kinetic Energy	777.33253359	Eh
Virial Ratio	2.00606859

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.40716	-2.23473	1.17243
y	2.84059	-2.11192	0.72867
z	0.54353	-0.14643	0.39710
μ [Debye]			3.65105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04984707	Eh
Dispersion correction	-0.00733092	Eh
Final Single Point Energy	-781.98489016	Eh
Nuclear Repulsion	649.72783949	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF24_orca
B	-0.450712	-0.173830	0.007172
F	-0.816359	-1.291298	-0.696188
F	0.264361	-0.479104	1.159488
F	0.346926	0.675251	-0.813798
O	-1.688947	0.581905	0.373595
H	-2.779487	0.157594	0.161176
H	1.876298	0.716632	-0.808619
H	3.688761	-1.257594	1.558887
H	4.027671	3.438882	-1.643011
H	-3.922247	-3.449461	-0.168859
O	2.867194	0.725754	-0.665137
H	3.225353	1.677285	-0.688907
O	-3.866433	-0.292977	-0.042412
H	-3.809289	-1.277289	-0.284917
H	3.064885	0.241911	0.228260
H	-4.339577	0.168735	-0.743934
O	3.707109	3.119213	-0.794919
H	4.251642	3.525744	-0.115887
O	3.177564	-0.443203	1.524855
H	2.284548	-0.656986	1.825001
O	-3.588665	-2.731143	-0.713056
H	-2.659339	-2.912251	-0.886847
H	-1.628043	1.110057	1.176457

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	1.390091
B1	O5	1.496204
B1	F2	1.370090
B1	F4	1.425187
O5	H6	1.189302
O5	H23	0.962934
H6	O13	1.194116
H7	O11	1.001272
H8	O19	0.962140
H9	O17	0.961358
H10	O21	0.960941
O11	H12	1.016983
O11	H15	1.035057
O13	H16	0.963938
O13	H14	1.015354
O17	H18	0.960660
O19	H20	0.966058
O21	H22	0.962627

Total SCF energy

	Value	Units
Total Energy	-782.04983484	Eh
Nuclear Repulsion	649.72783949	Eh
Electronic Energy	-1431.77767433	Eh
One Electron Energy	-2365.42766203	Eh
Two Electron Energy	933.64998770	Eh
Potential Energy	-1559.38160295	Eh
Kinetic Energy	777.33176811	Eh
Virial Ratio	2.00606957

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.40716	-2.23482	1.17235
y	2.84059	-2.11194	0.72865
z	0.54353	-0.14652	0.39701
μ [Debye]			3.65077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04983484	Eh
Dispersion correction	-0.00733092	Eh
Final Single Point Energy	-781.98487793	Eh
Nuclear Repulsion	649.72783949	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