/9H2O/9Agua-BF3/acidity/gas CONF1

Title:	/9H2O/9Agua-BF3/acidity/gas CONF1_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497813
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H17BF3O9
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]

30
/9H2O/9Agua-BF3/acidity/gas CONF1_orca
B	-1.234521	-1.610966	0.057165
F	-2.471587	-0.921564	0.107993
F	-0.470701	-1.229378	1.188164
F	-1.482735	-2.975965	0.076330
O	-0.472760	-1.221334	-1.132679
H	-0.791243	-1.698747	-1.901077
H	2.177237	1.782834	1.427035
H	0.129548	1.712253	0.308595
H	2.722511	-0.441212	-1.504862
O	-0.067853	1.516937	-1.417751
H	-0.983232	1.841498	-1.538466
O	2.912567	1.359746	-1.535842
H	3.071621	1.504666	-0.579751
H	-0.165381	0.544907	-1.414287
H	2.006799	1.659147	-1.678495
O	0.135341	1.659800	1.292634
H	0.064131	0.710650	1.455917
O	3.085436	1.511256	1.237161
H	3.071766	0.546945	1.398506
O	2.520158	-1.381837	-1.317256
H	1.554900	-1.426939	-1.296493
O	-2.646160	1.970538	1.433218
H	-2.811771	1.023196	1.447029
H	-1.675057	2.027087	1.516077
O	-2.804307	1.964314	-1.335328
H	-2.828186	2.150052	-0.373674
H	-2.991464	1.021504	-1.367591
O	2.735923	-1.267748	1.405149
H	2.783469	-1.412465	0.434184
H	1.808895	-1.422948	1.605447

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	1.387516
B1	F3	1.417106
B1	F2	1.417107
B1	O5	1.465545
O5	H6	0.959057
H7	O18	0.966764
H8	O16	0.985453
H9	O20	0.980264
O10	H11	0.978688
O10	H14	0.976917
O12	H15	0.964576
O12	H13	0.980005
O16	H17	0.965721
O18	H19	0.977811
O20	H21	0.966534
O22	H24	0.976271
O22	H23	0.961808
O25	H27	0.961748
O25	H26	0.979718
O28	H29	0.982841
O28	H30	0.961034

Total SCF energy

	Value	Units
Total Energy	-1010.05441028	Eh
Nuclear Repulsion	1063.03497740	Eh
Electronic Energy	-2073.08938768	Eh
One Electron Energy	-3534.52743668	Eh
Two Electron Energy	1461.43804900	Eh
Potential Energy	-2014.04670748	Eh
Kinetic Energy	1003.99229720	Eh
Virial Ratio	2.00603801

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	12.02645	-13.58427	-1.55782
y	15.92952	-16.19318	-0.26366
z	-3.41669	2.94498	-0.47171
μ [Debye]			4.19113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05441028	Eh
Dispersion correction	-0.01330447	Eh
Final Single Point Energy	-1009.959354	Eh
Nuclear Repulsion	1063.0349774	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF1_orca
B	-1.234419	-1.611409	0.057421
F	-2.470177	-0.920421	0.109381
F	-0.468262	-1.229249	1.186709
F	-1.482979	-2.975730	0.078360
O	-0.473711	-1.223582	-1.133881
H	-0.794208	-1.699696	-1.902053
H	2.177377	1.783967	1.429108
H	0.128490	1.715130	0.309838
H	2.723141	-0.441115	-1.504579
O	-0.066944	1.516625	-1.416326
H	-0.982103	1.842199	-1.535730
O	2.910544	1.359031	-1.535737
H	3.070648	1.503735	-0.579828
H	-0.165084	0.544659	-1.412629
H	2.004954	1.658853	-1.677630
O	0.135039	1.661920	1.293730
H	0.063251	0.712583	1.455961
O	3.084272	1.510599	1.235777
H	3.070149	0.546773	1.399519
O	2.521637	-1.382156	-1.318640
H	1.556445	-1.427801	-1.297240
O	-2.647938	1.969311	1.431714
H	-2.811491	1.021099	1.449428
H	-1.677117	2.028176	1.517461
O	-2.805160	1.964436	-1.338298
H	-2.822850	2.151689	-0.377112
H	-2.990145	1.021437	-1.368207
O	2.736538	-1.267263	1.403239
H	2.783311	-1.413852	0.432517
H	1.810142	-1.423701	1.604801

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	1.386936
B1	F3	1.417157
B1	F2	1.416779
B1	O5	1.465704
O5	H6	0.958901
H7	O18	0.966729
H8	O16	0.985352
H9	O20	0.980171
O10	H11	0.978658
O10	H14	0.976915
O12	H15	0.964427
O12	H13	0.979967
O16	H17	0.965771
O18	H19	0.977738
O20	H21	0.966508
O22	H23	0.962377
O22	H24	0.976376
O25	H26	0.979416
O25	H27	0.961437
O28	H29	0.982841
O28	H30	0.960890

Total SCF energy

	Value	Units
Total Energy	-1010.05441817	Eh
Nuclear Repulsion	1063.05859157	Eh
Electronic Energy	-2073.11300974	Eh
One Electron Energy	-3534.57767617	Eh
Two Electron Energy	1461.46466643	Eh
Potential Energy	-2014.04870680	Eh
Kinetic Energy	1003.99428863	Eh
Virial Ratio	2.00603602

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	12.02305	-13.57823	-1.55518
y	15.93103	-16.19212	-0.26109
z	-3.40935	2.95023	-0.45911
μ [Debye]			4.17468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05441817	Eh
Dispersion correction	-0.01330326	Eh
Final Single Point Energy	-1009.95936025	Eh
Nuclear Repulsion	1063.05859157	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF1_orca
B	-1.233996	-1.611530	0.057744
F	-2.468639	-0.919196	0.110678
F	-0.465789	-1.228508	1.185467
F	-1.483105	-2.975244	0.080764
O	-0.474422	-1.225301	-1.134968
H	-0.796968	-1.700086	-1.903012
H	2.177264	1.783890	1.429336
H	0.129715	1.716877	0.312015
H	2.723119	-0.441205	-1.505141
O	-0.066139	1.516435	-1.413596
H	-0.980827	1.841323	-1.537280
O	2.909307	1.358257	-1.534765
H	3.068814	1.502953	-0.578737
H	-0.163286	0.544375	-1.411085
H	2.003639	1.657421	-1.677173
O	0.134085	1.663955	1.295844
H	0.063164	0.714443	1.457555
O	3.084092	1.510206	1.236387
H	3.069371	0.545955	1.397631
O	2.522931	-1.382572	-1.319305
H	1.557807	-1.429554	-1.299246
O	-2.649200	1.969465	1.432250
H	-2.811745	1.020766	1.448762
H	-1.678564	2.029089	1.518740
O	-2.802742	1.964954	-1.339023
H	-2.827264	2.150906	-0.378078
H	-2.989707	1.022576	-1.371571
O	2.737142	-1.267745	1.402430
H	2.784671	-1.412520	0.431417
H	1.810624	-1.424128	1.603052

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	1.386471
B1	F3	1.417253
B1	F2	1.416500
B1	O5	1.465840
O5	H6	0.958827
H7	O18	0.966680
H8	O16	0.985261
H9	O20	0.980195
O10	H11	0.978521
O10	H14	0.976906
O12	H15	0.964372
O12	H13	0.979984
O16	H17	0.965792
O18	H19	0.977751
O20	H21	0.966475
O22	H23	0.962665
O22	H24	0.976304
O25	H26	0.979079
O25	H27	0.961297
O28	H29	0.982896
O28	H30	0.960802

Total SCF energy

	Value	Units
Total Energy	-1010.05442203	Eh
Nuclear Repulsion	1063.08340799	Eh
Electronic Energy	-2073.13783002	Eh
One Electron Energy	-3534.63368223	Eh
Two Electron Energy	1461.49585221	Eh
Potential Energy	-2014.05070362	Eh
Kinetic Energy	1003.99628159	Eh
Virial Ratio	2.00603403

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	12.00968	-13.57303	-1.56336
y	15.92654	-16.18750	-0.26096
z	-3.42348	2.95263	-0.47085
μ [Debye]			4.20273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05442203	Eh
Dispersion correction	-0.01330148	Eh
Final Single Point Energy	-1009.95936708	Eh
Nuclear Repulsion	1063.08340799	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF1_orca
B	-1.232999	-1.611134	0.057843
F	-2.467740	-0.918936	0.110906
F	-0.464242	-1.227197	1.184985
F	-1.482626	-2.974801	0.082415
O	-0.474125	-1.225530	-1.135521
H	-0.797927	-1.699710	-1.903528
H	2.177166	1.783376	1.429467
H	0.128113	1.717090	0.313707
H	2.722761	-0.441451	-1.506242
O	-0.065659	1.516127	-1.413010
H	-0.980386	1.841301	-1.535896
O	2.908525	1.357598	-1.534266
H	3.067855	1.502936	-0.578220
H	-0.163185	0.544199	-1.410046
H	2.002543	1.656192	-1.676848
O	0.134245	1.665039	1.297660
H	0.062651	0.715739	1.460068
O	3.084097	1.509881	1.236742
H	3.069607	0.545364	1.397171
O	2.523613	-1.383080	-1.319742
H	1.558534	-1.431495	-1.301234
O	-2.650482	1.969897	1.434076
H	-2.811967	1.021381	1.445213
H	-1.679666	2.029880	1.517026
O	-2.802644	1.965211	-1.339337
H	-2.827735	2.150312	-0.378094
H	-2.989008	1.022544	-1.372737
O	2.737614	-1.267649	1.401734
H	2.785553	-1.412919	0.430776
H	1.810871	-1.423903	1.602036

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	1.386544
B1	F3	1.417337
B1	F2	1.416524
B1	O5	1.465844
O5	H6	0.958921
H7	O18	0.966678
H8	O16	0.985348
H9	O20	0.980361
O10	H11	0.978552
O10	H14	0.976813
O12	H15	0.964516
O12	H13	0.980068
O16	H17	0.965750
O18	H19	0.977875
O20	H21	0.966470
O22	H23	0.962229
O22	H24	0.976198
O25	H26	0.979224
O25	H27	0.961493
O28	H29	0.982935
O28	H30	0.960931

Total SCF energy

	Value	Units
Total Energy	-1010.05442906	Eh
Nuclear Repulsion	1063.06212627	Eh
Electronic Energy	-2073.11655533	Eh
One Electron Energy	-3534.58458095	Eh
Two Electron Energy	1461.46802562	Eh
Potential Energy	-2014.05003768	Eh
Kinetic Energy	1003.99560862	Eh
Virial Ratio	2.00603471

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	11.99889	-13.56517	-1.56627
y	15.92020	-16.18404	-0.26384
z	-3.43305	2.95400	-0.47905
μ [Debye]			4.21687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05442906	Eh
Dispersion correction	-0.01330137	Eh
Final Single Point Energy	-1009.95937045	Eh
Nuclear Repulsion	1063.06212627	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF1_orca
B	-1.232999	-1.611134	0.057843
F	-2.467740	-0.918936	0.110906
F	-0.464242	-1.227197	1.184985
F	-1.482626	-2.974801	0.082415
O	-0.474125	-1.225530	-1.135521
H	-0.797927	-1.699710	-1.903528
H	2.177166	1.783376	1.429467
H	0.128113	1.717090	0.313707
H	2.722761	-0.441451	-1.506242
O	-0.065659	1.516127	-1.413010
H	-0.980386	1.841301	-1.535896
O	2.908525	1.357598	-1.534266
H	3.067855	1.502936	-0.578220
H	-0.163185	0.544199	-1.410046
H	2.002543	1.656192	-1.676848
O	0.134245	1.665039	1.297660
H	0.062651	0.715739	1.460068
O	3.084097	1.509881	1.236742
H	3.069607	0.545364	1.397171
O	2.523613	-1.383080	-1.319742
H	1.558534	-1.431495	-1.301234
O	-2.650482	1.969897	1.434076
H	-2.811967	1.021381	1.445213
H	-1.679666	2.029880	1.517026
O	-2.802644	1.965211	-1.339337
H	-2.827735	2.150312	-0.378094
H	-2.989008	1.022544	-1.372737
O	2.737614	-1.267649	1.401734
H	2.785553	-1.412919	0.430776
H	1.810871	-1.423903	1.602036

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	1.386544
B1	F3	1.417337
B1	F2	1.416524
B1	O5	1.465844
O5	H6	0.958921
H7	O18	0.966678
H8	O16	0.985348
H9	O20	0.980361
O10	H11	0.978552
O10	H14	0.976813
O12	H15	0.964516
O12	H13	0.980068
O16	H17	0.965750
O18	H19	0.977875
O20	H21	0.966470
O22	H23	0.962229
O22	H24	0.976198
O25	H26	0.979224
O25	H27	0.961493
O28	H29	0.982935
O28	H30	0.960931

Total SCF energy

	Value	Units
Total Energy	-1010.05442335	Eh
Nuclear Repulsion	1063.06212627	Eh
Electronic Energy	-2073.11654962	Eh
One Electron Energy	-3534.58434923	Eh
Two Electron Energy	1461.46779961	Eh
Potential Energy	-2014.04969001	Eh
Kinetic Energy	1003.99526666	Eh
Virial Ratio	2.00603505

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	11.99889	-13.56512	-1.56623
y	15.92020	-16.18403	-0.26383
z	-3.43305	2.95407	-0.47898
μ [Debye]			4.21671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05442335	Eh
Dispersion correction	-0.01330137	Eh
Final Single Point Energy	-1009.95936474	Eh
Nuclear Repulsion	1063.06212627	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