/9H2O/9Agua-BF3/acidity/water CONF37

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF37_orca
B	-1.228953	-1.352279	0.609604
F	-2.442422	-0.822302	0.109182
F	-0.664017	-0.411282	1.494735
F	-1.533755	-2.513805	1.329613
O	-0.274276	-1.598668	-0.452732
H	-0.594661	-2.262339	-1.075038
H	1.781900	-0.033441	1.871270
H	-1.064938	2.366868	-0.032854
H	3.846401	0.117256	-2.092896
O	0.719046	0.530163	-2.081153
H	1.193283	1.105702	-1.434409
O	1.995220	2.089601	-0.233176
H	2.300047	1.378620	0.372489
H	0.405182	-0.222935	-1.546976
H	1.175154	2.407759	0.178090
O	-0.678272	2.532439	0.855297
H	-0.567727	1.645369	1.219309
O	2.658037	0.040004	1.479622
H	2.708851	-0.734232	0.873003
O	3.329886	-0.570291	-2.527752
H	2.428842	-0.197199	-2.559813
O	-3.500384	1.696906	1.693541
H	-3.349625	0.860314	1.250007
H	-2.675783	2.180036	1.550559
O	-1.734500	1.854762	-1.613931
H	-2.299428	1.142119	-1.297003
H	-0.919152	1.403872	-1.906263
O	2.609729	-2.061450	-0.267731
H	2.922087	-1.610807	-1.077607
H	1.641571	-2.034464	-0.332149

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	1.400164
B1	F3	1.409995
B1	F2	1.415558
B1	O5	1.449370
O5	H6	0.964557
H7	O18	0.962496
H8	O16	0.982719
H9	O20	0.963643
O10	H14	0.975199
O10	H11	0.987129
O12	H13	0.982468
O12	H15	0.971016
O16	H17	0.965204
O18	H19	0.984891
O20	H21	0.975759
O22	H24	0.966346
O22	H23	0.958821
O25	H26	0.963041
O25	H27	0.976500
O28	H30	0.970674
O28	H29	0.978032

Solvation input


CPCM Dielectric	-0.12664040Eh
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	-1010.14575964	Eh
Nuclear Repulsion	1056.55939210	Eh
Electronic Energy	-2066.70515173	Eh
One Electron Energy	-3520.65475923	Eh
Two Electron Energy	1453.94960749	Eh
Potential Energy	-2014.06656118	Eh
Kinetic Energy	1003.92080155	Eh
Virial Ratio	2.00620065

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	14.25662	-13.47007	0.78655
y	11.93952	-12.69642	-0.75690
z	-9.21383	7.74638	-1.46745
μ [Debye]			4.64876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14575964	Eh
Dispersion correction	-0.01319606	Eh
Final Single Point Energy	-1010.05592198	Eh
CPCM Dielectric	-0.1266404	Eh
Nuclear Repulsion	1056.5593921	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF37_orca
B	-1.222139	-1.351401	0.613228
F	-2.430651	-0.808840	0.111925
F	-0.650962	-0.416801	1.503017
F	-1.540436	-2.513385	1.328611
O	-0.269890	-1.597253	-0.450538
H	-0.592134	-2.254621	-1.076864
H	1.785539	-0.035878	1.873676
H	-1.072809	2.369429	-0.027014
H	3.847197	0.108691	-2.103821
O	0.720157	0.528058	-2.081411
H	1.187608	1.109191	-1.435485
O	1.993078	2.087355	-0.233935
H	2.298192	1.377422	0.372294
H	0.407409	-0.223119	-1.543336
H	1.175010	2.408545	0.179285
O	-0.671785	2.536490	0.853791
H	-0.567504	1.649627	1.220228
O	2.659836	0.039756	1.478197
H	2.709024	-0.734162	0.872220
O	3.320397	-0.575283	-2.530618
H	2.424484	-0.193188	-2.555618
O	-3.508280	1.689666	1.692891
H	-3.359130	0.856645	1.236615
H	-2.684286	2.171007	1.551454
O	-1.730743	1.856952	-1.616806
H	-2.293400	1.142738	-1.299554
H	-0.914345	1.406114	-1.906728
O	2.609438	-2.062026	-0.265309
H	2.917076	-1.611130	-1.076537
H	1.641400	-2.034332	-0.329007

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	1.401175
B1	F3	1.411186
B1	F2	1.416396
B1	O5	1.448730
O5	H6	0.963462
H7	O18	0.962559
H8	O16	0.982114
H9	O20	0.963065
O10	H14	0.975501
O10	H11	0.986634
O12	H13	0.982147
O12	H15	0.971159
O16	H17	0.965234
O18	H19	0.984163
O20	H21	0.974311
O22	H24	0.964707
O22	H23	0.961435
O25	H26	0.962981
O25	H27	0.976635
O28	H30	0.970527
O28	H29	0.977773

Solvation input


CPCM Dielectric	-0.12662727Eh
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	-1010.14594129	Eh
Nuclear Repulsion	1056.78633290	Eh
Electronic Energy	-2066.93227419	Eh
One Electron Energy	-3521.10541229	Eh
Two Electron Energy	1454.17313810	Eh
Potential Energy	-2014.07171109	Eh
Kinetic Energy	1003.92576980	Eh
Virial Ratio	2.00619585

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	14.19367	-13.43063	0.76304
y	11.93071	-12.67721	-0.74650
z	-9.24049	7.77773	-1.46276
μ [Debye]			4.60281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14594129	Eh
Dispersion correction	-0.01320166	Eh
Final Single Point Energy	-1010.05605433	Eh
CPCM Dielectric	-0.12662727	Eh
Nuclear Repulsion	1056.7863329	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF37_orca
B	-1.207049	-1.347512	0.620704
F	-2.407911	-0.782499	0.120194
F	-0.626644	-0.427395	1.522894
F	-1.545902	-2.513371	1.323281
O	-0.258474	-1.591078	-0.444597
H	-0.583658	-2.237068	-1.079699
H	1.792149	-0.040764	1.877902
H	-1.060436	2.376289	-0.025919
H	3.846025	0.088750	-2.130655
O	0.720707	0.529807	-2.079895
H	1.189831	1.108937	-1.434193
O	1.986132	2.087810	-0.231113
H	2.291933	1.377274	0.373619
H	0.408725	-0.220742	-1.539418
H	1.167262	2.407809	0.182557
O	-0.670835	2.543801	0.858464
H	-0.564616	1.655596	1.220853
O	2.663423	0.040086	1.476586
H	2.711495	-0.733328	0.870983
O	3.298254	-0.589062	-2.540352
H	2.409229	-0.192068	-2.547756
O	-3.530509	1.672079	1.684301
H	-3.375107	0.847306	1.209063
H	-2.707204	2.154536	1.556063
O	-1.726026	1.863512	-1.620934
H	-2.282770	1.144610	-1.303953
H	-0.907090	1.414917	-1.908224
O	2.608589	-2.063797	-0.259970
H	2.907522	-1.613765	-1.074898
H	1.640327	-2.034491	-0.321004

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	1.402734
B1	F3	1.413305
B1	F2	1.418386
B1	O5	1.447061
O5	H6	0.962498
H7	O18	0.962658
H8	O16	0.980807
H9	O20	0.962982
O10	H14	0.976100
O10	H11	0.986103
O12	H13	0.981874
O12	H15	0.971633
O16	H17	0.965151
O18	H19	0.983481
O20	H21	0.973665
O22	H24	0.962830
O22	H23	0.964495
O25	H26	0.962944
O25	H27	0.976949
O28	H30	0.970626
O28	H29	0.977751

Solvation input


CPCM Dielectric	-0.12699692Eh
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	-1010.14620623	Eh
Nuclear Repulsion	1057.14975490	Eh
Electronic Energy	-2067.29596113	Eh
One Electron Energy	-3521.80568190	Eh
Two Electron Energy	1454.50972077	Eh
Potential Energy	-2014.07385409	Eh
Kinetic Energy	1003.92764786	Eh
Virial Ratio	2.00619423

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	14.09546	-13.31763	0.77783
y	11.89545	-12.63939	-0.74395
z	-9.31560	7.83817	-1.47743
μ [Debye]			4.64620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14620623	Eh
Dispersion correction	-0.0132137	Eh
Final Single Point Energy	-1010.05616932	Eh
CPCM Dielectric	-0.12699692	Eh
Nuclear Repulsion	1057.1497549	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF37_orca
B	-1.194316	-1.343901	0.626582
F	-2.392492	-0.766960	0.129862
F	-0.611948	-0.435430	1.540640
F	-1.539805	-2.516043	1.315654
O	-0.247122	-1.582184	-0.439139
H	-0.573004	-2.221120	-1.081275
H	1.795749	-0.044414	1.880107
H	-1.063782	2.382951	-0.018357
H	3.841854	0.068332	-2.157277
O	0.724768	0.533040	-2.077750
H	1.189376	1.115279	-1.431071
O	1.984477	2.088392	-0.227676
H	2.288656	1.377857	0.377871
H	0.409383	-0.214439	-1.534463
H	1.164888	2.409375	0.184272
O	-0.659893	2.549953	0.859523
H	-0.566486	1.662203	1.226821
O	2.666041	0.039958	1.477430
H	2.715079	-0.733101	0.871150
O	3.278189	-0.605711	-2.552317
H	2.392577	-0.198781	-2.546684
O	-3.555830	1.656752	1.667444
H	-3.385954	0.835608	1.191605
H	-2.730982	2.142053	1.559459
O	-1.718369	1.871748	-1.626299
H	-2.273253	1.151745	-1.308311
H	-0.899029	1.422306	-1.911545
O	2.608079	-2.066064	-0.255225
H	2.901384	-1.619069	-1.074182
H	1.639162	-2.034277	-0.311941

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	1.402890
B1	F3	1.414204
B1	F2	1.419584
B1	O5	1.445585
O5	H6	0.962693
H7	O18	0.962640
H8	O16	0.980658
H9	O20	0.963384
O10	H14	0.976398
O10	H11	0.986436
O12	H13	0.981872
O12	H15	0.971832
O16	H17	0.965263
O18	H19	0.983667
O20	H21	0.974645
O22	H24	0.963095
O22	H23	0.964136
O25	H26	0.963025
O25	H27	0.977078
O28	H30	0.971096
O28	H29	0.978020

Solvation input


CPCM Dielectric	-0.12701701Eh
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	-1010.14634771	Eh
Nuclear Repulsion	1057.26660711	Eh
Electronic Energy	-2067.41295482	Eh
One Electron Energy	-3522.03650120	Eh
Two Electron Energy	1454.62354638	Eh
Potential Energy	-2014.07191469	Eh
Kinetic Energy	1003.92556698	Eh
Virial Ratio	2.00619646

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	13.98290	-13.24036	0.74254
y	11.88620	-12.61638	-0.73018
z	-9.35631	7.90216	-1.45416
μ [Debye]			4.54626

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14634771	Eh
Dispersion correction	-0.01321404	Eh
Final Single Point Energy	-1010.05624978	Eh
CPCM Dielectric	-0.12701701	Eh
Nuclear Repulsion	1057.26660711	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF37_orca
B	-1.180102	-1.342141	0.633615
F	-2.378824	-0.759368	0.144181
F	-0.602144	-0.445814	1.561992
F	-1.523235	-2.524867	1.303502
O	-0.232411	-1.566973	-0.433133
H	-0.556361	-2.199881	-1.082868
H	1.799019	-0.045817	1.882545
H	-1.057860	2.392251	-0.012680
H	3.831772	0.036482	-2.195991
O	0.731612	0.541199	-2.073023
H	1.196190	1.125594	-1.426807
O	1.982167	2.093008	-0.220649
H	2.288101	1.380448	0.382003
H	0.411713	-0.201891	-1.525942
H	1.160685	2.409805	0.191926
O	-0.652008	2.557291	0.864385
H	-0.567887	1.670452	1.235882
O	2.668918	0.041914	1.479760
H	2.720673	-0.732049	0.873822
O	3.248679	-0.632621	-2.571558
H	2.366996	-0.213468	-2.549528
O	-3.587044	1.635438	1.645127
H	-3.397477	0.820335	1.168676
H	-2.765225	2.131033	1.557883
O	-1.709698	1.884991	-1.631626
H	-2.262904	1.163849	-1.313134
H	-0.888908	1.436451	-1.914512
O	2.608517	-2.068096	-0.248218
H	2.895969	-1.629240	-1.074002
H	1.638517	-2.032438	-0.296685

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	1.401902
B1	F3	1.413974
B1	F2	1.419896
B1	O5	1.444513
O5	H6	0.963157
H7	O18	0.962630
H8	O16	0.980407
H9	O20	0.963715
O10	H14	0.976635
O10	H11	0.987393
O12	H15	0.972323
O12	H13	0.982103
O16	H17	0.965179
O18	H19	0.984306
O20	H21	0.976493
O22	H24	0.963645
O22	H23	0.962982
O25	H26	0.963078
O25	H27	0.977194
O28	H30	0.971864
O28	H29	0.978337

Solvation input


CPCM Dielectric	-0.12714773Eh
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	-1010.14642154	Eh
Nuclear Repulsion	1057.15552622	Eh
Electronic Energy	-2067.30194776	Eh
One Electron Energy	-3521.81159492	Eh
Two Electron Energy	1454.50964715	Eh
Potential Energy	-2014.07118693	Eh
Kinetic Energy	1003.92476539	Eh
Virial Ratio	2.00619733

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	13.87478	-13.14963	0.72515
y	11.91476	-12.62116	-0.70640
z	-9.41297	7.97657	-1.43640
μ [Debye]			4.46670

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14642154	Eh
Dispersion correction	-0.01320532	Eh
Final Single Point Energy	-1010.05631991	Eh
CPCM Dielectric	-0.12714773	Eh
Nuclear Repulsion	1057.15552622	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF37_orca
B	-1.175843	-1.345733	0.636102
F	-2.378298	-0.769549	0.151012
F	-0.606769	-0.453755	1.571653
F	-1.508033	-2.537269	1.292694
O	-0.223999	-1.555461	-0.431103
H	-0.543156	-2.188580	-1.083414
H	1.800597	-0.041087	1.882956
H	-1.053108	2.397151	-0.009085
H	3.818680	0.013661	-2.221768
O	0.738229	0.550255	-2.067976
H	1.208014	1.133405	-1.423049
O	1.983679	2.098841	-0.214462
H	2.291443	1.386401	0.387720
H	0.413768	-0.189571	-1.519039
H	1.159980	2.411791	0.197587
O	-0.647164	2.560087	0.868266
H	-0.573733	1.675059	1.245996
O	2.671978	0.045537	1.483216
H	2.725191	-0.728362	0.876517
O	3.229028	-0.654234	-2.586342
H	2.348566	-0.231169	-2.557311
O	-3.602913	1.625646	1.627105
H	-3.398369	0.810353	1.160584
H	-2.785624	2.130341	1.549966
O	-1.704633	1.895309	-1.631561
H	-2.260663	1.175737	-1.314660
H	-0.884043	1.446481	-1.913992
O	2.609863	-2.067539	-0.242914
H	2.895415	-1.637620	-1.074057
H	1.639397	-2.030402	-0.285673

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	1.400436
B1	F3	1.412348
B1	F2	1.418872
B1	O5	1.445309
O5	H6	0.963437
H7	O18	0.962601
H8	O16	0.980349
H9	O20	0.962646
O10	H14	0.976703
O10	H11	0.988278
O12	H15	0.972729
O12	H13	0.982300
O16	H17	0.965063
O18	H19	0.984802
O20	H21	0.977262
O22	H24	0.963654
O22	H23	0.961344
O25	H26	0.963005
O25	H27	0.977027
O28	H30	0.972117
O28	H29	0.978350

Solvation input


CPCM Dielectric	-0.12707198Eh
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	-1010.14632168	Eh
Nuclear Repulsion	1056.73230137	Eh
Electronic Energy	-2066.87862305	Eh
One Electron Energy	-3520.96874764	Eh
Two Electron Energy	1454.09012459	Eh
Potential Energy	-2014.07657328	Eh
Kinetic Energy	1003.93025161	Eh
Virial Ratio	2.00619173

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	13.84180	-13.13171	0.71008
y	11.98821	-12.67265	-0.68444
z	-9.42278	8.00561	-1.41716
μ [Debye]			4.38857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14632168	Eh
Dispersion correction	-0.0131876	Eh
Final Single Point Energy	-1010.05636396	Eh
CPCM Dielectric	-0.12707198	Eh
Nuclear Repulsion	1056.73230137	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF37_orca
B	-1.174900	-1.351824	0.637348
F	-2.378823	-0.779968	0.152748
F	-0.613492	-0.465203	1.580926
F	-1.501200	-2.552121	1.279708
O	-0.217027	-1.546527	-0.429596
H	-0.531095	-2.179299	-1.084880
H	1.804387	-0.033217	1.885054
H	-1.048093	2.399765	-0.005578
H	3.812381	-0.012018	-2.253463
O	0.743122	0.558425	-2.062173
H	1.216774	1.142085	-1.419603
O	1.985708	2.105985	-0.209088
H	2.296970	1.393587	0.391350
H	0.416439	-0.178400	-1.510398
H	1.159907	2.413316	0.203935
O	-0.644402	2.561596	0.872754
H	-0.578914	1.678521	1.255381
O	2.676451	0.052063	1.486287
H	2.729822	-0.722011	0.879884
O	3.207958	-0.678115	-2.600001
H	2.332892	-0.242541	-2.562109
O	-3.614332	1.616817	1.609301
H	-3.392349	0.801208	1.150500
H	-2.804342	2.133874	1.540985
O	-1.701646	1.904479	-1.627672
H	-2.260797	1.185770	-1.314564
H	-0.880660	1.456380	-1.909464
O	2.611803	-2.065031	-0.236024
H	2.893751	-1.644252	-1.072867
H	1.641233	-2.027776	-0.273695

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	1.399932
B1	F3	1.411246
B1	F2	1.418199
B1	O5	1.446997
O5	H6	0.963554
H7	O18	0.962696
H8	O16	0.980114
H9	O20	0.963899
O10	H14	0.976775
O10	H11	0.988889
O12	H15	0.973133
O12	H13	0.982304
O16	H17	0.964631
O18	H19	0.984766
O20	H21	0.978213
O22	H24	0.963379
O22	H23	0.961765
O25	H26	0.962927
O25	H27	0.976841
O28	H30	0.972015
O28	H29	0.978190

Solvation input


CPCM Dielectric	-0.12708425Eh
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	-1010.14618825	Eh
Nuclear Repulsion	1056.17094808	Eh
Electronic Energy	-2066.31713633	Eh
One Electron Energy	-3519.86267300	Eh
Two Electron Energy	1453.54553667	Eh
Potential Energy	-2014.07551635	Eh
Kinetic Energy	1003.92932810	Eh
Virial Ratio	2.00619253

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	13.85214	-13.13498	0.71716
y	12.08670	-12.74033	-0.65362
z	-9.41913	8.01375	-1.40539
μ [Debye]			4.34094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14618825	Eh
Dispersion correction	-0.01316848	Eh
Final Single Point Energy	-1010.05637729	Eh
CPCM Dielectric	-0.12708425	Eh
Nuclear Repulsion	1056.17094808	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF37_orca
B	-1.179513	-1.359936	0.634710
F	-2.383134	-0.790331	0.147900
F	-0.623248	-0.477638	1.584092
F	-1.504028	-2.566096	1.266826
O	-0.215252	-1.544727	-0.430751
H	-0.525155	-2.177953	-1.087480
H	1.809635	-0.022311	1.888088
H	-1.046655	2.397840	-0.002070
H	3.804726	-0.026708	-2.269201
O	0.745325	0.563404	-2.057405
H	1.222533	1.146155	-1.416657
O	1.988918	2.113097	-0.206684
H	2.303832	1.401461	0.392596
H	0.417687	-0.172224	-1.504593
H	1.161843	2.415497	0.207724
O	-0.643237	2.560374	0.876360
H	-0.582554	1.679077	1.262714
O	2.681579	0.060483	1.488363
H	2.733123	-0.713968	0.882815
O	3.198412	-0.692186	-2.608958
H	2.325451	-0.254515	-2.565277
O	-3.614577	1.617042	1.594703
H	-3.379429	0.797470	1.148452
H	-2.810008	2.141798	1.530760
O	-1.701643	1.909022	-1.619215
H	-2.265158	1.191537	-1.311308
H	-0.881546	1.460533	-1.902164
O	2.614211	-2.059829	-0.231230
H	2.891692	-1.645909	-1.072813
H	1.643731	-2.025003	-0.265319

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	1.399894
B1	F3	1.410392
B1	F2	1.417793
B1	O5	1.448846
O5	H6	0.963487
H7	O18	0.962768
H8	O16	0.980205
H9	O20	0.962243
O10	H14	0.976779
O10	H11	0.988880
O12	H15	0.973259
O12	H13	0.982208
O16	H17	0.964176
O18	H19	0.984439
O20	H21	0.977510
O22	H24	0.962699
O22	H23	0.962358
O25	H26	0.962881
O25	H27	0.976607
O28	H29	0.978053
O28	H30	0.971703

Solvation input


CPCM Dielectric	-0.12707376Eh
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	-1010.14601496	Eh
Nuclear Repulsion	1055.61070995	Eh
Electronic Energy	-2065.75672491	Eh
One Electron Energy	-3518.73947287	Eh
Two Electron Energy	1452.98274796	Eh
Potential Energy	-2014.07902847	Eh
Kinetic Energy	1003.93301351	Eh
Virial Ratio	2.00618866

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	13.89998	-13.17704	0.72294
y	12.17989	-12.82092	-0.64104
z	-9.37417	7.98754	-1.38663
μ [Debye]			4.29579

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14601496	Eh
Dispersion correction	-0.01315344	Eh
Final Single Point Energy	-1010.05637967	Eh
CPCM Dielectric	-0.12707376	Eh
Nuclear Repulsion	1055.61070995	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF37_orca
B	-1.179513	-1.359936	0.634710
F	-2.383134	-0.790331	0.147900
F	-0.623248	-0.477638	1.584092
F	-1.504028	-2.566096	1.266826
O	-0.215252	-1.544727	-0.430751
H	-0.525155	-2.177953	-1.087480
H	1.809635	-0.022311	1.888088
H	-1.046655	2.397840	-0.002070
H	3.804726	-0.026708	-2.269201
O	0.745325	0.563404	-2.057405
H	1.222533	1.146155	-1.416657
O	1.988918	2.113097	-0.206684
H	2.303832	1.401461	0.392596
H	0.417687	-0.172224	-1.504593
H	1.161843	2.415497	0.207724
O	-0.643237	2.560374	0.876360
H	-0.582554	1.679077	1.262714
O	2.681579	0.060483	1.488363
H	2.733123	-0.713968	0.882815
O	3.198412	-0.692186	-2.608958
H	2.325451	-0.254515	-2.565277
O	-3.614577	1.617042	1.594703
H	-3.379429	0.797470	1.148452
H	-2.810008	2.141798	1.530760
O	-1.701643	1.909022	-1.619215
H	-2.265158	1.191537	-1.311308
H	-0.881546	1.460533	-1.902164
O	2.614211	-2.059829	-0.231230
H	2.891692	-1.645909	-1.072813
H	1.643731	-2.025003	-0.265319

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	1.399894
B1	F3	1.410392
B1	F2	1.417793
B1	O5	1.448846
O5	H6	0.963487
H7	O18	0.962768
H8	O16	0.980205
H9	O20	0.962243
O10	H14	0.976779
O10	H11	0.988880
O12	H15	0.973259
O12	H13	0.982208
O16	H17	0.964176
O18	H19	0.984439
O20	H21	0.977510
O22	H24	0.962699
O22	H23	0.962358
O25	H26	0.962881
O25	H27	0.976607
O28	H29	0.978053
O28	H30	0.971703

Solvation input


CPCM Dielectric	-0.12707486Eh
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	-1010.14600737	Eh
Nuclear Repulsion	1055.61070995	Eh
Electronic Energy	-2065.75671733	Eh
One Electron Energy	-3518.73867091	Eh
Two Electron Energy	1452.98195359	Eh
Potential Energy	-2014.07849752	Eh
Kinetic Energy	1003.93249015	Eh
Virial Ratio	2.00618918

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	13.89998	-13.17696	0.72302
y	12.17989	-12.82077	-0.64088
z	-9.37417	7.98756	-1.38661
μ [Debye]			4.29570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14600737	Eh
Dispersion correction	-0.01315344	Eh
Final Single Point Energy	-1010.05637208	Eh
CPCM Dielectric	-0.12707486	Eh
Nuclear Repulsion	1055.61070995	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/acidity/water CONF37_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497825
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 )
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

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