/9H2O/9Agua-BF3/acidity/water CONF83

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF83_orca
B	-1.592530	-1.353907	0.175903
F	-2.414713	-0.356050	0.713407
F	-0.384486	-1.353839	0.940603
F	-2.203290	-2.603780	0.338485
O	-1.316955	-1.066910	-1.214561
H	-1.374932	-1.850648	-1.769983
H	1.590260	1.206453	2.280476
H	-1.767349	2.233718	-0.897847
H	4.082552	-0.365953	-1.509850
O	1.165248	0.274159	-2.161239
H	1.195562	1.054296	-1.554007
O	1.222358	2.355429	-0.459595
H	1.654423	1.981020	0.340170
H	0.418686	-0.251638	-1.837845
H	0.278272	2.455801	-0.228469
O	-1.537320	2.610108	-0.020722
H	-1.751123	1.893314	0.584934
O	2.409619	1.282769	1.757593
H	2.588000	0.358408	1.482876
O	3.420460	-1.058455	-1.589103
H	2.594531	-0.581112	-1.849670
O	-0.098869	0.863892	2.970462
H	-0.282237	0.136614	2.363441
H	-0.582926	1.607936	2.597935
O	-2.061033	1.326634	-2.399639
H	-1.894674	0.439659	-2.019518
H	-1.247353	1.528629	-2.872820
O	2.678172	-1.370071	1.014094
H	2.970389	-1.303232	0.076701
H	1.724466	-1.497575	0.958870

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	1.400587
B1	O5	1.446271
B1	F3	1.429733
B1	F2	1.400219
O5	H6	0.962341
H7	O18	0.974977
H8	O16	0.981800
H9	O20	0.961356
O10	H11	0.989072
O10	H14	0.968711
O12	H15	0.977135
O12	H13	0.983100
O16	H17	0.962458
O18	H19	0.980680
O20	H21	0.988893
O22	H24	0.962647
O22	H23	0.964900
O25	H26	0.979230
O25	H27	0.962693
O28	H29	0.984156
O28	H30	0.963775

Solvation input


CPCM Dielectric	-0.12997930Eh
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	-1010.14479647	Eh
Nuclear Repulsion	1054.40956470	Eh
Electronic Energy	-2064.55436117	Eh
One Electron Energy	-3517.42005944	Eh
Two Electron Energy	1452.86569827	Eh
Potential Energy	-2014.11644075	Eh
Kinetic Energy	1003.97164428	Eh
Virial Ratio	2.00614873

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.92355	-16.29931	-0.37576
y	13.80275	-13.90501	-0.10226
z	-5.74861	4.53671	-1.21190
μ [Debye]			3.23555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14479647	Eh
Dispersion correction	-0.01271992	Eh
Final Single Point Energy	-1010.05455896	Eh
CPCM Dielectric	-0.1299793	Eh
Nuclear Repulsion	1054.4095647	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF83_orca
B	-1.587057	-1.348555	0.175850
F	-2.406286	-0.346035	0.713347
F	-0.377562	-1.346604	0.938095
F	-2.200056	-2.595194	0.344328
O	-1.314512	-1.066681	-1.216324
H	-1.370087	-1.851244	-1.769939
H	1.590364	1.206383	2.284742
H	-1.771241	2.225454	-0.898983
H	4.085118	-0.370515	-1.515555
O	1.159623	0.273015	-2.163154
H	1.189049	1.053290	-1.556189
O	1.221731	2.352866	-0.460666
H	1.653636	1.978417	0.339027
H	0.412727	-0.252083	-1.838791
H	0.278101	2.454879	-0.227788
O	-1.538678	2.606282	-0.024898
H	-1.752472	1.894236	0.586309
O	2.408563	1.281652	1.759750
H	2.585624	0.357061	1.486102
O	3.415322	-1.057779	-1.586283
H	2.593433	-0.573024	-1.844587
O	-0.096608	0.860907	2.977594
H	-0.279732	0.132893	2.371143
H	-0.583661	1.602949	2.605917
O	-2.063311	1.326648	-2.407998
H	-1.889620	0.441630	-2.029609
H	-1.251282	1.532732	-2.882149
O	2.677133	-1.371249	1.015342
H	2.970581	-1.304325	0.078994
H	1.724367	-1.502328	0.957446

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	1.399379
B1	O5	1.446334
B1	F3	1.429650
B1	F2	1.401815
O5	H6	0.961830
H7	O18	0.975055
H8	O16	0.981397
H9	O20	0.962269
O10	H11	0.988990
O10	H14	0.968913
O12	H15	0.977280
O12	H13	0.982987
O16	H17	0.962440
O18	H19	0.980358
O20	H21	0.988539
O22	H24	0.962284
O22	H23	0.965050
O25	H26	0.978061
O25	H27	0.962643
O28	H29	0.983533
O28	H30	0.963482

Solvation input


CPCM Dielectric	-0.12994854Eh
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	-1010.14487544	Eh
Nuclear Repulsion	1054.84740704	Eh
Electronic Energy	-2064.99228248	Eh
One Electron Energy	-3518.32648855	Eh
Two Electron Energy	1453.33420608	Eh
Potential Energy	-2014.12099966	Eh
Kinetic Energy	1003.97612422	Eh
Virial Ratio	2.00614432

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.88002	-16.25229	-0.37227
y	13.73793	-13.84970	-0.11177
z	-5.75098	4.54175	-1.20923
μ [Debye]			3.22850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14487544	Eh
Dispersion correction	-0.01272426	Eh
Final Single Point Energy	-1010.05454791	Eh
CPCM Dielectric	-0.12994854	Eh
Nuclear Repulsion	1054.84740704	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF83_orca
B	-1.571153	-1.332714	0.175979
F	-2.381786	-0.318336	0.712937
F	-0.358152	-1.329690	0.932229
F	-2.191768	-2.570743	0.358016
O	-1.305941	-1.062907	-1.219967
H	-1.356409	-1.850225	-1.769243
H	1.588925	1.203465	2.293598
H	-1.771693	2.216667	-0.905677
H	4.077207	-0.364750	-1.522693
O	1.148603	0.270739	-2.167537
H	1.179961	1.049708	-1.559186
O	1.218065	2.347155	-0.461460
H	1.648237	1.972572	0.338776
H	0.398258	-0.250407	-1.842679
H	0.274200	2.448286	-0.228319
O	-1.544662	2.596886	-0.030565
H	-1.755431	1.884730	0.581413
O	2.405553	1.277987	1.765830
H	2.580453	0.353537	1.491711
O	3.408961	-1.055887	-1.582045
H	2.583211	-0.576169	-1.836114
O	-0.093005	0.853296	2.997799
H	-0.272024	0.123044	2.392519
H	-0.584400	1.590903	2.623854
O	-2.069115	1.329188	-2.428241
H	-1.887525	0.446502	-2.052672
H	-1.259717	1.537311	-2.906012
O	2.678248	-1.376403	1.017931
H	2.969829	-1.307495	0.081813
H	1.726281	-1.510548	0.959071

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	1.396788
B1	O5	1.446305
B1	F3	1.429439
B1	F2	1.405138
O5	H6	0.961312
H7	O18	0.975179
H8	O16	0.980781
H9	O20	0.963196
O10	H11	0.988872
O10	H14	0.969610
O12	H15	0.977478
O12	H13	0.982720
O16	H17	0.962344
O18	H19	0.979969
O20	H21	0.988202
O22	H24	0.961960
O22	H23	0.965236
O25	H26	0.976300
O25	H27	0.962655
O28	H29	0.982896
O28	H30	0.963172

Solvation input


CPCM Dielectric	-0.12983907Eh
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	-1010.14517188	Eh
Nuclear Repulsion	1055.89156451	Eh
Electronic Energy	-2066.03673639	Eh
One Electron Energy	-3520.43158578	Eh
Two Electron Energy	1454.39484938	Eh
Potential Energy	-2014.12140678	Eh
Kinetic Energy	1003.97623490	Eh
Virial Ratio	2.00614450

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.73510	-16.12731	-0.39221
y	13.55040	-13.70079	-0.15039
z	-5.76958	4.55135	-1.21823
μ [Debye]			3.27541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14517188	Eh
Dispersion correction	-0.01274143	Eh
Final Single Point Energy	-1010.05455191	Eh
CPCM Dielectric	-0.12983907	Eh
Nuclear Repulsion	1055.89156451	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF83_orca
B	-1.529658	-1.290276	0.174593
F	-2.312186	-0.242023	0.705815
F	-0.306475	-1.291445	0.913454
F	-2.176507	-2.504118	0.396435
O	-1.283446	-1.054075	-1.230858
H	-1.323866	-1.852175	-1.765131
H	1.584950	1.194980	2.316623
H	-1.785084	2.199421	-0.919712
H	4.060752	-0.364391	-1.540029
O	1.121095	0.264914	-2.177296
H	1.158363	1.042015	-1.567346
O	1.207855	2.332438	-0.460819
H	1.631598	1.956983	0.341492
H	0.365200	-0.249044	-1.849233
H	0.263396	2.434674	-0.230531
O	-1.554915	2.573703	-0.044315
H	-1.757516	1.860264	0.569280
O	2.395965	1.268271	1.779949
H	2.569594	0.343338	1.508583
O	3.386619	-1.053180	-1.573435
H	2.561881	-0.573336	-1.827531
O	-0.087589	0.836796	3.044160
H	-0.251150	0.094146	2.449058
H	-0.595742	1.557168	2.657692
O	-2.084987	1.334334	-2.476846
H	-1.887066	0.455050	-2.107188
H	-1.281816	1.551392	-2.961813
O	2.683771	-1.390200	1.028719
H	2.976945	-1.308859	0.094272
H	1.733225	-1.531002	0.963013

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	1.393212
B1	O5	1.446272
B1	F3	1.429018
B1	F2	1.411872
O5	H6	0.961273
H7	O18	0.975262
H8	O16	0.979482
H9	O20	0.964366
O10	H11	0.988592
O10	H14	0.971162
O12	H15	0.977490
O12	H13	0.981951
O16	H17	0.962570
O18	H19	0.979432
O20	H21	0.987425
O22	H24	0.962555
O22	H23	0.965623
O25	H26	0.974146
O25	H27	0.963011
O28	H29	0.982730
O28	H30	0.963162

Solvation input


CPCM Dielectric	-0.12928220Eh
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	-1010.14576152	Eh
Nuclear Repulsion	1058.85398354	Eh
Electronic Energy	-2068.99974506	Eh
One Electron Energy	-3526.45811603	Eh
Two Electron Energy	1457.45837097	Eh
Potential Energy	-2014.12271990	Eh
Kinetic Energy	1003.97695838	Eh
Virial Ratio	2.00614437

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.36206	-15.80048	-0.43841
y	13.05628	-13.30582	-0.24954
z	-5.79786	4.56699	-1.23087
μ [Debye]			3.38117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14576152	Eh
Dispersion correction	-0.01278842	Eh
Final Single Point Energy	-1010.05422489	Eh
CPCM Dielectric	-0.1292822	Eh
Nuclear Repulsion	1058.85398354	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF83_orca
B	-1.519336	-1.276651	0.173981
F	-2.291294	-0.218010	0.699752
F	-0.292354	-1.282622	0.905743
F	-2.176561	-2.482232	0.412485
O	-1.279489	-1.052831	-1.234069
H	-1.315955	-1.857090	-1.760096
H	1.582259	1.190912	2.323027
H	-1.786098	2.205751	-0.928389
H	4.053807	-0.361799	-1.543135
O	1.117269	0.264628	-2.178842
H	1.155523	1.041155	-1.568527
O	1.203084	2.329305	-0.457143
H	1.624659	1.952026	0.345272
H	0.359464	-0.248437	-1.852621
H	0.257592	2.430475	-0.230569
O	-1.558114	2.572997	-0.049725
H	-1.754526	1.850690	0.555823
O	2.391424	1.264336	1.783964
H	2.566712	0.339296	1.513785
O	3.382499	-1.051865	-1.574889
H	2.555464	-0.575615	-1.829031
O	-0.088203	0.831962	3.058044
H	-0.244002	0.082730	2.469351
H	-0.602415	1.544177	2.663771
O	-2.091787	1.334450	-2.488517
H	-1.891915	0.455145	-2.119610
H	-1.290334	1.555461	-2.974490
O	2.693404	-1.393500	1.030667
H	2.979415	-1.309762	0.093894
H	1.743021	-1.539300	0.971171

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	1.393648
B1	O5	1.445762
B1	F3	1.428634
B1	F2	1.411763
O5	H6	0.961700
H7	O18	0.975053
H8	O16	0.979233
H9	O20	0.963252
O10	H11	0.988404
O10	H14	0.971558
O12	H15	0.977510
O12	H13	0.981802
O16	H17	0.962805
O18	H19	0.979501
O20	H21	0.987618
O22	H24	0.962868
O22	H23	0.965495
O25	H26	0.974278
O25	H27	0.962986
O28	H29	0.983035
O28	H30	0.963341

Solvation input


CPCM Dielectric	-0.12910296Eh
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	-1010.14588710	Eh
Nuclear Repulsion	1059.44224514	Eh
Electronic Energy	-2069.58813225	Eh
One Electron Energy	-3527.64140809	Eh
Two Electron Energy	1458.05327584	Eh
Potential Energy	-2014.12008584	Eh
Kinetic Energy	1003.97419874	Eh
Virial Ratio	2.00614726

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.26430	-15.71696	-0.45266
y	12.89349	-13.18436	-0.29087
z	-5.80336	4.57058	-1.23279
μ [Debye]			3.41895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.1458871	Eh
Dispersion correction	-0.01279419	Eh
Final Single Point Energy	-1010.0541554	Eh
CPCM Dielectric	-0.12910296	Eh
Nuclear Repulsion	1059.44224514	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF83_orca
B	-1.510668	-1.253493	0.173769
F	-2.262379	-0.178309	0.681169
F	-0.276287	-1.273322	0.890080
F	-2.186848	-2.445192	0.447863
O	-1.284289	-1.055032	-1.238294
H	-1.306996	-1.875890	-1.741909
H	1.574839	1.175937	2.332532
H	-1.789667	2.241156	-0.952647
H	4.040185	-0.355281	-1.547514
O	1.118931	0.268232	-2.179021
H	1.158894	1.041738	-1.565781
O	1.193764	2.325427	-0.443355
H	1.607662	1.943793	0.361105
H	0.359293	-0.247187	-1.860619
H	0.245146	2.430798	-0.230929
O	-1.558652	2.586571	-0.065848
H	-1.743454	1.836744	0.512179
O	2.380976	1.255511	1.791180
H	2.568325	0.332244	1.520756
O	3.377156	-1.048992	-1.584856
H	2.544738	-0.581728	-1.842744
O	-0.095427	0.820502	3.081451
H	-0.234993	0.056583	2.509239
H	-0.617676	1.515703	2.666850
O	-2.105114	1.332697	-2.504380
H	-1.914147	0.452888	-2.128653
H	-1.303381	1.555489	-2.987628
O	2.728998	-1.397204	1.033518
H	2.995235	-1.307194	0.089726
H	1.779053	-1.557386	0.993938

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	1.397317
B1	O5	1.443799
B1	F3	1.427302
B1	F2	1.406608
O5	H6	0.963302
H7	O18	0.974295
H8	O16	0.979332
H9	O20	0.960332
O10	H11	0.987913
O10	H14	0.971641
O12	H15	0.977806
O12	H13	0.981892
O16	H17	0.964628
O18	H19	0.980128
O20	H21	0.988818
O22	H24	0.963298
O22	H23	0.964613
O25	H26	0.975553
O25	H27	0.962258
O28	H29	0.984747
O28	H30	0.964168

Solvation input


CPCM Dielectric	-0.12859724Eh
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	-1010.14580618	Eh
Nuclear Repulsion	1059.43854298	Eh
Electronic Energy	-2069.58434915	Eh
One Electron Energy	-3527.63651102	Eh
Two Electron Energy	1458.05216186	Eh
Potential Energy	-2014.11673084	Eh
Kinetic Energy	1003.97092466	Eh
Virial Ratio	2.00615046

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.17005	-15.63295	-0.46290
y	12.61710	-12.98145	-0.36436
z	-5.80761	4.57892	-1.22869
μ [Debye]			3.46348

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14580618	Eh
Dispersion correction	-0.01277331	Eh
Final Single Point Energy	-1010.0540603	Eh
CPCM Dielectric	-0.12859724	Eh
Nuclear Repulsion	1059.43854298	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF83_orca
B	-1.513431	-1.255086	0.174548
F	-2.263220	-0.177868	0.681306
F	-0.278378	-1.274617	0.889622
F	-2.189250	-2.446940	0.448918
O	-1.289510	-1.058210	-1.238485
H	-1.308155	-1.879416	-1.740393
H	1.574488	1.173535	2.333668
H	-1.789663	2.242914	-0.953673
H	4.041780	-0.354962	-1.549813
O	1.118495	0.268936	-2.177963
H	1.157410	1.041960	-1.563852
O	1.195347	2.325754	-0.442905
H	1.608219	1.944110	0.362097
H	0.358946	-0.246634	-1.860696
H	0.246776	2.433721	-0.231251
O	-1.556167	2.589764	-0.068384
H	-1.744063	1.843021	0.510953
O	2.380127	1.255322	1.791679
H	2.570383	0.332746	1.521417
O	3.376615	-1.048360	-1.585273
H	2.544778	-0.579045	-1.841295
O	-0.096859	0.819317	3.080862
H	-0.235899	0.053888	2.510479
H	-0.618624	1.513280	2.664101
O	-2.104481	1.332822	-2.504613
H	-1.915358	0.453423	-2.127838
H	-1.301516	1.552410	-2.987523
O	2.732595	-1.394810	1.032738
H	2.998184	-1.306710	0.089086
H	1.783648	-1.558456	0.993669

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	1.397328
B1	O5	1.444148
B1	F3	1.427259
B1	F2	1.406906
O5	H6	0.962621
H7	O18	0.974421
H8	O16	0.979062
H9	O20	0.961511
O10	H11	0.988035
O10	H14	0.971280
O12	H15	0.977876
O12	H13	0.981908
O16	H17	0.963619
O18	H19	0.979993
O20	H21	0.988816
O22	H24	0.963075
O22	H23	0.964650
O25	H26	0.975228
O25	H27	0.962379
O28	H29	0.984265
O28	H30	0.963746

Solvation input


CPCM Dielectric	-0.12850610Eh
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	-1010.14572581	Eh
Nuclear Repulsion	1059.17943077	Eh
Electronic Energy	-2069.32515658	Eh
One Electron Energy	-3527.13061588	Eh
Two Electron Energy	1457.80545930	Eh
Potential Energy	-2014.12332941	Eh
Kinetic Energy	1003.97760361	Eh
Virial Ratio	2.00614369

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.19173	-15.64636	-0.45463
y	12.62315	-12.98945	-0.36630
z	-5.80665	4.58399	-1.22266
μ [Debye]			3.44389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14572581	Eh
Dispersion correction	-0.01276454	Eh
Final Single Point Energy	-1010.05409752	Eh
CPCM Dielectric	-0.1285061	Eh
Nuclear Repulsion	1059.17943077	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF83_orca
B	-1.519620	-1.256039	0.176818
F	-2.264074	-0.173439	0.680045
F	-0.282108	-1.275590	0.887340
F	-2.196279	-2.446568	0.457494
O	-1.302880	-1.066253	-1.238891
H	-1.308314	-1.890974	-1.734191
H	1.571772	1.169332	2.334907
H	-1.786089	2.251610	-0.960086
H	4.042755	-0.353084	-1.554192
O	1.116419	0.271337	-2.175124
H	1.155232	1.042971	-1.558725
O	1.197432	2.326766	-0.440291
H	1.608766	1.944469	0.365378
H	0.357392	-0.244626	-1.859292
H	0.248709	2.438720	-0.230512
O	-1.554016	2.600115	-0.075416
H	-1.738969	1.852264	0.502920
O	2.377713	1.252986	1.793655
H	2.570918	0.331637	1.522107
O	3.375034	-1.046003	-1.587527
H	2.543925	-0.573396	-1.840371
O	-0.099742	0.813966	3.081633
H	-0.236069	0.045401	2.515088
H	-0.622306	1.504138	2.660550
O	-2.104352	1.332708	-2.506707
H	-1.917655	0.453566	-2.129569
H	-1.299746	1.547561	-2.989511
O	2.744659	-1.392340	1.031481
H	3.007215	-1.302698	0.087404
H	1.797502	-1.562723	0.994818

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	1.397858
B1	O5	1.444724
B1	F3	1.427116
B1	F2	1.406937
O5	H6	0.962038
H7	O18	0.974419
H8	O16	0.978752
H9	O20	0.962860
O10	H11	0.988369
O10	H14	0.970613
O12	H15	0.978068
O12	H13	0.982064
O16	H17	0.963307
O18	H19	0.979771
O20	H21	0.988954
O22	H24	0.962664
O22	H23	0.964495
O25	H26	0.974669
O25	H27	0.962628
O28	H29	0.983998
O28	H30	0.963058

Solvation input


CPCM Dielectric	-0.12854202Eh
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	-1010.14546751	Eh
Nuclear Repulsion	1058.48649435	Eh
Electronic Energy	-2068.63196186	Eh
One Electron Energy	-3525.73926792	Eh
Two Electron Energy	1457.10730606	Eh
Potential Energy	-2014.12120272	Eh
Kinetic Energy	1003.97573521	Eh
Virial Ratio	2.00614530

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.24894	-15.66994	-0.42101
y	12.60958	-12.98543	-0.37585
z	-5.81757	4.60056	-1.21701
μ [Debye]			3.40983

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14546751	Eh
Dispersion correction	-0.01274452	Eh
Final Single Point Energy	-1010.05411701	Eh
CPCM Dielectric	-0.12854202	Eh
Nuclear Repulsion	1058.48649435	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF83_orca
B	-1.519620	-1.256039	0.176818
F	-2.264074	-0.173439	0.680045
F	-0.282108	-1.275590	0.887340
F	-2.196279	-2.446568	0.457494
O	-1.302880	-1.066253	-1.238891
H	-1.308314	-1.890974	-1.734191
H	1.571772	1.169332	2.334907
H	-1.786089	2.251610	-0.960086
H	4.042755	-0.353084	-1.554192
O	1.116419	0.271337	-2.175124
H	1.155232	1.042971	-1.558725
O	1.197432	2.326766	-0.440291
H	1.608766	1.944469	0.365378
H	0.357392	-0.244626	-1.859292
H	0.248709	2.438720	-0.230512
O	-1.554016	2.600115	-0.075416
H	-1.738969	1.852264	0.502920
O	2.377713	1.252986	1.793655
H	2.570918	0.331637	1.522107
O	3.375034	-1.046003	-1.587527
H	2.543925	-0.573396	-1.840371
O	-0.099742	0.813966	3.081633
H	-0.236069	0.045401	2.515088
H	-0.622306	1.504138	2.660550
O	-2.104352	1.332708	-2.506707
H	-1.917655	0.453566	-2.129569
H	-1.299746	1.547561	-2.989511
O	2.744659	-1.392340	1.031481
H	3.007215	-1.302698	0.087404
H	1.797502	-1.562723	0.994818

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	1.397858
B1	O5	1.444724
B1	F3	1.427116
B1	F2	1.406937
O5	H6	0.962038
H7	O18	0.974419
H8	O16	0.978752
H9	O20	0.962860
O10	H11	0.988369
O10	H14	0.970613
O12	H15	0.978068
O12	H13	0.982064
O16	H17	0.963307
O18	H19	0.979771
O20	H21	0.988954
O22	H24	0.962664
O22	H23	0.964495
O25	H26	0.974669
O25	H27	0.962628
O28	H29	0.983998
O28	H30	0.963058

Solvation input


CPCM Dielectric	-0.12854110Eh
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	-1010.14548996	Eh
Nuclear Repulsion	1058.48649435	Eh
Electronic Energy	-2068.63198431	Eh
One Electron Energy	-3525.74027734	Eh
Two Electron Energy	1457.10829303	Eh
Potential Energy	-2014.12262699	Eh
Kinetic Energy	1003.97713704	Eh
Virial Ratio	2.00614392

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.24894	-15.66987	-0.42093
y	12.60958	-12.98531	-0.37573
z	-5.81757	4.60051	-1.21707
μ [Debye]			3.40981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14548996	Eh
Dispersion correction	-0.01274452	Eh
Final Single Point Energy	-1010.05413946	Eh
CPCM Dielectric	-0.1285411	Eh
Nuclear Repulsion	1058.48649435	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/acidity/water CONF83_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497851
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