/6H2O/6Agua-BF3/acidity/gas CONF2

Title:	/6H2O/6Agua-BF3/acidity/gas CONF2_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498562
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H11BF3O6
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF2_orca
B	-1.561264	-0.125513	-0.194186
F	-2.855161	-0.600309	-0.363779
F	-1.613119	1.265380	-0.040259
F	-1.017435	-0.661942	0.975339
O	-0.716467	-0.496595	-1.315806
H	-1.224712	-0.479209	-2.123407
H	0.349032	-2.584940	0.575590
H	-0.012094	2.395112	0.391284
H	0.616391	0.056775	1.863663
O	2.856358	-0.832538	0.065688
H	2.584280	-0.158382	-0.593212
O	1.633690	0.987044	-1.550708
H	0.798717	0.487199	-1.516452
H	2.242798	-1.574359	-0.084558
H	1.506725	1.704022	-0.896359
O	0.916643	2.608616	0.538700
H	1.217356	1.942824	1.194105
O	0.732483	-2.591780	-0.305492
H	0.231908	-1.895134	-0.773447
O	1.490660	0.415528	2.054310
H	2.094720	-0.039748	1.425001

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	1.400345
B1	F2	1.388655
B1	F4	1.396888
B1	O5	1.452383
O5	H6	0.954377
H7	O18	0.960930
H8	O16	0.964297
H9	O20	0.964052
O10	H11	0.981153
O10	H14	0.974335
O12	H13	0.973755
O12	H15	0.978954
O16	H17	0.981460
O18	H19	0.977176
O20	H21	0.983969

Total SCF energy

	Value	Units
Total Energy	-781.19094837	Eh
Nuclear Repulsion	684.73344665	Eh
Electronic Energy	-1465.92439501	Eh
One Electron Energy	-2462.36633141	Eh
Two Electron Energy	996.44193640	Eh
Potential Energy	-1557.92245333	Eh
Kinetic Energy	776.73150497	Eh
Virial Ratio	2.00574129

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.12706	-17.30119	-1.17414
y	-0.04350	-0.55428	-0.59778
z	-0.89466	0.37177	-0.52289
μ [Debye]			3.60303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.19094837	Eh
Dispersion correction	-0.00894412	Eh
Final Single Point Energy	-781.11366992	Eh
Nuclear Repulsion	684.73344665	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF2_orca
B	-1.599586	-0.108994	-0.183093
F	-2.889486	-0.596560	-0.376963
F	-1.650448	1.290050	-0.050005
F	-1.057858	-0.643868	0.998031
O	-0.727531	-0.499596	-1.289556
H	-1.218379	-0.495611	-2.112743
H	0.361614	-2.603994	0.556990
H	-0.003498	2.421403	0.394119
H	0.632440	0.050810	1.898908
O	2.883368	-0.827130	0.070316
H	2.595632	-0.164852	-0.595720
O	1.655661	1.003313	-1.568172
H	0.820010	0.504001	-1.567517
H	2.270464	-1.572829	-0.066541
H	1.496516	1.709943	-0.908417
O	0.922726	2.635843	0.553058
H	1.210445	1.949738	1.194270
O	0.750691	-2.627498	-0.319733
H	0.216884	-1.967018	-0.804889
O	1.506823	0.418988	2.068707
H	2.095018	-0.054080	1.435044

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	1.406280
B1	F2	1.392533
B1	F4	1.405209
B1	O5	1.461954
O5	H6	0.958428
H7	O18	0.959467
H8	O16	0.963918
H9	O20	0.963811
O10	H11	0.982348
O10	H14	0.974909
O12	H13	0.973461
O12	H15	0.979760
O16	H17	0.982179
O18	H19	0.978039
O20	H21	0.985543

Total SCF energy

	Value	Units
Total Energy	-781.19029436	Eh
Nuclear Repulsion	678.15353263	Eh
Electronic Energy	-1459.34382699	Eh
One Electron Energy	-2449.20600673	Eh
Two Electron Energy	989.86217973	Eh
Potential Energy	-1557.81882528	Eh
Kinetic Energy	776.62853092	Eh
Virial Ratio	2.00587380

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.37643	-17.54336	-1.16693
y	-0.21804	-0.44022	-0.65826
z	-0.95928	0.40858	-0.55071
μ [Debye]			3.68193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.19029436	Eh
Dispersion correction	-0.0087736	Eh
Final Single Point Energy	-781.11615875	Eh
Nuclear Repulsion	678.15353263	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF2_orca
B	-1.647462	-0.097579	-0.175775
F	-2.937139	-0.587958	-0.386000
F	-1.694014	1.309293	-0.072699
F	-1.114211	-0.623075	1.023091
O	-0.750427	-0.515218	-1.266899
H	-1.225014	-0.525714	-2.102277
H	0.364554	-2.624879	0.537992
H	-0.006084	2.451046	0.420681
H	0.654254	0.036379	1.927394
O	2.895819	-0.832550	0.082757
H	2.623384	-0.158665	-0.577683
O	1.678910	1.014861	-1.597240
H	0.839479	0.527928	-1.589009
H	2.293599	-1.576549	-0.097280
H	1.531529	1.709569	-0.924251
O	0.927257	2.649780	0.554064
H	1.207130	1.966771	1.201254
O	0.750258	-2.689374	-0.339120
H	0.250888	-2.007492	-0.823368
O	1.521542	0.422209	2.092303
H	2.107263	-0.026706	1.438165

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	O5	1.472972
B1	F3	1.411411
B1	F2	1.395684
B1	F4	1.413429
O5	H6	0.960833
H7	O18	0.960340
H8	O16	0.963541
H9	O20	0.963456
O10	H11	0.982101
O10	H14	0.973970
O12	H13	0.970472
O12	H15	0.978394
O16	H17	0.981675
O18	H19	0.974079
O20	H21	0.986149

Total SCF energy

	Value	Units
Total Energy	-781.18759594	Eh
Nuclear Repulsion	670.83572543	Eh
Electronic Energy	-1452.02332138	Eh
One Electron Energy	-2434.53495897	Eh
Two Electron Energy	982.51163759	Eh
Potential Energy	-1557.73464845	Eh
Kinetic Energy	776.54705251	Eh
Virial Ratio	2.00597587

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.80768	-17.83316	-1.02548
y	-0.28485	-0.30507	-0.58992
z	-0.97435	0.43388	-0.54047
μ [Debye]			3.30603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18759594	Eh
Dispersion correction	-0.00858521	Eh
Final Single Point Energy	-781.1169751	Eh
Nuclear Repulsion	670.83572543	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF2_orca
B	-1.657964	-0.097473	-0.177276
F	-2.949629	-0.582318	-0.382555
F	-1.702856	1.309321	-0.082242
F	-1.128109	-0.616396	1.026601
O	-0.760152	-0.520264	-1.266844
H	-1.235201	-0.533577	-2.099816
H	0.367561	-2.646219	0.527086
H	-0.002646	2.456132	0.422143
H	0.655375	0.043282	1.939965
O	2.903247	-0.821308	0.085547
H	2.631832	-0.169416	-0.595036
O	1.686814	1.023276	-1.600345
H	0.848177	0.536874	-1.590672
H	2.315549	-1.577438	-0.083802
H	1.531997	1.727339	-0.941158
O	0.930422	2.655267	0.556288
H	1.210248	1.976705	1.205956
O	0.758912	-2.693767	-0.347409
H	0.235287	-2.028116	-0.828719
O	1.524525	0.427794	2.096599
H	2.108126	-0.047613	1.461877

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	O5	1.473763
B1	F3	1.410715
B1	F2	1.394852
B1	F4	1.413983
O5	H6	0.959005
H7	O18	0.959249
H8	O16	0.963465
H9	O20	0.963227
O10	H11	0.980725
O10	H14	0.972523
O12	H13	0.969532
O12	H15	0.976832
O16	H17	0.980213
O18	H19	0.974132
O20	H21	0.984619

Total SCF energy

	Value	Units
Total Energy	-781.18686778	Eh
Nuclear Repulsion	669.21036627	Eh
Electronic Energy	-1450.39723405	Eh
One Electron Energy	-2431.34800016	Eh
Two Electron Energy	980.95076611	Eh
Potential Energy	-1557.74398898	Eh
Kinetic Energy	776.55712120	Eh
Virial Ratio	2.00596189

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.88925	-17.89278	-1.00353
y	-0.34902	-0.29074	-0.63977
z	-0.96143	0.42831	-0.53311
μ [Debye]			3.31466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18686778	Eh
Dispersion correction	-0.00851711	Eh
Final Single Point Energy	-781.11716557	Eh
Nuclear Repulsion	669.21036627	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF2_orca
B	-1.658879	-0.099391	-0.179232
F	-2.951757	-0.580610	-0.379226
F	-1.701888	1.306094	-0.085921
F	-1.130117	-0.615967	1.024353
O	-0.765684	-0.523382	-1.269219
H	-1.244124	-0.536116	-2.098961
H	0.368623	-2.654629	0.524533
H	0.001689	2.451088	0.416500
H	0.654964	0.049246	1.936754
O	2.910025	-0.822970	0.084218
H	2.631566	-0.163995	-0.584696
O	1.688366	1.027652	-1.600026
H	0.851973	0.537269	-1.591967
H	2.317938	-1.575646	-0.077781
H	1.531735	1.729513	-0.938975
O	0.930450	2.659817	0.563436
H	1.216926	1.973867	1.201887
O	0.757966	-2.693585	-0.351395
H	0.226278	-2.030929	-0.829138
O	1.526072	0.423666	2.102141
H	2.109394	-0.038896	1.458931

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	O5	1.471610
B1	F3	1.409236
B1	F2	1.393952
B1	F4	1.412465
O5	H6	0.957882
H7	O18	0.959352
H8	O16	0.963200
H9	O20	0.962482
O10	H11	0.979405
O10	H14	0.971253
O12	H13	0.969584
O12	H15	0.976796
O16	H17	0.979906
O18	H19	0.974702
O20	H21	0.983843

Total SCF energy

	Value	Units
Total Energy	-781.18675967	Eh
Nuclear Repulsion	668.88768498	Eh
Electronic Energy	-1450.07444465	Eh
One Electron Energy	-2430.65797095	Eh
Two Electron Energy	980.58352629	Eh
Potential Energy	-1557.76104641	Eh
Kinetic Energy	776.57428674	Eh
Virial Ratio	2.00593951

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.89412	-17.90135	-1.00723
y	-0.34252	-0.29983	-0.64235
z	-0.95870	0.41356	-0.54514
μ [Debye]			3.33771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18675967	Eh
Dispersion correction	-0.0085069	Eh
Final Single Point Energy	-781.11723854	Eh
Nuclear Repulsion	668.88768498	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF2_orca
B	-1.660339	-0.099500	-0.179847
F	-2.954124	-0.579064	-0.377383
F	-1.700143	1.305924	-0.090624
F	-1.131916	-0.613878	1.023709
O	-0.770435	-0.527766	-1.268964
H	-1.251156	-0.541212	-2.097609
H	0.368345	-2.658627	0.524013
H	0.001102	2.452572	0.415903
H	0.655111	0.049244	1.939455
O	2.912168	-0.824759	0.083819
H	2.637806	-0.161438	-0.581831
O	1.690293	1.028798	-1.600975
H	0.853526	0.538960	-1.595685
H	2.319776	-1.575907	-0.083414
H	1.535122	1.729175	-0.938311
O	0.930106	2.660228	0.563408
H	1.214556	1.979730	1.207678
O	0.754314	-2.697597	-0.353970
H	0.230038	-2.027190	-0.828104
O	1.526817	0.424071	2.103032
H	2.110551	-0.039667	1.461921

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	O5	1.470210
B1	F3	1.408816
B1	F2	1.393873
B1	F4	1.411511
O5	H6	0.958085
H7	O18	0.959867
H8	O16	0.963290
H9	O20	0.962873
O10	H11	0.978958
O10	H14	0.971143
O12	H13	0.969612
O12	H15	0.976591
O16	H17	0.979323
O18	H19	0.974225
O20	H21	0.983271

Total SCF energy

	Value	Units
Total Energy	-781.18663051	Eh
Nuclear Repulsion	668.61028938	Eh
Electronic Energy	-1449.79691989	Eh
One Electron Energy	-2430.10944795	Eh
Two Electron Energy	980.31252806	Eh
Potential Energy	-1557.76408040	Eh
Kinetic Energy	776.57744989	Eh
Virial Ratio	2.00593525

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.90933	-17.90279	-0.99346
y	-0.33877	-0.28763	-0.62640
z	-0.94416	0.40980	-0.53436
μ [Debye]			3.27969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18663051	Eh
Dispersion correction	-0.00849316	Eh
Final Single Point Energy	-781.11726314	Eh
Nuclear Repulsion	668.61028938	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF2_orca
B	-1.663365	-0.098368	-0.181067
F	-2.959452	-0.574748	-0.375279
F	-1.698186	1.307912	-0.101183
F	-1.136668	-0.607040	1.024763
O	-0.777319	-0.536354	-1.267754
H	-1.261097	-0.553242	-2.095282
H	0.367143	-2.672273	0.520814
H	-0.001162	2.453607	0.419405
H	0.655457	0.048434	1.942971
O	2.915693	-0.824050	0.084116
H	2.647542	-0.163317	-0.586162
O	1.694194	1.034924	-1.601922
H	0.858500	0.544652	-1.599625
H	2.328255	-1.577630	-0.088955
H	1.540401	1.731904	-0.935914
O	0.927581	2.663585	0.565449
H	1.215738	1.985720	1.210000
O	0.753107	-2.700841	-0.357588
H	0.225906	-2.028997	-0.827229
O	1.526635	0.423827	2.108736
H	2.112615	-0.035606	1.467912

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	O5	1.468944
B1	F3	1.408977
B1	F2	1.394452
B1	F4	1.410738
O5	H6	0.958712
H7	O18	0.959882
H8	O16	0.963319
H9	O20	0.962990
O10	H11	0.978645
O10	H14	0.971041
O12	H13	0.968894
O12	H15	0.976217
O16	H17	0.978765
O18	H19	0.974617
O20	H21	0.982398

Total SCF energy

	Value	Units
Total Energy	-781.18626074	Eh
Nuclear Repulsion	667.89027055	Eh
Electronic Energy	-1449.07653129	Eh
One Electron Energy	-2428.68853602	Eh
Two Electron Energy	979.61200474	Eh
Potential Energy	-1557.76360008	Eh
Kinetic Energy	776.57733934	Eh
Virial Ratio	2.00593492

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.94161	-17.91307	-0.97146
y	-0.37207	-0.26168	-0.63375
z	-0.92969	0.39634	-0.53335
μ [Debye]			3.24499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18626074	Eh
Dispersion correction	-0.00846353	Eh
Final Single Point Energy	-781.11725923	Eh
Nuclear Repulsion	667.89027055	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF2_orca
B	-1.663327	-0.097396	-0.181576
F	-2.961091	-0.571672	-0.374232
F	-1.696090	1.309703	-0.106537
F	-1.137954	-0.602315	1.026475
O	-0.778629	-0.540950	-1.267105
H	-1.263403	-0.560441	-2.094026
H	0.369324	-2.677493	0.519313
H	-0.001062	2.453810	0.418266
H	0.656369	0.049100	1.943000
O	2.919830	-0.825761	0.081502
H	2.647872	-0.162368	-0.584235
O	1.695458	1.037751	-1.601238
H	0.860817	0.546539	-1.601385
H	2.327721	-1.576116	-0.087282
H	1.537660	1.735583	-0.937087
O	0.927371	2.663585	0.566740
H	1.212719	1.986265	1.212988
O	0.752323	-2.701479	-0.360316
H	0.224520	-2.026622	-0.825056
O	1.528356	0.422080	2.109214
H	2.112733	-0.039708	1.468786

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	O5	1.468947
B1	F3	1.409479
B1	F2	1.395079
B1	F4	1.410797
O5	H6	0.958741
H7	O18	0.959693
H8	O16	0.963347
H9	O20	0.962862
O10	H11	0.978395
O10	H14	0.970625
O12	H13	0.968460
O12	H15	0.976200
O16	H17	0.978684
O18	H19	0.974675
O20	H21	0.982289

Total SCF energy

	Value	Units
Total Energy	-781.18615102	Eh
Nuclear Repulsion	667.66439371	Eh
Electronic Energy	-1448.85054473	Eh
One Electron Energy	-2428.22653271	Eh
Two Electron Energy	979.37598798	Eh
Potential Energy	-1557.76343466	Eh
Kinetic Energy	776.57728364	Eh
Virial Ratio	2.00593485

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.93638	-17.91513	-0.97876
y	-0.38989	-0.24005	-0.62995
z	-0.91857	0.39172	-0.52684
μ [Debye]			3.24750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18615102	Eh
Dispersion correction	-0.00845767	Eh
Final Single Point Energy	-781.1172583	Eh
Nuclear Repulsion	667.66439371	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF2_orca
B	-1.661505	-0.096591	-0.181336
F	-2.959637	-0.570305	-0.374468
F	-1.693930	1.310851	-0.107388
F	-1.136733	-0.600229	1.027763
O	-0.776052	-0.541768	-1.266044
H	-1.260153	-0.563283	-2.093043
H	0.370955	-2.677081	0.520410
H	-0.002085	2.451317	0.417945
H	0.656076	0.046518	1.940832
O	2.918319	-0.826248	0.080813
H	2.646324	-0.161545	-0.583915
O	1.695111	1.038619	-1.599887
H	0.860233	0.547565	-1.602012
H	2.324989	-1.575781	-0.089490
H	1.536370	1.734902	-0.933884
O	0.925925	2.662999	0.566428
H	1.212732	1.984175	1.210735
O	0.752685	-2.698684	-0.359655
H	0.222420	-2.024296	-0.822884
O	1.527140	0.421568	2.107448
H	2.112324	-0.040617	1.467831

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	O5	1.469286
B1	F3	1.409756
B1	F2	1.395296
B1	F4	1.411013
O5	H6	0.958511
H7	O18	0.959531
H8	O16	0.963358
H9	O20	0.962900
O10	H11	0.978609
O10	H14	0.971001
O12	H13	0.968587
O12	H15	0.976508
O16	H17	0.978873
O18	H19	0.974967
O20	H21	0.982428

Total SCF energy

	Value	Units
Total Energy	-781.18631347	Eh
Nuclear Repulsion	667.95012180	Eh
Electronic Energy	-1449.13643527	Eh
One Electron Energy	-2428.79561992	Eh
Two Electron Energy	979.65918465	Eh
Potential Energy	-1557.76157988	Eh
Kinetic Energy	776.57526641	Eh
Virial Ratio	2.00593767

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.92254	-17.90690	-0.98437
y	-0.40531	-0.23230	-0.63761
z	-0.92006	0.39189	-0.52817
μ [Debye]			3.26943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18631347	Eh
Dispersion correction	-0.00846819	Eh
Final Single Point Energy	-781.11726174	Eh
Nuclear Repulsion	667.9501218	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF2_orca
B	-1.661505	-0.096591	-0.181336
F	-2.959637	-0.570305	-0.374468
F	-1.693930	1.310851	-0.107388
F	-1.136733	-0.600229	1.027763
O	-0.776052	-0.541768	-1.266044
H	-1.260153	-0.563283	-2.093043
H	0.370955	-2.677081	0.520410
H	-0.002085	2.451317	0.417945
H	0.656076	0.046518	1.940832
O	2.918319	-0.826248	0.080813
H	2.646324	-0.161545	-0.583915
O	1.695111	1.038619	-1.599887
H	0.860233	0.547565	-1.602012
H	2.324989	-1.575781	-0.089490
H	1.536370	1.734902	-0.933884
O	0.925925	2.662999	0.566428
H	1.212732	1.984175	1.210735
O	0.752685	-2.698684	-0.359655
H	0.222420	-2.024296	-0.822884
O	1.527140	0.421568	2.107448
H	2.112324	-0.040617	1.467831

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	O5	1.469286
B1	F3	1.409756
B1	F2	1.395296
B1	F4	1.411013
O5	H6	0.958511
H7	O18	0.959531
H8	O16	0.963358
H9	O20	0.962900
O10	H11	0.978609
O10	H14	0.971001
O12	H13	0.968587
O12	H15	0.976508
O16	H17	0.978873
O18	H19	0.974967
O20	H21	0.982428

Total SCF energy

	Value	Units
Total Energy	-781.18630824	Eh
Nuclear Repulsion	667.95012180	Eh
Electronic Energy	-1449.13643004	Eh
One Electron Energy	-2428.79541974	Eh
Two Electron Energy	979.65898970	Eh
Potential Energy	-1557.76123674	Eh
Kinetic Energy	776.57492850	Eh
Virial Ratio	2.00593810

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.92254	-17.90693	-0.98439
y	-0.40531	-0.23223	-0.63754
z	-0.92006	0.39186	-0.52820
μ [Debye]			3.26942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18630824	Eh
Dispersion correction	-0.00846819	Eh
Final Single Point Energy	-781.11725652	Eh
Nuclear Repulsion	667.9501218	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

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges