/9H2O/9Agua-BF3/acidity/water CONF49

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF49_orca
B	-1.124346	-2.019544	0.409735
F	-0.749214	-1.854915	-0.929248
F	-2.379784	-2.654349	0.445257
F	-0.172438	-2.862672	1.029489
O	-1.181481	-0.718719	1.054794
H	-1.507157	-0.792759	1.965853
H	0.338383	0.293390	1.340264
H	1.758218	3.517417	0.195900
H	2.130829	-0.287397	-1.626914
O	-2.371371	1.508933	-0.274167
H	-1.956794	2.338095	0.053146
O	1.534799	1.289656	-1.360789
H	1.392543	1.202682	-0.399104
H	-2.006076	0.789600	0.270098
H	0.639910	1.199156	-1.764824
O	1.400925	3.585657	1.099928
H	1.363157	2.650136	1.399056
O	1.196679	0.733870	1.465833
H	1.851505	0.007127	1.398673
O	2.433924	-1.226999	-1.658851
H	1.621237	-1.733465	-1.758915
O	-0.925316	0.852078	-2.456939
H	-1.498237	1.128387	-1.698520
H	-0.924203	-0.107809	-2.403726
O	-1.254895	3.940687	0.422873
H	-0.316323	3.839587	0.681115
H	-1.235704	4.350426	-0.455524
O	2.751073	-1.526857	1.044985
H	2.703755	-1.453285	0.067178
H	2.020970	-2.107921	1.274899

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	1.407254
B1	F2	1.400251
B1	O5	1.453104
B1	F4	1.414598
O5	H6	0.970348
H7	O18	0.972863
H8	O16	0.974465
H9	O20	0.987795
O10	H14	0.973193
O10	H11	0.983116
O12	H13	0.976032
O12	H15	0.986033
O16	H17	0.982906
O18	H19	0.980542
O20	H21	0.962798
O22	H23	0.989841
O22	H24	0.961361
O25	H26	0.978687
O25	H27	0.969451
O28	H29	0.981712
O28	H30	0.961013

Solvation input


CPCM Dielectric	-0.12545766Eh
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	-1010.14636795	Eh
Nuclear Repulsion	1047.41802662	Eh
Electronic Energy	-2057.56439457	Eh
One Electron Energy	-3503.83307287	Eh
Two Electron Energy	1446.26867829	Eh
Potential Energy	-2014.02337504	Eh
Kinetic Energy	1003.87700710	Eh
Virial Ratio	2.00624515

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.55216	-10.51497	0.03719
y	23.05185	-21.86599	1.18587
z	-2.34520	2.73611	0.39091
μ [Debye]			3.17518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14636795	Eh
Dispersion correction	-0.01277203	Eh
Final Single Point Energy	-1010.0555248	Eh
CPCM Dielectric	-0.12545766	Eh
Nuclear Repulsion	1047.41802662	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF49_orca
B	-1.125722	-2.009979	0.406985
F	-0.755269	-1.829007	-0.935163
F	-2.377141	-2.650370	0.450095
F	-0.171729	-2.855364	1.017505
O	-1.177614	-0.710133	1.054217
H	-1.499417	-0.783440	1.960289
H	0.341728	0.302282	1.339156
H	1.757207	3.533698	0.216207
H	2.150614	-0.293601	-1.614379
O	-2.374972	1.506180	-0.270121
H	-1.950764	2.333854	0.041047
O	1.530619	1.286877	-1.367834
H	1.384077	1.187164	-0.410262
H	-2.003766	0.792752	0.276888
H	0.638459	1.189139	-1.771564
O	1.389106	3.572355	1.107631
H	1.363940	2.635633	1.374507
O	1.202061	0.744026	1.461259
H	1.852520	0.013939	1.397028
O	2.436218	-1.238631	-1.659590
H	1.612429	-1.727424	-1.755270
O	-0.934736	0.855241	-2.457474
H	-1.501406	1.131480	-1.696770
H	-0.911205	-0.105079	-2.386458
O	-1.262616	3.932476	0.423291
H	-0.322989	3.823580	0.679283
H	-1.234188	4.342298	-0.447228
O	2.748586	-1.523235	1.050960
H	2.704900	-1.459026	0.071079
H	2.025572	-2.117583	1.276778

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	1.406417
B1	F2	1.404047
B1	O5	1.452997
B1	F4	1.413334
O5	H6	0.964312
H7	O18	0.974792
H8	O16	0.965210
H9	O20	0.988279
O10	H14	0.972621
O10	H11	0.980725
O12	H13	0.973838
O12	H15	0.984124
O16	H17	0.974322
O18	H19	0.979923
O20	H21	0.962653
O22	H23	0.987974
O22	H24	0.963230
O25	H26	0.979943
O25	H27	0.962583
O28	H29	0.982954
O28	H30	0.962805

Solvation input


CPCM Dielectric	-0.12563233Eh
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	-1010.14734330	Eh
Nuclear Repulsion	1048.51579550	Eh
Electronic Energy	-2058.66313879	Eh
One Electron Energy	-3505.94134603	Eh
Two Electron Energy	1447.27820724	Eh
Potential Energy	-2014.08989236	Eh
Kinetic Energy	1003.94254906	Eh
Virial Ratio	2.00618043

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.61119	-10.49941	0.11178
y	22.94734	-21.79899	1.14835
z	-2.30951	2.72113	0.41162
μ [Debye]			3.11371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.1473433	Eh
Dispersion correction	-0.01280605	Eh
Final Single Point Energy	-1010.05623746	Eh
CPCM Dielectric	-0.12563233	Eh
Nuclear Repulsion	1048.5157955	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF49_orca
B	-1.122869	-1.995489	0.403032
F	-0.759316	-1.800580	-0.943074
F	-2.370885	-2.639129	0.450903
F	-0.166313	-2.844838	1.000737
O	-1.170397	-0.697559	1.054189
H	-1.490658	-0.770082	1.958481
H	0.346716	0.313592	1.334309
H	1.759968	3.555060	0.236015
H	2.152636	-0.308506	-1.622422
O	-2.380916	1.501809	-0.268987
H	-1.964078	2.332642	0.040514
O	1.532649	1.278972	-1.376953
H	1.384273	1.180952	-0.420525
H	-2.002554	0.793884	0.280358
H	0.639471	1.184711	-1.776819
O	1.375727	3.558196	1.118940
H	1.357357	2.614362	1.353356
O	1.208771	0.753897	1.456025
H	1.854657	0.019568	1.393174
O	2.437454	-1.252861	-1.654811
H	1.610802	-1.737104	-1.747641
O	-0.941205	0.856548	-2.458426
H	-1.506375	1.135220	-1.698713
H	-0.904502	-0.102839	-2.371345
O	-1.268869	3.919290	0.424992
H	-0.330287	3.803146	0.684291
H	-1.228721	4.333505	-0.440750
O	2.747809	-1.521340	1.060927
H	2.706590	-1.463577	0.080178
H	2.027479	-2.121458	1.282882

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	1.405030
B1	F2	1.407893
B1	O5	1.452889
B1	F4	1.411965
O5	H6	0.962066
H7	O18	0.975614
H8	O16	0.962916
H9	O20	0.986903
O10	H14	0.972674
O10	H11	0.979708
O12	H13	0.972820
O12	H15	0.983130
O16	H17	0.972682
O18	H19	0.979979
O20	H21	0.962529
O22	H23	0.987035
O22	H24	0.964030
O25	H26	0.980643
O25	H27	0.960570
O28	H29	0.983313
O28	H30	0.963473

Solvation input


CPCM Dielectric	-0.12573934Eh
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	-1010.14794992	Eh
Nuclear Repulsion	1049.86570975	Eh
Electronic Energy	-2060.01365967	Eh
One Electron Energy	-3508.62036825	Eh
Two Electron Energy	1448.60670858	Eh
Potential Energy	-2014.10632922	Eh
Kinetic Energy	1003.95837930	Eh
Virial Ratio	2.00616517

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.61028	-10.46171	0.14857
y	22.82104	-21.69298	1.12806
z	-2.25564	2.68715	0.43151
μ [Debye]			3.09307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14794992	Eh
Dispersion correction	-0.01283749	Eh
Final Single Point Energy	-1010.05643988	Eh
CPCM Dielectric	-0.12573934	Eh
Nuclear Repulsion	1049.86570975	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF49_orca
B	-1.115786	-1.977610	0.398960
F	-0.755993	-1.775149	-0.950215
F	-2.362007	-2.621299	0.447419
F	-0.157810	-2.830139	0.986738
O	-1.159816	-0.681372	1.053038
H	-1.481910	-0.751921	1.956957
H	0.353510	0.324851	1.327694
H	1.760790	3.573777	0.256453
H	2.158351	-0.327555	-1.623582
O	-2.393025	1.499787	-0.267418
H	-1.971464	2.329735	0.039211
O	1.537088	1.270945	-1.391475
H	1.390712	1.174331	-0.434873
H	-2.008945	0.791381	0.277889
H	0.641513	1.181509	-1.785818
O	1.358894	3.539431	1.131893
H	1.351607	2.586665	1.337139
O	1.216852	0.763465	1.449001
H	1.859740	0.025525	1.390791
O	2.436948	-1.273302	-1.650912
H	1.604767	-1.749661	-1.737949
O	-0.949347	0.859611	-2.458791
H	-1.514946	1.138467	-1.699749
H	-0.907338	-0.098228	-2.363617
O	-1.276037	3.905447	0.430822
H	-0.338756	3.782629	0.694266
H	-1.225540	4.322918	-0.433245
O	2.748387	-1.519205	1.070507
H	2.706762	-1.467156	0.089587
H	2.027131	-2.117970	1.292715

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	1.403478
B1	F2	1.410927
B1	O5	1.452580
B1	F4	1.410676
O5	H6	0.962180
H7	O18	0.975939
H8	O16	0.963896
H9	O20	0.986307
O10	H14	0.972993
O10	H11	0.980076
O12	H13	0.972547
O12	H15	0.982629
O16	H17	0.974650
O18	H19	0.980433
O20	H21	0.962818
O22	H23	0.986817
O22	H24	0.963472
O25	H26	0.981317
O25	H27	0.960960
O28	H29	0.983181
O28	H30	0.963383

Solvation input


CPCM Dielectric	-0.12586935Eh
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	-1010.14853251	Eh
Nuclear Repulsion	1051.29304137	Eh
Electronic Energy	-2061.44157388	Eh
One Electron Energy	-3511.46983648	Eh
Two Electron Energy	1450.02826260	Eh
Potential Energy	-2014.10922096	Eh
Kinetic Energy	1003.96068846	Eh
Virial Ratio	2.00616343

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.57216	-10.39047	0.18169
y	22.67195	-21.56889	1.10306
z	-2.19462	2.65297	0.45835
μ [Debye]			3.07109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14853251	Eh
Dispersion correction	-0.01286924	Eh
Final Single Point Energy	-1010.05655856	Eh
CPCM Dielectric	-0.12586935	Eh
Nuclear Repulsion	1051.29304137	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF49_orca
B	-1.103836	-1.952962	0.393334
F	-0.745608	-1.747205	-0.958203
F	-2.350329	-2.592651	0.440395
F	-0.145807	-2.808753	0.973291
O	-1.143201	-0.658315	1.049986
H	-1.469953	-0.725614	1.953571
H	0.364434	0.337430	1.316706
H	1.752866	3.586438	0.282335
H	2.157190	-0.355421	-1.632323
O	-2.411132	1.496239	-0.268955
H	-1.995365	2.328957	0.041568
O	1.545361	1.260326	-1.413029
H	1.402759	1.169167	-0.455436
H	-2.018038	0.788776	0.272173
H	0.646471	1.177965	-1.800987
O	1.339188	3.512102	1.149616
H	1.342609	2.549994	1.323949
O	1.228469	0.774751	1.440389
H	1.871125	0.035835	1.385325
O	2.434591	-1.300831	-1.643133
H	1.600409	-1.775116	-1.721578
O	-0.960311	0.866190	-2.462878
H	-1.524297	1.150078	-1.704396
H	-0.916136	-0.089841	-2.355476
O	-1.282914	3.885056	0.441149
H	-0.347229	3.754403	0.710282
H	-1.222078	4.308409	-0.420628
O	2.749435	-1.513256	1.083843
H	2.708506	-1.473671	0.102656
H	2.027042	-2.108686	1.310672

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	1.401842
B1	F2	1.413264
B1	O5	1.452189
B1	F4	1.409450
O5	H6	0.963204
H7	O18	0.976270
H8	O16	0.963759
H9	O20	0.985326
O10	H14	0.973574
O10	H11	0.981176
O12	H13	0.972435
O12	H15	0.982496
O16	H17	0.977781
O18	H19	0.980834
O20	H21	0.962787
O22	H23	0.986898
O22	H24	0.963059
O25	H26	0.982349
O25	H27	0.962075
O28	H29	0.982838
O28	H30	0.963244

Solvation input


CPCM Dielectric	-0.12583112Eh
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	-1010.14915322	Eh
Nuclear Repulsion	1053.18687230	Eh
Electronic Energy	-2063.33602553	Eh
One Electron Energy	-3515.26637711	Eh
Two Electron Energy	1451.93035158	Eh
Potential Energy	-2014.10885676	Eh
Kinetic Energy	1003.95970353	Eh
Virial Ratio	2.00616504

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.48399	-10.28277	0.20121
y	22.46880	-21.40307	1.06573
z	-2.11826	2.60845	0.49018
μ [Debye]			3.02521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14915322	Eh
Dispersion correction	-0.01290608	Eh
Final Single Point Energy	-1010.05662193	Eh
CPCM Dielectric	-0.12583112	Eh
Nuclear Repulsion	1053.1868723	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF49_orca
B	-1.099569	-1.945173	0.391110
F	-0.740358	-1.743573	-0.960025
F	-2.348082	-2.581073	0.437940
F	-0.142775	-2.801472	0.972687
O	-1.137119	-0.649978	1.046914
H	-1.465595	-0.715996	1.950482
H	0.369069	0.337738	1.312824
H	1.745979	3.582287	0.290169
H	2.158110	-0.366186	-1.634337
O	-2.418976	1.498517	-0.270565
H	-1.997678	2.328484	0.041413
O	1.548384	1.254905	-1.422897
H	1.409528	1.170305	-0.464166
H	-2.025526	0.787827	0.266013
H	0.647670	1.176583	-1.807294
O	1.332457	3.504806	1.155000
H	1.342908	2.542980	1.329889
O	1.233381	0.774771	1.436512
H	1.877464	0.036643	1.384915
O	2.432489	-1.312341	-1.640536
H	1.597220	-1.786182	-1.711834
O	-0.964817	0.870904	-2.464920
H	-1.531313	1.152767	-1.707512
H	-0.922186	-0.085166	-2.360045
O	-1.285514	3.880948	0.447747
H	-0.350142	3.747079	0.717412
H	-1.224473	4.303496	-0.414585
O	2.753669	-1.510094	1.087022
H	2.711112	-1.473325	0.106148
H	2.028897	-2.100668	1.318613

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	1.401908
B1	F2	1.412530
B1	O5	1.452246
B1	F4	1.409587
O5	H6	0.963686
H7	O18	0.976387
H8	O16	0.961736
H9	O20	0.985156
O10	H14	0.973550
O10	H11	0.981666
O12	H13	0.972421
O12	H15	0.982436
O16	H17	0.977653
O18	H19	0.980988
O20	H21	0.962955
O22	H23	0.986930
O22	H24	0.962749
O25	H26	0.982630
O25	H27	0.962231
O28	H29	0.982485
O28	H30	0.963175

Solvation input


CPCM Dielectric	-0.12568381Eh
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	-1010.14923419	Eh
Nuclear Repulsion	1053.51371932	Eh
Electronic Energy	-2063.66295351	Eh
One Electron Energy	-3515.91679167	Eh
Two Electron Energy	1452.25383816	Eh
Potential Energy	-2014.11322061	Eh
Kinetic Energy	1003.96398642	Eh
Virial Ratio	2.00616083

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.45410	-10.24858	0.20552
y	22.40446	-21.35058	1.05388
z	-2.09477	2.59546	0.50069
μ [Debye]			3.01135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14923419	Eh
Dispersion correction	-0.01290831	Eh
Final Single Point Energy	-1010.05664588	Eh
CPCM Dielectric	-0.12568381	Eh
Nuclear Repulsion	1053.51371932	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF49_orca
B	-1.093218	-1.931075	0.387548
F	-0.734093	-1.735510	-0.962972
F	-2.344917	-2.561458	0.436216
F	-0.137693	-2.788210	0.971229
O	-1.127232	-0.634809	1.041998
H	-1.456961	-0.699248	1.945472
H	0.378572	0.335162	1.304327
H	1.742039	3.591468	0.310596
H	2.157846	-0.385810	-1.636306
O	-2.432191	1.500649	-0.275986
H	-2.012584	2.330446	0.040503
O	1.552594	1.245608	-1.440442
H	1.418028	1.169014	-0.480609
H	-2.034856	0.789450	0.256971
H	0.650375	1.171934	-1.821410
O	1.316940	3.491350	1.169675
H	1.341569	2.525000	1.329775
O	1.243120	0.771380	1.431693
H	1.890404	0.036021	1.380902
O	2.428896	-1.332619	-1.633726
H	1.593306	-1.807450	-1.694549
O	-0.973776	0.878669	-2.472045
H	-1.538612	1.163420	-1.714409
H	-0.935554	-0.077623	-2.365904
O	-1.291056	3.872613	0.457966
H	-0.356474	3.733909	0.729632
H	-1.229063	4.297125	-0.403299
O	2.763263	-1.504102	1.093652
H	2.718122	-1.475751	0.112884
H	2.037395	-2.089737	1.334720

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	1.402320
B1	F2	1.411071
B1	O5	1.452504
B1	F4	1.410104
O5	H6	0.963918
H7	O18	0.976704
H8	O16	0.963717
H9	O20	0.984846
O10	H14	0.973510
O10	H11	0.982242
O12	H13	0.972242
O12	H15	0.982122
O16	H17	0.979832
O18	H19	0.980974
O20	H21	0.963003
O22	H23	0.986983
O22	H24	0.962923
O25	H26	0.983100
O25	H27	0.962201
O28	H29	0.982216
O28	H30	0.963310

Solvation input


CPCM Dielectric	-0.12565023Eh
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	-1010.14930552	Eh
Nuclear Repulsion	1053.90195656	Eh
Electronic Energy	-2064.05126208	Eh
One Electron Energy	-3516.71536014	Eh
Two Electron Energy	1452.66409806	Eh
Potential Energy	-2014.10792599	Eh
Kinetic Energy	1003.95862047	Eh
Virial Ratio	2.00616628

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.42191	-10.19037	0.23154
y	22.29765	-21.25403	1.04362
z	-2.06674	2.57345	0.50671
μ [Debye]			3.00698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14930552	Eh
Dispersion correction	-0.01290529	Eh
Final Single Point Energy	-1010.05665431	Eh
CPCM Dielectric	-0.12565023	Eh
Nuclear Repulsion	1053.90195656	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF49_orca
B	-1.090401	-1.923151	0.384820
F	-0.731821	-1.731844	-0.964971
F	-2.344207	-2.550560	0.436621
F	-0.136431	-2.781024	0.971443
O	-1.121717	-0.625236	1.037078
H	-1.451169	-0.688789	1.940472
H	0.386659	0.330752	1.298818
H	1.737189	3.592240	0.323328
H	2.155253	-0.399408	-1.638131
O	-2.439923	1.504250	-0.281106
H	-2.021862	2.333275	0.039403
O	1.553538	1.236924	-1.451807
H	1.423284	1.168056	-0.491189
H	-2.040551	0.792679	0.249536
H	0.649636	1.167270	-1.828585
O	1.309838	3.486698	1.179434
H	1.334432	2.520070	1.334604
O	1.251043	0.767237	1.429075
H	1.900974	0.034049	1.377325
O	2.426905	-1.345605	-1.627873
H	1.592568	-1.823246	-1.680160
O	-0.979957	0.885769	-2.478859
H	-1.543740	1.170481	-1.720645
H	-0.948665	-0.071331	-2.378252
O	-1.294987	3.869788	0.465742
H	-0.360742	3.727789	0.738238
H	-1.232810	4.297344	-0.393861
O	2.775309	-1.499377	1.097331
H	2.724650	-1.481680	0.116242
H	2.051908	-2.083555	1.349710

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	1.402981
B1	F2	1.409650
B1	O5	1.452930
B1	F4	1.410720
O5	H6	0.963690
H7	O18	0.977060
H8	O16	0.962645
H9	O20	0.984474
O10	H14	0.973351
O10	H11	0.982234
O12	H13	0.971852
O12	H15	0.981760
O16	H17	0.979312
O18	H19	0.981149
O20	H21	0.962805
O22	H23	0.986813
O22	H24	0.962882
O25	H26	0.983479
O25	H27	0.962075
O28	H29	0.982555
O28	H30	0.963467

Solvation input


CPCM Dielectric	-0.12564960Eh
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	-1010.14916192	Eh
Nuclear Repulsion	1053.71507802	Eh
Electronic Energy	-2063.86423994	Eh
One Electron Energy	-3516.35403077	Eh
Two Electron Energy	1452.48979083	Eh
Potential Energy	-2014.10989236	Eh
Kinetic Energy	1003.96073044	Eh
Virial Ratio	2.00616402

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.40443	-10.16855	0.23588
y	22.23248	-21.19763	1.03485
z	-2.05042	2.55732	0.50690
μ [Debye]			2.98972

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14916192	Eh
Dispersion correction	-0.01289049	Eh
Final Single Point Energy	-1010.05665834	Eh
CPCM Dielectric	-0.1256496	Eh
Nuclear Repulsion	1053.71507802	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF49_orca
B	-1.090401	-1.923151	0.384820
F	-0.731821	-1.731844	-0.964971
F	-2.344207	-2.550560	0.436621
F	-0.136431	-2.781024	0.971443
O	-1.121717	-0.625236	1.037078
H	-1.451169	-0.688789	1.940472
H	0.386659	0.330752	1.298818
H	1.737189	3.592240	0.323328
H	2.155253	-0.399408	-1.638131
O	-2.439923	1.504250	-0.281106
H	-2.021862	2.333275	0.039403
O	1.553538	1.236924	-1.451807
H	1.423284	1.168056	-0.491189
H	-2.040551	0.792679	0.249536
H	0.649636	1.167270	-1.828585
O	1.309838	3.486698	1.179434
H	1.334432	2.520070	1.334604
O	1.251043	0.767237	1.429075
H	1.900974	0.034049	1.377325
O	2.426905	-1.345605	-1.627873
H	1.592568	-1.823246	-1.680160
O	-0.979957	0.885769	-2.478859
H	-1.543740	1.170481	-1.720645
H	-0.948665	-0.071331	-2.378252
O	-1.294987	3.869788	0.465742
H	-0.360742	3.727789	0.738238
H	-1.232810	4.297344	-0.393861
O	2.775309	-1.499377	1.097331
H	2.724650	-1.481680	0.116242
H	2.051908	-2.083555	1.349710

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	1.402981
B1	F2	1.409650
B1	O5	1.452930
B1	F4	1.410720
O5	H6	0.963690
H7	O18	0.977060
H8	O16	0.962645
H9	O20	0.984474
O10	H14	0.973351
O10	H11	0.982234
O12	H13	0.971852
O12	H15	0.981760
O16	H17	0.979312
O18	H19	0.981149
O20	H21	0.962805
O22	H23	0.986813
O22	H24	0.962882
O25	H26	0.983479
O25	H27	0.962075
O28	H29	0.982555
O28	H30	0.963467

Solvation input


CPCM Dielectric	-0.12564975Eh
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	-1010.14915408	Eh
Nuclear Repulsion	1053.71507802	Eh
Electronic Energy	-2063.86423209	Eh
One Electron Energy	-3516.35365180	Eh
Two Electron Energy	1452.48941971	Eh
Potential Energy	-2014.10932498	Eh
Kinetic Energy	1003.96017091	Eh
Virial Ratio	2.00616457

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.40443	-10.16851	0.23592
y	22.23248	-21.19779	1.03470
z	-2.05042	2.55741	0.50699
μ [Debye]			2.98950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14915408	Eh
Dispersion correction	-0.01289049	Eh
Final Single Point Energy	-1010.05665049	Eh
CPCM Dielectric	-0.12564975	Eh
Nuclear Repulsion	1053.71507802	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/acidity/water CONF49_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497835
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