/6H2O/6Agua-BF3/basicity/water CONF40

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF40_orca
B	0.672468	0.877080	-0.247462
F	-0.126910	0.020375	-1.042542
F	0.244667	2.193851	-0.441900
F	0.536999	0.519809	1.092279
O	2.093831	0.744463	-0.602376
H	-1.944742	-0.123499	-0.561311
H	2.760489	-0.393704	-0.387559
H	1.066873	-2.899084	-1.166883
H	-3.347573	2.814104	-1.037379
H	-2.681073	0.037988	2.871692
O	3.332929	-1.309413	-0.214263
H	3.526723	-1.371062	0.733451
O	-2.786154	0.064115	-0.098038
H	-2.900950	1.104618	-0.134137
H	2.747783	-2.126206	-0.451993
H	-2.635485	-0.218789	0.894002
O	-2.989883	2.554152	-0.179712
H	-2.076842	2.868881	-0.186124
O	1.882001	-3.289102	-0.816644
H	1.607436	-3.716511	0.008816
O	-2.348870	-0.642284	2.272815
H	-1.387008	-0.588286	2.348827
H	2.292745	1.065483	-1.490589

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	1.398108
B1	F4	1.393162
B1	O5	1.470994
B1	F2	1.416016
O5	H7	1.336414
O5	H23	0.965165
H6	O13	0.978670
H7	O11	1.093728
H8	O19	0.969131
H9	O17	0.964940
H10	O21	0.965289
O11	H15	1.032503
O11	H12	0.969288
O13	H14	1.047439
O13	H16	1.042535
O17	H18	0.965784
O19	H20	0.969252
O21	H22	0.966371

Solvation input


CPCM Dielectric	-0.15308169Eh
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	-782.16204995	Eh
Nuclear Repulsion	664.62820283	Eh
Electronic Energy	-1446.79025279	Eh
One Electron Energy	-2393.97640234	Eh
Two Electron Energy	947.18614956	Eh
Potential Energy	-1559.35699370	Eh
Kinetic Energy	777.19494375	Eh
Virial Ratio	2.00639107

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.09581	3.43740	-0.65841
y	-7.92585	6.36391	-1.56195
z	2.05020	-1.44357	0.60663
μ [Debye]			4.57607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16204995	Eh
Dispersion correction	-0.00769966	Eh
Final Single Point Energy	-782.10103905	Eh
CPCM Dielectric	-0.15308169	Eh
Nuclear Repulsion	664.62820283	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF40_orca
B	0.673146	0.877475	-0.241892
F	-0.127590	0.021557	-1.039308
F	0.243875	2.194028	-0.433534
F	0.542380	0.515736	1.096683
O	2.092148	0.745865	-0.603093
H	-1.934816	-0.120282	-0.560471
H	2.759583	-0.391054	-0.379926
H	1.052414	-2.898387	-1.163714
H	-3.348923	2.806520	-1.038967
H	-2.681073	0.041984	2.866953
O	3.331158	-1.307590	-0.213716
H	3.532522	-1.370715	0.732183
O	-2.779853	0.060171	-0.101605
H	-2.897795	1.100339	-0.129190
H	2.743085	-2.121769	-0.452079
H	-2.634067	-0.229740	0.888904
O	-2.986773	2.549624	-0.182000
H	-2.074420	2.866921	-0.194391
O	1.870397	-3.277984	-0.817748
H	1.604073	-3.716163	0.000685
O	-2.345139	-0.637938	2.269791
H	-1.384467	-0.583752	2.353324
H	2.289596	1.062103	-1.493907

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	1.397967
B1	F4	1.392745
B1	O5	1.470154
B1	F2	1.417620
O5	H7	1.337108
O5	H23	0.965682
H6	O13	0.978370
H7	O11	1.092869
H8	O19	0.965858
H9	O17	0.965164
H10	O21	0.965271
O11	H15	1.032247
O11	H12	0.969153
O13	H14	1.047197
O13	H16	1.042310
O17	H18	0.966033
O19	H20	0.965796
O21	H22	0.965818

Solvation input


CPCM Dielectric	-0.15249986Eh
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	-782.16225725	Eh
Nuclear Repulsion	665.20633408	Eh
Electronic Energy	-1447.36859132	Eh
One Electron Energy	-2395.13217059	Eh
Two Electron Energy	947.76357927	Eh
Potential Energy	-1559.36751431	Eh
Kinetic Energy	777.20525706	Eh
Virial Ratio	2.00637798

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.10486	3.45401	-0.65084
y	-7.93627	6.35161	-1.58467
z	2.01090	-1.40289	0.60801
μ [Debye]			4.62051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16225725	Eh
Dispersion correction	-0.00771011	Eh
Final Single Point Energy	-782.10116067	Eh
CPCM Dielectric	-0.15249986	Eh
Nuclear Repulsion	665.20633408	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF40_orca
B	0.675293	0.877757	-0.230795
F	-0.130248	0.023903	-1.031470
F	0.241021	2.193747	-0.413317
F	0.553771	0.505989	1.104931
O	2.090093	0.749556	-0.603696
H	-1.912238	-0.123809	-0.558653
H	2.759467	-0.387766	-0.378143
H	1.025348	-2.890246	-1.159664
H	-3.354332	2.795225	-1.038344
H	-2.682637	0.043571	2.861014
O	3.326227	-1.305473	-0.212320
H	3.538003	-1.364665	0.731411
O	-2.762582	0.050101	-0.106611
H	-2.889899	1.088312	-0.145786
H	2.729465	-2.114031	-0.447296
H	-2.615611	-0.223671	0.888025
O	-2.982645	2.537699	-0.185359
H	-2.071632	2.859446	-0.208112
O	1.847320	-3.258166	-0.819899
H	1.592123	-3.715366	-0.012159
O	-2.339196	-0.634016	2.265480
H	-1.380388	-0.578591	2.362754
H	2.282745	1.057380	-1.498977

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	1.397761
B1	F4	1.391813
B1	O5	1.468724
B1	F2	1.420930
O5	H7	1.338819
O5	H23	0.966125
H6	O13	0.978607
H7	O11	1.091284
H8	O19	0.962519
H9	O17	0.965430
H10	O21	0.965265
O11	H15	1.032039
O11	H12	0.969010
O13	H14	1.046722
O13	H16	1.042042
O17	H18	0.966428
O19	H20	0.962601
O21	H22	0.965322

Solvation input


CPCM Dielectric	-0.15185399Eh
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	-782.16258653	Eh
Nuclear Repulsion	666.39718003	Eh
Electronic Energy	-1448.55976657	Eh
One Electron Energy	-2397.50660686	Eh
Two Electron Energy	948.94684030	Eh
Potential Energy	-1559.38483789	Eh
Kinetic Energy	777.22225136	Eh
Virial Ratio	2.00635640

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.12119	3.48952	-0.63167
y	-7.92836	6.33448	-1.59388
z	1.91011	-1.32125	0.58886
μ [Debye]			4.60774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16258653	Eh
Dispersion correction	-0.00773458	Eh
Final Single Point Energy	-782.10127406	Eh
CPCM Dielectric	-0.15185399	Eh
Nuclear Repulsion	666.39718003	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF40_orca
B	0.677875	0.877763	-0.221120
F	-0.132018	0.024827	-1.023979
F	0.236381	2.192612	-0.393069
F	0.564245	0.496023	1.111477
O	2.089209	0.755060	-0.603193
H	-1.881344	-0.120754	-0.555606
H	2.760367	-0.384193	-0.377761
H	0.995546	-2.871671	-1.154431
H	-3.357947	2.779823	-1.043558
H	-2.684089	0.050028	2.852832
O	3.320273	-1.304002	-0.210665
H	3.540011	-1.360216	0.731315
O	-2.740964	0.039804	-0.113185
H	-2.877241	1.076921	-0.144072
H	2.713087	-2.105988	-0.442720
H	-2.602496	-0.238609	0.882375
O	-2.979174	2.526813	-0.192261
H	-2.069497	2.851920	-0.223766
O	1.821994	-3.237640	-0.823790
H	1.576435	-3.716216	-0.024725
O	-2.332260	-0.629513	2.264178
H	-1.374637	-0.569996	2.371528
H	2.275710	1.054006	-1.502751

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	1.397609
B1	F4	1.390846
B1	O5	1.467276
B1	F2	1.424082
O5	H23	0.966103
H6	O13	0.980032
H7	O11	1.089708
H8	O19	0.962431
H9	O17	0.965500
H10	O21	0.965439
O11	H15	1.032330
O11	H12	0.968902
O13	H14	1.046488
O13	H16	1.042989
O17	H18	0.966540
O19	H20	0.963244
O21	H22	0.965457

Solvation input


CPCM Dielectric	-0.15123744Eh
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	-782.16303218	Eh
Nuclear Repulsion	667.63764568	Eh
Electronic Energy	-1449.80067786	Eh
One Electron Energy	-2399.97113457	Eh
Two Electron Energy	950.17045671	Eh
Potential Energy	-1559.38489053	Eh
Kinetic Energy	777.22185835	Eh
Virial Ratio	2.00635748

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.13778	3.52938	-0.60840
y	-7.91843	6.30845	-1.60998
z	1.82212	-1.24673	0.57538
μ [Debye]			4.61268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16303218	Eh
Dispersion correction	-0.00776413	Eh
Final Single Point Energy	-782.10139297	Eh
CPCM Dielectric	-0.15123744	Eh
Nuclear Repulsion	667.63764568	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF40_orca
B	0.680266	0.876174	-0.211514
F	-0.132657	0.021673	-1.016976
F	0.226816	2.188180	-0.371076
F	0.575227	0.482246	1.116926
O	2.087491	0.763975	-0.602756
H	-1.824254	-0.118552	-0.547745
H	2.761253	-0.378357	-0.368893
H	0.948091	-2.827494	-1.139219
H	-3.364874	2.758532	-1.050154
H	-2.688101	0.055248	2.842456
O	3.310740	-1.302491	-0.207439
H	3.539336	-1.361709	0.732017
O	-2.699268	0.022962	-0.122239
H	-2.854170	1.057035	-0.154393
H	2.689603	-2.094695	-0.440530
H	-2.573063	-0.249641	0.878476
O	-2.977359	2.508885	-0.201975
H	-2.070702	2.840987	-0.241258
O	1.780203	-3.204582	-0.830464
H	1.548576	-3.713968	-0.043276
O	-2.322011	-0.627034	2.265149
H	-1.366123	-0.559564	2.386711
H	2.264430	1.048844	-1.508714

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	1.397296
B1	F4	1.389592
B1	O5	1.464903
B1	F2	1.428210
O5	H23	0.966032
H6	O13	0.983225
H7	O11	1.087211
H8	O19	0.964332
H9	O17	0.965349
H10	O21	0.965823
O11	H15	1.033310
O11	H12	0.968680
O13	H14	1.046105
O13	H16	1.044830
O17	H18	0.966365
O19	H20	0.965811
O21	H22	0.965946

Solvation input


CPCM Dielectric	-0.15058400Eh
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	-782.16375128	Eh
Nuclear Repulsion	669.70526448	Eh
Electronic Energy	-1451.86901576	Eh
One Electron Energy	-2404.05677419	Eh
Two Electron Energy	952.18775843	Eh
Potential Energy	-1559.37649429	Eh
Kinetic Energy	777.21274301	Eh
Virial Ratio	2.00637021

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.14634	3.58676	-0.55959
y	-7.87489	6.26023	-1.61466
z	1.74100	-1.16945	0.57155
μ [Debye]			4.58013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16375128	Eh
Dispersion correction	-0.00781723	Eh
Final Single Point Energy	-782.10153284	Eh
CPCM Dielectric	-0.150584	Eh
Nuclear Repulsion	669.70526448	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF40_orca
B	0.680204	0.874271	-0.214789
F	-0.129741	0.017582	-1.020965
F	0.224060	2.184803	-0.375798
F	0.571753	0.480731	1.113328
O	2.088167	0.765078	-0.602280
H	-1.808578	-0.116145	-0.545167
H	2.761840	-0.380541	-0.372018
H	0.946874	-2.808377	-1.137631
H	-3.365256	2.754751	-1.052858
H	-2.687949	0.052597	2.842134
O	3.308426	-1.304596	-0.205666
H	3.529000	-1.364917	0.735372
O	-2.686263	0.021056	-0.122277
H	-2.846950	1.053492	-0.155337
H	2.687237	-2.096498	-0.441167
H	-2.563853	-0.251527	0.879113
O	-2.980908	2.506537	-0.203269
H	-2.075568	2.841491	-0.237108
O	1.773231	-3.201578	-0.829699
H	1.533472	-3.700254	-0.040079
O	-2.319646	-0.630910	2.268074
H	-1.363933	-0.560845	2.388909
H	2.263800	1.050403	-1.507688

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	1.396956
B1	F4	1.389435
B1	O5	1.464388
B1	F2	1.428232
O5	H23	0.965412
H6	O13	0.983865
H7	O11	1.086419
H8	O19	0.965554
H9	O17	0.964953
H10	O21	0.965595
O11	H15	1.033656
O11	H12	0.968423
O13	H14	1.045389
O13	H16	1.045020
O17	H18	0.965909
O19	H20	0.964190
O21	H22	0.965866

Solvation input


CPCM Dielectric	-0.15081649Eh
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	-782.16395107	Eh
Nuclear Repulsion	670.14388604	Eh
Electronic Energy	-1452.30783711	Eh
One Electron Energy	-2404.88086241	Eh
Two Electron Energy	952.57302530	Eh
Potential Energy	-1559.38321361	Eh
Kinetic Energy	777.21926253	Eh
Virial Ratio	2.00636203

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.14245	3.59201	-0.55045
y	-7.83584	6.24636	-1.58947
z	1.77439	-1.19444	0.57995
μ [Debye]			4.52252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16395107	Eh
Dispersion correction	-0.00783182	Eh
Final Single Point Energy	-782.1015967	Eh
CPCM Dielectric	-0.15081649	Eh
Nuclear Repulsion	670.14388604	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF40_orca
B	0.681528	0.872978	-0.217303
F	-0.125246	0.012622	-1.025093
F	0.219020	2.180545	-0.379194
F	0.571035	0.477600	1.109985
O	2.089117	0.768924	-0.602886
H	-1.771308	-0.112476	-0.541155
H	2.763467	-0.381385	-0.368288
H	0.926687	-2.771219	-1.126841
H	-3.373156	2.743029	-1.055315
H	-2.689619	0.046148	2.838501
O	3.302020	-1.307286	-0.201875
H	3.519967	-1.370378	0.739959
O	-2.655156	0.014142	-0.124812
H	-2.830187	1.042383	-0.161776
H	2.671175	-2.093816	-0.434346
H	-2.540171	-0.255405	0.877957
O	-2.984945	2.498498	-0.206403
H	-2.082871	2.842113	-0.240344
O	1.749731	-3.184276	-0.832255
H	1.506803	-3.687090	-0.045487
O	-2.311706	-0.637521	2.271042
H	-1.357247	-0.561625	2.399323
H	2.260426	1.049989	-1.510222

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	1.396372
B1	F4	1.389326
B1	O5	1.463150
B1	F2	1.429553
O5	H23	0.965196
H6	O13	0.985170
H7	O11	1.083986
H8	O19	0.966850
H9	O17	0.964964
H10	O21	0.965521
O11	H15	1.034716
O11	H12	0.968779
O13	H14	1.043687
O13	H16	1.044712
O17	H18	0.965899
O19	H20	0.964800
O21	H22	0.966027

Solvation input


CPCM Dielectric	-0.15091562Eh
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	-782.16433119	Eh
Nuclear Repulsion	671.32210739	Eh
Electronic Energy	-1453.48643858	Eh
One Electron Energy	-2407.17563256	Eh
Two Electron Energy	953.68919398	Eh
Potential Energy	-1559.38377926	Eh
Kinetic Energy	777.21944807	Eh
Virial Ratio	2.00636227

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.15199	3.61978	-0.53221
y	-7.79394	6.21755	-1.57638
z	1.81329	-1.21281	0.60048
μ [Debye]			4.49604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16433119	Eh
Dispersion correction	-0.00786432	Eh
Final Single Point Energy	-782.10165519	Eh
CPCM Dielectric	-0.15091562	Eh
Nuclear Repulsion	671.32210739	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF40_orca
B	0.684180	0.875275	-0.222119
F	-0.120613	0.012305	-1.029865
F	0.220355	2.181284	-0.389252
F	0.570032	0.482820	1.106244
O	2.092005	0.769712	-0.604891
H	-1.754072	-0.109036	-0.541183
H	2.765536	-0.385354	-0.366218
H	0.920525	-2.750299	-1.122610
H	-3.379822	2.735917	-1.056474
H	-2.690260	0.035031	2.837388
O	3.300107	-1.310747	-0.197583
H	3.506468	-1.378043	0.746954
O	-2.638921	0.011500	-0.124837
H	-2.823577	1.036044	-0.163645
H	2.668990	-2.096372	-0.435923
H	-2.526374	-0.258257	0.876488
O	-2.991008	2.495188	-0.206659
H	-2.092162	2.847949	-0.237863
O	1.736747	-3.176410	-0.830165
H	1.483762	-3.671891	-0.041431
O	-2.304144	-0.646080	2.272481
H	-1.350929	-0.564528	2.407052
H	2.262480	1.050405	-1.512693

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	1.395968
B1	F4	1.389820
B1	O5	1.462747
B1	F2	1.429987
O5	H23	0.965378
H6	O13	0.985307
H7	O11	1.081922
H8	O19	0.966081
H9	O17	0.965045
H10	O21	0.965462
O11	H15	1.035529
O11	H12	0.969156
O13	H16	1.043114
O13	H14	1.041775
O17	H18	0.966094
O19	H20	0.965196
O21	H22	0.966115

Solvation input


CPCM Dielectric	-0.15110845Eh
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	-782.16442732	Eh
Nuclear Repulsion	671.66371025	Eh
Electronic Energy	-1453.82813757	Eh
One Electron Energy	-2407.83195440	Eh
Two Electron Energy	954.00381683	Eh
Potential Energy	-1559.38475836	Eh
Kinetic Energy	777.22033104	Eh
Virial Ratio	2.00636125

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.18103	3.64033	-0.54069
y	-7.79904	6.22357	-1.57547
z	1.86574	-1.25135	0.61439
μ [Debye]			4.51262

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16442732	Eh
Dispersion correction	-0.00787386	Eh
Final Single Point Energy	-782.10168379	Eh
CPCM Dielectric	-0.15110845	Eh
Nuclear Repulsion	671.66371025	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF40_orca
B	0.689757	0.881310	-0.225457
F	-0.116605	0.017192	-1.031646
F	0.228020	2.187284	-0.397221
F	0.573692	0.493358	1.104570
O	2.097165	0.770037	-0.607588
H	-1.745704	-0.105782	-0.542935
H	2.768668	-0.390475	-0.366108
H	0.915702	-2.737920	-1.122028
H	-3.386725	2.728821	-1.058011
H	-2.689619	0.022069	2.837241
O	3.298203	-1.315836	-0.193518
H	3.496045	-1.382786	0.753147
O	-2.630899	0.008910	-0.125125
H	-2.822739	1.030614	-0.161920
H	2.663752	-2.099398	-0.433753
H	-2.518470	-0.263758	0.873646
O	-2.997915	2.492274	-0.207011
H	-2.102005	2.852268	-0.237229
O	1.725682	-3.172246	-0.828228
H	1.464377	-3.659481	-0.037047
O	-2.295607	-0.654364	2.272246
H	-1.344012	-0.566162	2.412784
H	2.268481	1.050413	-1.515596

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	1.395805
B1	F4	1.390306
B1	O5	1.462601
B1	F2	1.430685
O5	H23	0.965629
H6	O13	0.985540
H7	O11	1.080041
H8	O19	0.964896
H9	O17	0.965054
H10	O21	0.965415
O11	H15	1.036441
O11	H12	0.969432
O13	H16	1.041408
O13	H14	1.040209
O17	H18	0.966004
O19	H20	0.965218
O21	H22	0.965952

Solvation input


CPCM Dielectric	-0.15142358Eh
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	-782.16436611	Eh
Nuclear Repulsion	671.56925154	Eh
Electronic Energy	-1453.73361765	Eh
One Electron Energy	-2407.63612684	Eh
Two Electron Energy	953.90250919	Eh
Potential Energy	-1559.38541847	Eh
Kinetic Energy	777.22105236	Eh
Virial Ratio	2.00636024

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.23853	3.67426	-0.56427
y	-7.84732	6.25933	-1.58799
z	1.90045	-1.27615	0.62430
μ [Debye]			4.56807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16436611	Eh
Dispersion correction	-0.0078712	Eh
Final Single Point Energy	-782.10170264	Eh
CPCM Dielectric	-0.15142358	Eh
Nuclear Repulsion	671.56925154	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF40_orca
B	0.689757	0.881310	-0.225457
F	-0.116605	0.017192	-1.031646
F	0.228020	2.187284	-0.397221
F	0.573692	0.493358	1.104570
O	2.097165	0.770037	-0.607588
H	-1.745704	-0.105782	-0.542935
H	2.768668	-0.390475	-0.366108
H	0.915702	-2.737920	-1.122028
H	-3.386725	2.728821	-1.058011
H	-2.689619	0.022069	2.837241
O	3.298203	-1.315836	-0.193518
H	3.496045	-1.382786	0.753147
O	-2.630899	0.008910	-0.125125
H	-2.822739	1.030614	-0.161920
H	2.663752	-2.099398	-0.433753
H	-2.518470	-0.263758	0.873646
O	-2.997915	2.492274	-0.207011
H	-2.102005	2.852268	-0.237229
O	1.725682	-3.172246	-0.828228
H	1.464377	-3.659481	-0.037047
O	-2.295607	-0.654364	2.272246
H	-1.344012	-0.566162	2.412784
H	2.268481	1.050413	-1.515596

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	1.395805
B1	F4	1.390306
B1	O5	1.462601
B1	F2	1.430685
O5	H23	0.965629
H6	O13	0.985540
H7	O11	1.080041
H8	O19	0.964896
H9	O17	0.965054
H10	O21	0.965415
O11	H15	1.036441
O11	H12	0.969432
O13	H16	1.041408
O13	H14	1.040209
O17	H18	0.966004
O19	H20	0.965218
O21	H22	0.965952

Solvation input


CPCM Dielectric	-0.15142299Eh
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	-782.16437540	Eh
Nuclear Repulsion	671.56925154	Eh
Electronic Energy	-1453.73362694	Eh
One Electron Energy	-2407.63668910	Eh
Two Electron Energy	953.90306217	Eh
Potential Energy	-1559.38612952	Eh
Kinetic Energy	777.22175413	Eh
Virial Ratio	2.00635934

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.23853	3.67447	-0.56406
y	-7.84732	6.25930	-1.58802
z	1.90045	-1.27595	0.62450
μ [Debye]			4.56815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.1643754	Eh
Dispersion correction	-0.0078712	Eh
Final Single Point Energy	-782.10171193	Eh
CPCM Dielectric	-0.15142299	Eh
Nuclear Repulsion	671.56925154	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/water CONF40_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498266
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H13BF3O6
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 )

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