/6H2O/6Agua-BF3/basicity/water CONF7

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF7_orca
B	0.682919	0.380202	0.830402
F	0.333416	0.377822	-0.549507
F	0.318977	1.610783	1.404281
F	-0.012604	-0.659392	1.478264
O	2.138780	0.199259	0.874849
H	-1.375759	0.712028	-0.825063
H	2.760352	-0.842078	0.240218
H	1.453022	-1.257802	-2.532748
H	-3.526333	2.863164	1.047710
H	-2.569629	-1.423556	0.999432
O	3.281511	-1.621835	-0.288609
H	3.122666	-2.464024	0.163511
O	-2.346731	0.858606	-0.794926
H	-2.509873	1.717930	-0.226948
H	2.884929	-1.694171	-1.244601
H	-2.753092	0.037340	-0.293119
O	-2.702632	2.937570	0.551388
H	-2.008559	2.958508	1.222668
O	2.286749	-1.739991	-2.590980
H	2.834333	-1.210409	-3.183232
O	-3.283378	-1.119070	0.421279
H	-3.403584	-1.831603	-0.218793
H	2.501317	0.288832	1.764806

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	1.405746
B1	O5	1.467735
B1	F2	1.423484
B1	F4	1.408628
O5	H23	0.965132
H6	O13	0.982436
H7	O11	1.076701
H8	O19	0.964882
H9	O17	0.964549
H10	O21	0.967683
O11	H15	1.037512
O11	H12	0.968982
O13	H14	1.042906
O13	H16	1.044709
O17	H18	0.965812
O19	H20	0.964919
O21	H22	0.965321

Solvation input


CPCM Dielectric	-0.14990058Eh
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	-782.16185013	Eh
Nuclear Repulsion	661.00892484	Eh
Electronic Energy	-1443.17077497	Eh
One Electron Energy	-2387.25635368	Eh
Two Electron Energy	944.08557871	Eh
Potential Energy	-1559.32465327	Eh
Kinetic Energy	777.16280314	Eh
Virial Ratio	2.00643243

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.89043	3.41886	-0.47157
y	-4.50046	2.43786	-2.06260
z	-6.74839	5.84107	-0.90732
μ [Debye]			5.85162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16185013	Eh
Dispersion correction	-0.00760684	Eh
Final Single Point Energy	-782.10124357	Eh
CPCM Dielectric	-0.14990058	Eh
Nuclear Repulsion	661.00892484	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF7_orca
B	0.685354	0.375042	0.830943
F	0.328150	0.351109	-0.544184
F	0.312256	1.606164	1.381777
F	0.003943	-0.655703	1.493427
O	2.138465	0.200487	0.880787
H	-1.371755	0.713274	-0.828518
H	2.758512	-0.841777	0.245950
H	1.448067	-1.250777	-2.536063
H	-3.521315	2.857478	1.053661
H	-2.571526	-1.424261	0.999808
O	3.276374	-1.619583	-0.287658
H	3.115303	-2.462323	0.162710
O	-2.342668	0.859050	-0.799795
H	-2.506888	1.719870	-0.234055
H	2.875292	-1.688832	-1.242299
H	-2.748364	0.040081	-0.295710
O	-2.700452	2.936500	0.552396
H	-2.003224	2.956319	1.220247
O	2.282184	-1.733218	-2.591035
H	2.831264	-1.205193	-3.183437
O	-3.279259	-1.117194	0.418431
H	-3.402750	-1.832768	-0.217803
H	2.499847	0.294375	1.770721

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	1.399386
B1	O5	1.464406
B1	F2	1.420965
B1	F4	1.402013
O5	H23	0.965088
H6	O13	0.982216
H7	O11	1.076058
H8	O19	0.965154
H9	O17	0.965053
H10	O21	0.966010
O11	H15	1.037787
O11	H12	0.969013
O13	H14	1.043092
O13	H16	1.043744
O17	H18	0.965684
O19	H20	0.965007
O21	H22	0.965448

Solvation input


CPCM Dielectric	-0.14953673Eh
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	-782.16228036	Eh
Nuclear Repulsion	661.98121929	Eh
Electronic Energy	-1444.14349965	Eh
One Electron Energy	-2389.19386082	Eh
Two Electron Energy	945.05036117	Eh
Potential Energy	-1559.36196075	Eh
Kinetic Energy	777.19968039	Eh
Virial Ratio	2.00638523

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.90886	3.42749	-0.48137
y	-4.43222	2.39036	-2.04186
z	-6.74420	5.84248	-0.90173
μ [Debye]			5.80399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16228036	Eh
Dispersion correction	-0.0076159	Eh
Final Single Point Energy	-782.10140668	Eh
CPCM Dielectric	-0.14953673	Eh
Nuclear Repulsion	661.98121929	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF7_orca
B	0.683643	0.368411	0.835888
F	0.326916	0.315447	-0.537364
F	0.302004	1.605308	1.354150
F	0.011988	-0.650522	1.514597
O	2.135797	0.203267	0.889624
H	-1.362688	0.708025	-0.834521
H	2.753711	-0.838793	0.251207
H	1.438910	-1.240904	-2.538632
H	-3.510993	2.847291	1.059189
H	-2.571964	-1.423141	1.001856
O	3.268420	-1.615088	-0.286508
H	3.099228	-2.459380	0.158322
O	-2.333019	0.858561	-0.806085
H	-2.493608	1.715603	-0.234245
H	2.869439	-1.676136	-1.242969
H	-2.740531	0.039250	-0.306323
O	-2.694540	2.933913	0.551437
H	-1.993112	2.956305	1.214746
O	2.273443	-1.723200	-2.590100
H	2.822946	-1.197817	-3.184498
O	-3.273868	-1.114035	0.415684
H	-3.401705	-1.834232	-0.214435
H	2.496421	0.299987	1.779307

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	1.394331
B1	O5	1.462502
B1	F2	1.419817
B1	F4	1.396421
O5	H23	0.964852
H6	O13	0.982350
H7	O11	1.075498
H8	O19	0.965248
H9	O17	0.965355
H10	O21	0.965305
O11	H15	1.038138
O11	H12	0.969190
O13	H14	1.042742
O13	H16	1.042640
O17	H18	0.965651
O19	H20	0.965034
O21	H22	0.965441

Solvation input


CPCM Dielectric	-0.14913304Eh
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	-782.16260168	Eh
Nuclear Repulsion	663.14027529	Eh
Electronic Energy	-1445.30287698	Eh
One Electron Energy	-2391.49654020	Eh
Two Electron Energy	946.19366322	Eh
Potential Energy	-1559.39342687	Eh
Kinetic Energy	777.23082519	Eh
Virial Ratio	2.00634532

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.89827	3.41651	-0.48176
y	-4.36038	2.32969	-2.03069
z	-6.75750	5.85863	-0.89887
μ [Debye]			5.77597

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16260168	Eh
Dispersion correction	-0.00763393	Eh
Final Single Point Energy	-782.1014362	Eh
CPCM Dielectric	-0.14913304	Eh
Nuclear Repulsion	663.14027529	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF7_orca
B	0.680641	0.364962	0.839066
F	0.327322	0.297800	-0.535241
F	0.293648	1.604306	1.344960
F	0.011880	-0.649356	1.524796
O	2.133877	0.206414	0.895096
H	-1.356465	0.701865	-0.834753
H	2.752009	-0.834339	0.253641
H	1.432339	-1.234941	-2.541929
H	-3.499702	2.840175	1.060574
H	-2.571066	-1.422652	1.004461
O	3.262153	-1.610919	-0.287814
H	3.093114	-2.454653	0.158064
O	-2.326707	0.854660	-0.810530
H	-2.489220	1.716832	-0.247326
H	2.856397	-1.672484	-1.241439
H	-2.736084	0.041565	-0.303221
O	-2.685761	2.930852	0.549530
H	-1.981754	2.952277	1.210185
O	2.267697	-1.715829	-2.591363
H	2.818049	-1.189364	-3.183938
O	-3.271149	-1.114348	0.415571
H	-3.397687	-1.835552	-0.213415
H	2.493324	0.300844	1.785371

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	1.393437
B1	O5	1.462933
B1	F2	1.420586
B1	F4	1.395101
O5	H23	0.964732
H6	O13	0.982498
H7	O11	1.075405
H8	O19	0.965153
H9	O17	0.965344
H10	O21	0.965380
O11	H15	1.038185
O11	H12	0.969159
O13	H14	1.042569
O13	H16	1.042149
O17	H18	0.965686
O19	H20	0.964986
O21	H22	0.965283

Solvation input


CPCM Dielectric	-0.14885723Eh
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	-782.16273356	Eh
Nuclear Repulsion	663.70570181	Eh
Electronic Energy	-1445.86843537	Eh
One Electron Energy	-2392.60436611	Eh
Two Electron Energy	946.73593074	Eh
Potential Energy	-1559.39612137	Eh
Kinetic Energy	777.23338781	Eh
Virial Ratio	2.00634217

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.87597	3.40039	-0.47558
y	-4.31705	2.29786	-2.01919
z	-6.76710	5.87351	-0.89359
μ [Debye]			5.74120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16273356	Eh
Dispersion correction	-0.00764745	Eh
Final Single Point Energy	-782.10143212	Eh
CPCM Dielectric	-0.14885723	Eh
Nuclear Repulsion	663.70570181	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF7_orca
B	0.674165	0.359457	0.844826
F	0.327230	0.270604	-0.532039
F	0.276603	1.601815	1.334092
F	0.009700	-0.648968	1.541223
O	2.129746	0.212609	0.905438
H	-1.344980	0.687240	-0.841027
H	2.747158	-0.825478	0.257144
H	1.419496	-1.225134	-2.545508
H	-3.478426	2.826513	1.061777
H	-2.569944	-1.417306	1.011055
O	3.251349	-1.602611	-0.288751
H	3.076620	-2.446708	0.154409
O	-2.314227	0.848488	-0.818423
H	-2.471934	1.710243	-0.254526
H	2.843681	-1.659346	-1.242119
H	-2.727857	0.038969	-0.310222
O	-2.670089	2.925678	0.543521
H	-1.960581	2.950807	1.198224
O	2.256706	-1.702794	-2.592018
H	2.806464	-1.175377	-3.184213
O	-3.267307	-1.112262	0.416855
H	-3.392952	-1.837966	-0.206970
H	2.486272	0.299629	1.797602

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	1.393158
B1	O5	1.464225
B1	F2	1.422679
B1	F4	1.394060
O5	H23	0.964697
H6	O13	0.982828
H7	O11	1.075242
H8	O19	0.965009
H9	O17	0.965314
H10	O21	0.965630
O11	H15	1.038423
O11	H12	0.969237
O13	H14	1.041860
O13	H16	1.041479
O17	H18	0.965748
O19	H20	0.964934
O21	H22	0.965189

Solvation input


CPCM Dielectric	-0.14855136Eh
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	-782.16294018	Eh
Nuclear Repulsion	664.66001348	Eh
Electronic Energy	-1446.82295366	Eh
One Electron Energy	-2394.46729279	Eh
Two Electron Energy	947.64433913	Eh
Potential Energy	-1559.39318964	Eh
Kinetic Energy	777.23024946	Eh
Virial Ratio	2.00634650

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.81872	3.36562	-0.45310
y	-4.25480	2.23975	-2.01505
z	-6.79734	5.90073	-0.89661
μ [Debye]			5.72307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16294018	Eh
Dispersion correction	-0.00767341	Eh
Final Single Point Energy	-782.10141674	Eh
CPCM Dielectric	-0.14855136	Eh
Nuclear Repulsion	664.66001348	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF7_orca
B	0.670060	0.358486	0.848902
F	0.327352	0.272875	-0.529665
F	0.267949	1.598059	1.343048
F	0.005377	-0.653428	1.541286
O	2.126714	0.216357	0.910866
H	-1.339624	0.676821	-0.845098
H	2.742653	-0.819264	0.256561
H	1.411795	-1.222362	-2.546064
H	-3.464297	2.820051	1.058899
H	-2.569162	-1.411477	1.017338
O	3.245997	-1.596576	-0.289583
H	3.068346	-2.440972	0.151894
O	-2.308366	0.842646	-0.823271
H	-2.462411	1.704474	-0.259152
H	2.841016	-1.650870	-1.244334
H	-2.724735	0.035124	-0.314290
O	-2.659170	2.922349	0.536600
H	-1.946313	2.948987	1.187510
O	2.250698	-1.696982	-2.592310
H	2.798597	-1.167766	-3.184618
O	-3.266567	-1.111104	0.420606
H	-3.389628	-1.839978	-0.200082
H	2.480631	0.292637	1.805286

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	1.393705
B1	O5	1.464883
B1	F2	1.423104
B1	F4	1.394693
O5	H23	0.964916
H6	O13	0.983074
H7	O11	1.075101
H8	O19	0.964967
H9	O17	0.965138
H10	O21	0.965757
O11	H15	1.038512
O11	H12	0.969261
O13	H14	1.041493
O13	H16	1.041401
O17	H18	0.965691
O19	H20	0.964931
O21	H22	0.965223

Solvation input


CPCM Dielectric	-0.14858455Eh
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	-782.16307843	Eh
Nuclear Repulsion	665.10685028	Eh
Electronic Energy	-1447.26992871	Eh
One Electron Energy	-2395.32677795	Eh
Two Electron Energy	948.05684924	Eh
Potential Energy	-1559.38993530	Eh
Kinetic Energy	777.22685687	Eh
Virial Ratio	2.00635107

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.77956	3.34535	-0.43422
y	-4.24894	2.22382	-2.02512
z	-6.83144	5.92322	-0.90822
μ [Debye]			5.74836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16307843	Eh
Dispersion correction	-0.00768728	Eh
Final Single Point Energy	-782.10144684	Eh
CPCM Dielectric	-0.14858455	Eh
Nuclear Repulsion	665.10685028	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF7_orca
B	0.664785	0.359155	0.855930
F	0.324021	0.282773	-0.523587
F	0.262509	1.597218	1.358143
F	-0.000836	-0.658596	1.542591
O	2.120868	0.217130	0.917693
H	-1.333438	0.666382	-0.848922
H	2.738309	-0.814205	0.257689
H	1.402574	-1.214593	-2.547803
H	-3.445961	2.815301	1.049964
H	-2.567001	-1.405952	1.025049
O	3.239914	-1.589540	-0.292834
H	3.066050	-2.434512	0.148589
O	-2.302463	0.833262	-0.830342
H	-2.453859	1.695978	-0.267447
H	2.831325	-1.643679	-1.246200
H	-2.720872	0.028030	-0.319244
O	-2.643006	2.917314	0.524975
H	-1.927496	2.940275	1.172776
O	2.242119	-1.687996	-2.594447
H	2.790125	-1.156399	-3.184656
O	-3.265429	-1.109690	0.427726
H	-3.387949	-1.841796	-0.189428
H	2.472650	0.282216	1.814094

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	1.395293
B1	O5	1.464296
B1	F2	1.423032
B1	F4	1.396557
O5	H23	0.965154
H6	O13	0.983465
H7	O11	1.075094
H8	O19	0.964947
H9	O17	0.964757
H10	O21	0.965592
O11	H15	1.038645
O11	H12	0.969051
O13	H14	1.041177
O13	H16	1.041483
O17	H18	0.965468
O19	H20	0.965014
O21	H22	0.965334

Solvation input


CPCM Dielectric	-0.14870352Eh
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	-782.16324603	Eh
Nuclear Repulsion	665.59011100	Eh
Electronic Energy	-1447.75335703	Eh
One Electron Energy	-2396.25096342	Eh
Two Electron Energy	948.49760639	Eh
Potential Energy	-1559.38633739	Eh
Kinetic Energy	777.22309136	Eh
Virial Ratio	2.00635616

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.73126	3.32532	-0.40594
y	-4.26743	2.22236	-2.04507
z	-6.89181	5.96802	-0.92380
μ [Debye]			5.79647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16324603	Eh
Dispersion correction	-0.00770216	Eh
Final Single Point Energy	-782.10149094	Eh
CPCM Dielectric	-0.14870352	Eh
Nuclear Repulsion	665.590111	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF7_orca
B	0.658606	0.358108	0.866102
F	0.320232	0.280732	-0.514237
F	0.252846	1.596793	1.365668
F	-0.006777	-0.660698	1.551789
O	2.113447	0.217401	0.930676
H	-1.323781	0.652699	-0.851115
H	2.729571	-0.808755	0.259873
H	1.388530	-1.202926	-2.547447
H	-3.419003	2.805189	1.044240
H	-2.567072	-1.400116	1.036240
O	3.231482	-1.580407	-0.294737
H	3.053595	-2.428259	0.140075
O	-2.293635	0.820478	-0.840813
H	-2.444107	1.689180	-0.287180
H	2.827762	-1.626375	-1.250964
H	-2.715349	0.023608	-0.319605
O	-2.621896	2.910521	0.510294
H	-1.898591	2.929704	1.150018
O	2.229935	-1.673109	-2.595116
H	2.774330	-1.140441	-3.187724
O	-3.263220	-1.109630	0.433376
H	-3.382039	-1.847078	-0.178209
H	2.462113	0.271427	1.829086

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	1.395904
B1	O5	1.463055
B1	F2	1.423313
B1	F4	1.396734
O5	H23	0.965208
H6	O13	0.984313
H7	O11	1.074688
H8	O19	0.965042
H9	O17	0.965180
H10	O21	0.965634
O11	H15	1.038977
O11	H12	0.969308
O13	H14	1.041055
O13	H16	1.041394
O17	H18	0.965808
O19	H20	0.965031
O21	H22	0.965393

Solvation input


CPCM Dielectric	-0.14854959Eh
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	-782.16352049	Eh
Nuclear Repulsion	666.44037479	Eh
Electronic Energy	-1448.60389528	Eh
One Electron Energy	-2397.90189361	Eh
Two Electron Energy	949.29799833	Eh
Potential Energy	-1559.38438128	Eh
Kinetic Energy	777.22086079	Eh
Virial Ratio	2.00635940

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.67118	3.30197	-0.36921
y	-4.26054	2.20487	-2.05567
z	-6.97067	6.02465	-0.94602
μ [Debye]			5.82790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16352049	Eh
Dispersion correction	-0.0077245	Eh
Final Single Point Energy	-782.10150249	Eh
CPCM Dielectric	-0.14854959	Eh
Nuclear Repulsion	666.44037479	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF7_orca
B	0.658606	0.358108	0.866102
F	0.320232	0.280732	-0.514237
F	0.252846	1.596793	1.365668
F	-0.006777	-0.660698	1.551789
O	2.113447	0.217401	0.930676
H	-1.323781	0.652699	-0.851115
H	2.729571	-0.808755	0.259873
H	1.388530	-1.202926	-2.547447
H	-3.419003	2.805189	1.044240
H	-2.567072	-1.400116	1.036240
O	3.231482	-1.580407	-0.294737
H	3.053595	-2.428259	0.140075
O	-2.293635	0.820478	-0.840813
H	-2.444107	1.689180	-0.287180
H	2.827762	-1.626375	-1.250964
H	-2.715349	0.023608	-0.319605
O	-2.621896	2.910521	0.510294
H	-1.898591	2.929704	1.150018
O	2.229935	-1.673109	-2.595116
H	2.774330	-1.140441	-3.187724
O	-3.263220	-1.109630	0.433376
H	-3.382039	-1.847078	-0.178209
H	2.462113	0.271427	1.829086

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	1.395904
B1	O5	1.463055
B1	F2	1.423313
B1	F4	1.396734
O5	H23	0.965208
H6	O13	0.984313
H7	O11	1.074688
H8	O19	0.965042
H9	O17	0.965180
H10	O21	0.965634
O11	H15	1.038977
O11	H12	0.969308
O13	H14	1.041055
O13	H16	1.041394
O17	H18	0.965808
O19	H20	0.965031
O21	H22	0.965393

Solvation input


CPCM Dielectric	-0.14854914Eh
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	-782.16352185	Eh
Nuclear Repulsion	666.44037479	Eh
Electronic Energy	-1448.60389664	Eh
One Electron Energy	-2397.90200783	Eh
Two Electron Energy	949.29811119	Eh
Potential Energy	-1559.38452602	Eh
Kinetic Energy	777.22100417	Eh
Virial Ratio	2.00635922

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.67118	3.30210	-0.36908
y	-4.26054	2.20484	-2.05570
z	-6.97067	6.02459	-0.94608
μ [Debye]			5.82797

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16352185	Eh
Dispersion correction	-0.0077245	Eh
Final Single Point Energy	-782.10150385	Eh
CPCM Dielectric	-0.14854914	Eh
Nuclear Repulsion	666.44037479	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/water CONF7_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498328
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 )

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