/9H2O/9Agua-BF3/acidity/water CONF42

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF42_orca
B	-1.098290	-1.042481	1.124414
F	-1.941533	-1.863889	1.885515
F	-1.447067	0.304297	1.330526
F	0.229029	-1.230670	1.616284
O	-1.184308	-1.314763	-0.291865
H	-1.119134	-2.254864	-0.489263
H	1.960282	-1.926052	0.417836
H	1.182089	1.847947	1.937015
H	2.623278	1.479377	-0.681952
O	-0.458128	2.576650	-0.359975
H	-0.875725	2.274835	-1.195044
O	3.629334	0.619775	0.546018
H	3.360596	-0.277286	0.267480
H	-0.688837	1.893213	0.278047
H	3.027992	0.825649	1.285343
O	1.651326	1.188885	2.458213
H	1.166085	0.371303	2.285809
O	2.599965	-1.858809	-0.299755
H	2.077783	-1.475358	-1.031966
O	2.032976	1.842530	-1.373624
H	1.232847	2.151792	-0.905890
O	-3.322515	-0.130583	-1.613759
H	-2.625944	-0.622740	-1.136420
H	-3.761490	0.384684	-0.929259
O	-1.510579	1.614402	-2.718753
H	-2.209649	1.022110	-2.367344
H	-0.781383	1.017450	-2.921080
O	0.946596	-0.547574	-2.157733
H	1.316840	0.329868	-1.910734
H	0.190183	-0.674714	-1.563611

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	1.427980
B1	F3	1.406392
B1	O5	1.444778
B1	F2	1.401800
O5	H6	0.962810
H7	O18	0.963666
H8	O16	0.962389
H9	O20	0.979156
O10	H11	0.981234
O10	H14	0.963008
O12	H15	0.974986
O12	H13	0.976996
O16	H17	0.966241
O18	H19	0.977672
O20	H21	0.977049
O22	H23	0.977385
O22	H24	0.962673
O25	H27	0.963854
O25	H26	0.981324
O28	H29	0.983867
O28	H30	0.970209

Solvation input


CPCM Dielectric	-0.12806834Eh
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	-1010.14865735	Eh
Nuclear Repulsion	1063.13792238	Eh
Electronic Energy	-2073.28657973	Eh
One Electron Energy	-3533.83240801	Eh
Two Electron Energy	1460.54582828	Eh
Potential Energy	-2014.09766237	Eh
Kinetic Energy	1003.94900502	Eh
Virial Ratio	2.00617527

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	9.28291	-11.33807	-2.05516
y	9.07802	-10.13606	-1.05804
z	-13.66247	14.18333	0.52086
μ [Debye]			6.02274

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14865735	Eh
Dispersion correction	-0.01318414	Eh
Final Single Point Energy	-1010.05688638	Eh
CPCM Dielectric	-0.12806834	Eh
Nuclear Repulsion	1063.13792238	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF42_orca
B	-1.097443	-1.043148	1.127950
F	-1.937096	-1.865777	1.889830
F	-1.446727	0.303455	1.336084
F	0.231679	-1.230027	1.614988
O	-1.187334	-1.313989	-0.287997
H	-1.119659	-2.253819	-0.487740
H	1.958601	-1.928117	0.415300
H	1.183049	1.846652	1.937037
H	2.619068	1.478201	-0.679889
O	-0.460717	2.578463	-0.359134
H	-0.873676	2.278270	-1.197696
O	3.628590	0.619675	0.545851
H	3.358332	-0.277526	0.268716
H	-0.692804	1.890905	0.275065
H	3.026809	0.827617	1.284786
O	1.652043	1.187546	2.458836
H	1.167760	0.370128	2.284619
O	2.599382	-1.860130	-0.300589
H	2.077902	-1.474371	-1.032458
O	2.031184	1.841786	-1.373634
H	1.230557	2.152908	-0.907124
O	-3.320494	-0.132254	-1.617074
H	-2.624187	-0.620912	-1.136175
H	-3.760142	0.384534	-0.934498
O	-1.509874	1.616458	-2.720152
H	-2.207844	1.022675	-2.368295
H	-0.779322	1.020511	-2.919654
O	0.944908	-0.549705	-2.157659
H	1.320137	0.327090	-1.914518
H	0.189945	-0.672129	-1.560320

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	1.427829
B1	F3	1.406648
B1	O5	1.444417
B1	F2	1.400784
O5	H6	0.963202
H7	O18	0.963182
H8	O16	0.962627
H9	O20	0.979328
O10	H11	0.981752
O10	H14	0.963747
O12	H15	0.975400
O12	H13	0.977145
O16	H17	0.965947
O18	H19	0.977949
O20	H21	0.977462
O22	H23	0.977187
O22	H24	0.962429
O25	H27	0.963670
O25	H26	0.981603
O28	H29	0.984217
O28	H30	0.970449

Solvation input


CPCM Dielectric	-0.12815562Eh
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	-1010.14854209	Eh
Nuclear Repulsion	1063.03710680	Eh
Electronic Energy	-2073.18564889	Eh
One Electron Energy	-3533.61268327	Eh
Two Electron Energy	1460.42703438	Eh
Potential Energy	-2014.09361720	Eh
Kinetic Energy	1003.94507511	Eh
Virial Ratio	2.00617909

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	9.27203	-11.32123	-2.04920
y	9.09009	-10.13962	-1.04953
z	-13.69427	14.20638	0.51212
μ [Debye]			5.99509

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14854209	Eh
Dispersion correction	-0.0131829	Eh
Final Single Point Energy	-1010.05676113	Eh
CPCM Dielectric	-0.12815562	Eh
Nuclear Repulsion	1063.0371068	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF42_orca
B	-1.096582	-1.043129	1.133809
F	-1.936212	-1.863221	1.895864
F	-1.443262	0.304644	1.341761
F	0.232858	-1.231181	1.619272
O	-1.188422	-1.313427	-0.281699
H	-1.120256	-2.253159	-0.483226
H	1.959844	-1.930946	0.412393
H	1.184040	1.843964	1.937564
H	2.617138	1.478566	-0.682080
O	-0.463074	2.580064	-0.360789
H	-0.878958	2.278530	-1.197820
O	3.625536	0.621293	0.545245
H	3.356881	-0.276099	0.266619
H	-0.697617	1.893949	0.275242
H	3.023834	0.825717	1.285772
O	1.654069	1.184991	2.459032
H	1.169390	0.367960	2.285252
O	2.600112	-1.860794	-0.303145
H	2.075303	-1.477820	-1.034462
O	2.028205	1.843054	-1.374780
H	1.227366	2.150498	-0.905536
O	-3.314701	-0.133011	-1.622467
H	-2.619201	-0.620767	-1.139422
H	-3.754770	0.382368	-0.939433
O	-1.507033	1.620834	-2.722238
H	-2.204925	1.025575	-2.371827
H	-0.776925	1.024640	-2.921794
O	0.946894	-0.549950	-2.157069
H	1.315015	0.328981	-1.910437
H	0.188108	-0.677182	-1.565182

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	1.427742
B1	F3	1.407097
B1	O5	1.444008
B1	F2	1.399377
O5	H6	0.963512
H7	O18	0.962735
H8	O16	0.962861
H9	O20	0.979554
O10	H11	0.982091
O10	H14	0.964520
O12	H15	0.975815
O12	H13	0.977303
O16	H17	0.965740
O18	H19	0.978222
O20	H21	0.977781
O22	H23	0.977220
O22	H24	0.962191
O25	H27	0.963498
O25	H26	0.981924
O28	H29	0.984307
O28	H30	0.970708

Solvation input


CPCM Dielectric	-0.12834558Eh
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	-1010.14860487	Eh
Nuclear Repulsion	1062.91891705	Eh
Electronic Energy	-2073.06752192	Eh
One Electron Energy	-3533.38054134	Eh
Two Electron Energy	1460.31301942	Eh
Potential Energy	-2014.09534074	Eh
Kinetic Energy	1003.94673587	Eh
Virial Ratio	2.00617749

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	9.24758	-11.31538	-2.06780
y	9.07356	-10.14070	-1.06713
z	-13.74188	14.24966	0.50778
μ [Debye]			6.05376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14860487	Eh
Dispersion correction	-0.01317786	Eh
Final Single Point Energy	-1010.05683904	Eh
CPCM Dielectric	-0.12834558	Eh
Nuclear Repulsion	1062.91891705	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF42_orca
B	-1.096162	-1.043053	1.136475
F	-1.935721	-1.862322	1.899192
F	-1.442617	0.305068	1.343843
F	0.233325	-1.231071	1.622091
O	-1.188138	-1.313748	-0.278978
H	-1.119709	-2.253289	-0.480515
H	1.959221	-1.930938	0.410539
H	1.184230	1.842521	1.938342
H	2.614523	1.479084	-0.681363
O	-0.465292	2.580391	-0.360528
H	-0.880644	2.279323	-1.197982
O	3.623838	0.620858	0.544357
H	3.355149	-0.276712	0.266563
H	-0.698981	1.893131	0.274266
H	3.022530	0.825723	1.285132
O	1.655173	1.183716	2.459089
H	1.170097	0.366555	2.286178
O	2.599434	-1.862515	-0.305451
H	2.075527	-1.476838	-1.036084
O	2.025693	1.841835	-1.375035
H	1.225580	2.151904	-0.906374
O	-3.311180	-0.133059	-1.624853
H	-2.616347	-0.621487	-1.141173
H	-3.751600	0.382013	-0.941648
O	-1.505542	1.622849	-2.722953
H	-2.203138	1.026782	-2.373467
H	-0.775520	1.026861	-2.923820
O	0.944560	-0.550628	-2.157163
H	1.315965	0.327478	-1.912492
H	0.188412	-0.675503	-1.561787

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	1.427834
B1	F3	1.407289
B1	O5	1.444037
B1	F2	1.399213
O5	H6	0.963347
H7	O18	0.962910
H8	O16	0.962803
H9	O20	0.979536
O10	H11	0.982084
O10	H14	0.964313
O12	H15	0.975853
O12	H13	0.977239
O16	H17	0.965893
O18	H19	0.978289
O20	H21	0.977736
O22	H23	0.977395
O22	H24	0.962309
O25	H27	0.963577
O25	H26	0.981874
O28	H29	0.984315
O28	H30	0.970477

Solvation input


CPCM Dielectric	-0.12824671Eh
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	-1010.14867713	Eh
Nuclear Repulsion	1062.92595104	Eh
Electronic Energy	-2073.07462817	Eh
One Electron Energy	-3533.39587686	Eh
Two Electron Energy	1460.32124869	Eh
Potential Energy	-2014.09660627	Eh
Kinetic Energy	1003.94792915	Eh
Virial Ratio	2.00617636

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	9.24738	-11.30946	-2.06208
y	9.07515	-10.13642	-1.06128
z	-13.76501	14.27131	0.50630
μ [Debye]			6.03366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14867713	Eh
Dispersion correction	-0.01317845	Eh
Final Single Point Energy	-1010.05690281	Eh
CPCM Dielectric	-0.12824671	Eh
Nuclear Repulsion	1062.92595104	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF42_orca
B	-1.093264	-1.042899	1.145015
F	-1.928947	-1.862269	1.911583
F	-1.440033	0.305554	1.353111
F	0.238522	-1.229976	1.625707
O	-1.189069	-1.313688	-0.270336
H	-1.118152	-2.252422	-0.472740
H	1.956139	-1.936322	0.405610
H	1.185678	1.838626	1.940559
H	2.607022	1.478327	-0.680676
O	-0.472685	2.581572	-0.359503
H	-0.880303	2.283836	-1.202202
O	3.618993	0.620468	0.542760
H	3.350609	-0.276758	0.264631
H	-0.708120	1.890270	0.269202
H	3.017384	0.825313	1.283431
O	1.657151	1.180203	2.460986
H	1.172877	0.362202	2.287274
O	2.597777	-1.864118	-0.309519
H	2.074138	-1.478174	-1.040282
O	2.019223	1.841396	-1.374989
H	1.218791	2.151787	-0.907503
O	-3.300684	-0.134503	-1.632085
H	-2.607497	-0.619489	-1.141924
H	-3.745387	0.383392	-0.953185
O	-1.502253	1.627857	-2.727085
H	-2.197389	1.028710	-2.378377
H	-0.768984	1.034724	-2.925932
O	0.941473	-0.552038	-2.155608
H	1.314275	0.326241	-1.913469
H	0.185415	-0.672931	-1.560113

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	1.428186
B1	F3	1.407792
B1	O5	1.444203
B1	F2	1.399057
O5	H6	0.962922
H7	O18	0.963495
H8	O16	0.962628
H9	O20	0.979488
O10	H11	0.982314
O10	H14	0.963638
O12	H15	0.975955
O12	H13	0.976934
O16	H17	0.966345
O18	H19	0.978348
O20	H21	0.977536
O22	H23	0.977741
O22	H24	0.962747
O25	H27	0.963862
O25	H26	0.981727
O28	H29	0.984371
O28	H30	0.969976

Solvation input


CPCM Dielectric	-0.12825674Eh
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	-1010.14871939	Eh
Nuclear Repulsion	1062.94135670	Eh
Electronic Energy	-2073.09007609	Eh
One Electron Energy	-3533.41575150	Eh
Two Electron Energy	1460.32567540	Eh
Potential Energy	-2014.09609558	Eh
Kinetic Energy	1003.94737619	Eh
Virial Ratio	2.00617696

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	9.21450	-11.27598	-2.06149
y	9.07456	-10.13485	-1.06029
z	-13.84942	14.33356	0.48413
μ [Debye]			6.01946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14871939	Eh
Dispersion correction	-0.01318104	Eh
Final Single Point Energy	-1010.05689503	Eh
CPCM Dielectric	-0.12825674	Eh
Nuclear Repulsion	1062.9413567	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF42_orca
B	-1.090992	-1.042688	1.149554
F	-1.925062	-1.861839	1.918635
F	-1.437093	0.305785	1.357817
F	0.242333	-1.229993	1.626409
O	-1.190367	-1.313906	-0.265394
H	-1.117769	-2.252672	-0.468028
H	1.956078	-1.938681	0.403763
H	1.184323	1.837162	1.943958
H	2.604348	1.478181	-0.681216
O	-0.476044	2.581064	-0.360853
H	-0.885032	2.284255	-1.203064
O	3.615903	0.619656	0.540592
H	3.347871	-0.278041	0.263534
H	-0.712303	1.890538	0.268647
H	3.016502	0.824234	1.283263
O	1.657974	1.178146	2.461825
H	1.173045	0.360304	2.289515
O	2.595704	-1.866522	-0.312798
H	2.071420	-1.477076	-1.041326
O	2.016326	1.841705	-1.375063
H	1.216019	2.152057	-0.907509
O	-3.294483	-0.134253	-1.635137
H	-2.602516	-0.618051	-1.142250
H	-3.742301	0.384081	-0.958845
O	-1.499607	1.630117	-2.730953
H	-2.193561	1.028830	-2.382982
H	-0.764571	1.039217	-2.929406
O	0.939074	-0.551205	-2.156111
H	1.312503	0.326997	-1.914250
H	0.184997	-0.672536	-1.558019

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	1.428366
B1	F3	1.407671
B1	O5	1.444130
B1	F2	1.399345
O5	H6	0.963126
H7	O18	0.963218
H8	O16	0.962722
H9	O20	0.979461
O10	H11	0.982184
O10	H14	0.963802
O12	H15	0.976060
O12	H13	0.976966
O16	H17	0.966288
O18	H19	0.978415
O20	H21	0.977454
O22	H23	0.977659
O22	H24	0.962591
O25	H27	0.963755
O25	H26	0.981938
O28	H29	0.984472
O28	H30	0.970086

Solvation input


CPCM Dielectric	-0.12819391Eh
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	-1010.14873096	Eh
Nuclear Repulsion	1062.97907800	Eh
Electronic Energy	-2073.12780896	Eh
One Electron Energy	-3533.49832682	Eh
Two Electron Energy	1460.37051786	Eh
Potential Energy	-2014.09669020	Eh
Kinetic Energy	1003.94795924	Eh
Virial Ratio	2.00617639

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	9.18863	-11.25075	-2.06212
y	9.07633	-10.13193	-1.05560
z	-13.88025	14.37143	0.49118
μ [Debye]			6.01923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14873096	Eh
Dispersion correction	-0.01318111	Eh
Final Single Point Energy	-1010.05687956	Eh
CPCM Dielectric	-0.12819391	Eh
Nuclear Repulsion	1062.979078	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF42_orca
B	-1.090403	-1.042489	1.150280
F	-1.926353	-1.861086	1.918722
F	-1.435846	0.305829	1.357880
F	0.242135	-1.230728	1.628878
O	-1.188840	-1.314168	-0.264525
H	-1.116526	-2.253290	-0.466507
H	1.955839	-1.939664	0.402841
H	1.183694	1.836879	1.944545
H	2.604216	1.479060	-0.680752
O	-0.477945	2.580806	-0.360710
H	-0.884891	2.284315	-1.203939
O	3.615570	0.619546	0.540306
H	3.347948	-0.277796	0.261451
H	-0.712369	1.888422	0.267849
H	3.015454	0.823200	1.282570
O	1.656711	1.178534	2.463926
H	1.173027	0.360183	2.291364
O	2.595278	-1.866248	-0.313329
H	2.070305	-1.479333	-1.042628
O	2.015877	1.842162	-1.374604
H	1.215542	2.153178	-0.907437
O	-3.292810	-0.133283	-1.633790
H	-2.600792	-0.618009	-1.142130
H	-3.740382	0.384927	-0.957646
O	-1.498462	1.629667	-2.732908
H	-2.192807	1.029380	-2.383655
H	-0.764381	1.038251	-2.932449
O	0.938843	-0.550313	-2.155993
H	1.311631	0.328190	-1.914121
H	0.183457	-0.671257	-1.559183

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	1.428337
B1	F3	1.407263
B1	O5	1.444013
B1	F2	1.399792
O5	H6	0.963315
H7	O18	0.962898
H8	O16	0.962767
H9	O20	0.979498
O10	H11	0.982114
O10	H14	0.964073
O12	H15	0.975997
O12	H13	0.977039
O16	H17	0.966140
O18	H19	0.978354
O20	H21	0.977503
O22	H23	0.977537
O22	H24	0.962306
O25	H27	0.963569
O25	H26	0.982058
O28	H29	0.984500
O28	H30	0.970267

Solvation input


CPCM Dielectric	-0.12817046Eh
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	-1010.14873496	Eh
Nuclear Repulsion	1062.97518444	Eh
Electronic Energy	-2073.12391940	Eh
One Electron Energy	-3533.49306737	Eh
Two Electron Energy	1460.36914797	Eh
Potential Energy	-2014.09646566	Eh
Kinetic Energy	1003.94773070	Eh
Virial Ratio	2.00617662

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	9.18845	-11.24714	-2.05868
y	9.07239	-10.13266	-1.06027
z	-13.89329	14.37497	0.48168
μ [Debye]			6.01197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14873496	Eh
Dispersion correction	-0.01318087	Eh
Final Single Point Energy	-1010.05690153	Eh
CPCM Dielectric	-0.12817046	Eh
Nuclear Repulsion	1062.97518444	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF42_orca
B	-1.088583	-1.042519	1.154131
F	-1.923950	-1.860670	1.924022
F	-1.433717	0.305700	1.361516
F	0.244230	-1.230686	1.631988
O	-1.188112	-1.314854	-0.260341
H	-1.114575	-2.253900	-0.462154
H	1.954268	-1.942498	0.399594
H	1.182619	1.835897	1.948123
H	2.602215	1.479538	-0.681026
O	-0.481572	2.580413	-0.361000
H	-0.885374	2.285138	-1.206212
O	3.613079	0.618574	0.538440
H	3.345630	-0.278962	0.260178
H	-0.717134	1.886690	0.265734
H	3.013643	0.822442	1.281116
O	1.657264	1.177586	2.466048
H	1.173478	0.359077	2.294577
O	2.593815	-1.868036	-0.316342
H	2.069121	-1.479922	-1.045224
O	2.013413	1.842993	-1.374405
H	1.212828	2.152913	-0.906934
O	-3.286972	-0.133120	-1.635228
H	-2.596523	-0.616541	-1.139892
H	-3.737339	0.386862	-0.962300
O	-1.496784	1.631174	-2.736922
H	-2.189522	1.028713	-2.388119
H	-0.760833	1.042023	-2.936390
O	0.936977	-0.549133	-2.155679
H	1.309772	0.329475	-1.913932
H	0.181365	-0.669515	-1.559090

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	1.428336
B1	F3	1.407061
B1	O5	1.443885
B1	F2	1.399979
O5	H6	0.963298
H7	O18	0.962876
H8	O16	0.962760
H9	O20	0.979572
O10	H11	0.982154
O10	H14	0.964125
O12	H15	0.975937
O12	H13	0.977000
O16	H17	0.966131
O18	H19	0.978369
O20	H21	0.977505
O22	H23	0.977637
O22	H24	0.962312
O25	H27	0.963592
O25	H26	0.982094
O28	H29	0.984566
O28	H30	0.970237

Solvation input


CPCM Dielectric	-0.12814470Eh
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	-1010.14870358	Eh
Nuclear Repulsion	1062.96645049	Eh
Electronic Energy	-2073.11515408	Eh
One Electron Energy	-3533.47839175	Eh
Two Electron Energy	1460.36323767	Eh
Potential Energy	-2014.09603617	Eh
Kinetic Energy	1003.94733259	Eh
Virial Ratio	2.00617699

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	9.17094	-11.22878	-2.05784
y	9.07344	-10.13207	-1.05863
z	-13.92961	14.40605	0.47644
μ [Debye]			6.00554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14870358	Eh
Dispersion correction	-0.01318022	Eh
Final Single Point Energy	-1010.05686889	Eh
CPCM Dielectric	-0.1281447	Eh
Nuclear Repulsion	1062.96645049	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF42_orca
B	-1.088194	-1.042807	1.154729
F	-1.922261	-1.861595	1.925067
F	-1.433499	0.305418	1.362756
F	0.245112	-1.230835	1.631147
O	-1.188486	-1.314934	-0.259750
H	-1.114366	-2.253684	-0.461886
H	1.954497	-1.942996	0.399543
H	1.183143	1.836178	1.949117
H	2.601120	1.478700	-0.680444
O	-0.481253	2.579832	-0.362757
H	-0.886743	2.283550	-1.206731
O	3.612136	0.618288	0.538738
H	3.344407	-0.278919	0.259866
H	-0.717435	1.887952	0.265365
H	3.013283	0.821395	1.282013
O	1.657152	1.177842	2.467450
H	1.173521	0.359324	2.295008
O	2.593407	-1.867874	-0.317326
H	2.067640	-1.479407	-1.045245
O	2.013739	1.843312	-1.374420
H	1.212932	2.153439	-0.907568
O	-3.286502	-0.132509	-1.635578
H	-2.595458	-0.615909	-1.141013
H	-3.736065	0.387086	-0.961616
O	-1.496975	1.631207	-2.739062
H	-2.189352	1.029613	-2.388400
H	-0.760685	1.041529	-2.936331
O	0.936074	-0.548352	-2.156336
H	1.309836	0.329645	-1.913815
H	0.182003	-0.669639	-1.558244

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	1.428297
B1	F3	1.407203
B1	O5	1.443905
B1	F2	1.399822
O5	H6	0.963122
H7	O18	0.963198
H8	O16	0.962684
H9	O20	0.979572
O10	H11	0.982088
O10	H14	0.963855
O12	H15	0.975877
O12	H13	0.976949
O16	H17	0.966233
O18	H19	0.978368
O20	H21	0.977457
O22	H23	0.977656
O22	H24	0.962450
O25	H27	0.963721
O25	H26	0.981970
O28	H29	0.984578
O28	H30	0.970076

Solvation input


CPCM Dielectric	-0.12822568Eh
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	-1010.14871634	Eh
Nuclear Repulsion	1062.93665776	Eh
Electronic Energy	-2073.08537411	Eh
One Electron Energy	-3533.41090680	Eh
Two Electron Energy	1460.32553269	Eh
Potential Energy	-2014.09667667	Eh
Kinetic Energy	1003.94796033	Eh
Virial Ratio	2.00617637

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	9.16529	-11.22177	-2.05648
y	9.07582	-10.13554	-1.05971
z	-13.92876	14.41283	0.48407
μ [Debye]			6.00770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14871634	Eh
Dispersion correction	-0.01318029	Eh
Final Single Point Energy	-1010.05688844	Eh
CPCM Dielectric	-0.12822568	Eh
Nuclear Repulsion	1062.93665776	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF42_orca
B	-1.088194	-1.042807	1.154729
F	-1.922261	-1.861595	1.925067
F	-1.433499	0.305418	1.362756
F	0.245112	-1.230835	1.631147
O	-1.188486	-1.314934	-0.259750
H	-1.114366	-2.253684	-0.461886
H	1.954497	-1.942996	0.399543
H	1.183143	1.836178	1.949117
H	2.601120	1.478700	-0.680444
O	-0.481253	2.579832	-0.362757
H	-0.886743	2.283550	-1.206731
O	3.612136	0.618288	0.538738
H	3.344407	-0.278919	0.259866
H	-0.717435	1.887952	0.265365
H	3.013283	0.821395	1.282013
O	1.657152	1.177842	2.467450
H	1.173521	0.359324	2.295008
O	2.593407	-1.867874	-0.317326
H	2.067640	-1.479407	-1.045245
O	2.013739	1.843312	-1.374420
H	1.212932	2.153439	-0.907568
O	-3.286502	-0.132509	-1.635578
H	-2.595458	-0.615909	-1.141013
H	-3.736065	0.387086	-0.961616
O	-1.496975	1.631207	-2.739062
H	-2.189352	1.029613	-2.388400
H	-0.760685	1.041529	-2.936331
O	0.936074	-0.548352	-2.156336
H	1.309836	0.329645	-1.913815
H	0.182003	-0.669639	-1.558244

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	1.428297
B1	F3	1.407203
B1	O5	1.443905
B1	F2	1.399822
O5	H6	0.963122
H7	O18	0.963198
H8	O16	0.962684
H9	O20	0.979572
O10	H11	0.982088
O10	H14	0.963855
O12	H15	0.975877
O12	H13	0.976949
O16	H17	0.966233
O18	H19	0.978368
O20	H21	0.977457
O22	H23	0.977656
O22	H24	0.962450
O25	H27	0.963721
O25	H26	0.981970
O28	H29	0.984578
O28	H30	0.970076

Solvation input


CPCM Dielectric	-0.12821374Eh
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	-1010.14871511	Eh
Nuclear Repulsion	1062.93665776	Eh
Electronic Energy	-2073.08537288	Eh
One Electron Energy	-3533.41120477	Eh
Two Electron Energy	1460.32583189	Eh
Potential Energy	-2014.09673911	Eh
Kinetic Energy	1003.94802399	Eh
Virial Ratio	2.00617631

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	9.16529	-11.22154	-2.05625
y	9.07582	-10.13555	-1.05973
z	-13.92876	14.41269	0.48393
μ [Debye]			6.00713

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14871511	Eh
Dispersion correction	-0.01318029	Eh
Final Single Point Energy	-1010.05688721	Eh
CPCM Dielectric	-0.12821374	Eh
Nuclear Repulsion	1062.93665776	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/acidity/water CONF42_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497829
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 )
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