/9H2O/9Agua-BF3/acidity/water CONF137

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF137_orca
B	-1.894601	0.351205	-0.069546
F	-2.191368	0.167803	-1.443767
F	-1.897085	1.743603	0.181610
F	-2.904800	-0.254465	0.686909
O	-0.633738	-0.257323	0.288093
H	0.086615	0.049117	-0.272590
H	2.015755	0.893945	1.779476
H	-0.901119	-1.001861	3.470800
H	0.166324	2.459957	-0.374906
O	1.191253	-2.658634	-0.794884
H	1.929879	-2.026456	-0.693717
O	1.714046	0.743734	-2.549600
H	1.020666	0.086673	-2.751192
H	0.536661	-2.344417	-0.158851
H	2.317794	0.260903	-1.954675
O	-1.698955	-1.531768	3.610466
H	-2.225436	-1.343395	2.830035
O	2.652542	1.276645	1.151132
H	2.099412	1.817747	0.548936
O	1.061674	2.629742	-0.686865
H	1.205968	1.972796	-1.405108
O	0.492560	0.195086	2.727581
H	0.050607	0.045539	1.861991
H	0.124861	1.028264	3.040064
O	-0.108369	-1.352167	-2.947077
H	0.327272	-1.876870	-2.247484
H	-0.866589	-0.953637	-2.507127
O	3.146064	-0.684305	-0.603084
H	3.024148	0.003094	0.099285
H	4.092828	-0.804089	-0.706207

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	1.399844
B1	F3	1.414870
B1	F2	1.417812
B1	O5	1.444987
O5	H6	0.962902
H7	O18	0.973023
H8	O16	0.967910
H9	O20	0.963222
O10	H11	0.977472
O10	H14	0.965278
O12	H15	0.975486
O12	H13	0.976291
O16	H17	0.960072
O18	H19	0.980502
O20	H21	0.984008
O22	H23	0.983327
O22	H24	0.962826
O25	H26	0.976999
O25	H27	0.962954
O28	H29	0.990305
O28	H30	0.959867

Solvation input


CPCM Dielectric	-0.13431391Eh
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	-1010.14404813	Eh
Nuclear Repulsion	1051.05715201	Eh
Electronic Energy	-2061.20120014	Eh
One Electron Energy	-3509.85739647	Eh
Two Electron Energy	1448.65619633	Eh
Potential Energy	-2014.09076436	Eh
Kinetic Energy	1003.94671623	Eh
Virial Ratio	2.00617297

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	22.82586	-20.54289	2.28298
y	-3.85095	4.32642	0.47548
z	1.55027	-1.02068	0.52958
μ [Debye]			6.07831

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14404813	Eh
Dispersion correction	-0.01304984	Eh
Final Single Point Energy	-1010.05515062	Eh
CPCM Dielectric	-0.13431391	Eh
Nuclear Repulsion	1051.05715201	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF137_orca
B	-1.894093	0.351424	-0.068750
F	-2.192738	0.167872	-1.442589
F	-1.897397	1.743550	0.182271
F	-2.903149	-0.254930	0.689249
O	-0.632523	-0.256661	0.287912
H	0.087486	0.049559	-0.273941
H	2.014538	0.894707	1.778083
H	-0.901982	-1.002737	3.470692
H	0.165359	2.459095	-0.376800
O	1.193836	-2.658797	-0.799946
H	1.930172	-2.024547	-0.700108
O	1.715572	0.744927	-2.550681
H	1.021609	0.086634	-2.750756
H	0.541714	-2.350329	-0.161362
H	2.319962	0.261541	-1.956805
O	-1.703483	-1.526358	3.615152
H	-2.229061	-1.343590	2.831727
O	2.652099	1.276921	1.150674
H	2.098643	1.817611	0.547956
O	1.060694	2.630299	-0.686923
H	1.207342	1.970757	-1.401993
O	0.493160	0.195250	2.729458
H	0.052232	0.044145	1.863394
H	0.124282	1.028843	3.040200
O	-0.107843	-1.351196	-2.946670
H	0.325543	-1.876158	-2.245651
H	-0.869820	-0.955037	-2.508015
O	3.145885	-0.682273	-0.605297
H	3.022045	0.002390	0.099567
H	4.094793	-0.806453	-0.700368

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	1.400151
B1	F3	1.414580
B1	F2	1.417855
B1	O5	1.445176
O5	H6	0.963256
H7	O18	0.972735
H8	O16	0.968221
H9	O20	0.962866
O10	H11	0.976950
O10	H14	0.963434
O12	H15	0.975519
O12	H13	0.977223
O16	H17	0.960932
O18	H19	0.980779
O20	H21	0.983782
O22	H23	0.983523
O22	H24	0.963073
O25	H26	0.977157
O25	H27	0.964349
O28	H29	0.990421
O28	H30	0.961710

Solvation input


CPCM Dielectric	-0.13440897Eh
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	-1010.14407920	Eh
Nuclear Repulsion	1050.91716032	Eh
Electronic Energy	-2061.06123952	Eh
One Electron Energy	-3509.57657588	Eh
Two Electron Energy	1448.51533636	Eh
Potential Energy	-2014.08290136	Eh
Kinetic Energy	1003.93882215	Eh
Virial Ratio	2.00618091

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	22.82427	-20.53921	2.28506
y	-3.86954	4.31762	0.44808
z	1.54020	-1.01121	0.52899
μ [Debye]			6.06957

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.1440792	Eh
Dispersion correction	-0.01304733	Eh
Final Single Point Energy	-1010.05519428	Eh
CPCM Dielectric	-0.13440897	Eh
Nuclear Repulsion	1050.91716032	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF137_orca
B	-1.892799	0.351556	-0.067180
F	-2.193787	0.167649	-1.440522
F	-1.896799	1.743277	0.183516
F	-2.900550	-0.255519	0.692953
O	-0.630589	-0.256394	0.288014
H	0.089004	0.049099	-0.275277
H	2.012954	0.895210	1.777276
H	-0.912599	-0.990644	3.480595
H	0.163334	2.455910	-0.380299
O	1.198502	-2.659833	-0.810812
H	1.933090	-2.024624	-0.708741
O	1.717260	0.745165	-2.551733
H	1.022997	0.085201	-2.749977
H	0.548440	-2.360346	-0.168090
H	2.322223	0.261465	-1.958383
O	-1.703631	-1.533478	3.612860
H	-2.239320	-1.334747	2.839414
O	2.650625	1.277067	1.150135
H	2.095821	1.817627	0.548128
O	1.059547	2.629160	-0.686086
H	1.207821	1.972606	-1.403292
O	0.493317	0.193491	2.732123
H	0.053868	0.043970	1.864992
H	0.125132	1.027929	3.042149
O	-0.109215	-1.349489	-2.946646
H	0.326497	-1.874095	-2.246199
H	-0.871910	-0.955589	-2.504844
O	3.146230	-0.681524	-0.606033
H	3.022703	0.005347	0.096919
H	4.096707	-0.808995	-0.695316

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	1.400680
B1	F3	1.414126
B1	F2	1.417915
B1	O5	1.445317
O5	H6	0.963554
H7	O18	0.972494
H8	O16	0.968449
H9	O20	0.962662
O10	H11	0.976488
O10	H14	0.961959
O12	H15	0.975710
O12	H13	0.978189
O16	H17	0.961600
O18	H19	0.981033
O20	H21	0.983582
O22	H23	0.983559
O22	H24	0.963308
O25	H26	0.977590
O25	H27	0.965427
O28	H30	0.963134
O28	H29	0.990551

Solvation input


CPCM Dielectric	-0.13456670Eh
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	-1010.14410317	Eh
Nuclear Repulsion	1050.81116150	Eh
Electronic Energy	-2060.95526467	Eh
One Electron Energy	-3509.38871551	Eh
Two Electron Energy	1448.43345084	Eh
Potential Energy	-2014.08027076	Eh
Kinetic Energy	1003.93616760	Eh
Virial Ratio	2.00618360

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	22.80714	-20.53385	2.27329
y	-3.85287	4.32195	0.46908
z	1.53735	-0.98751	0.54985
μ [Debye]			6.06326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14410317	Eh
Dispersion correction	-0.01304201	Eh
Final Single Point Energy	-1010.05520828	Eh
CPCM Dielectric	-0.1345667	Eh
Nuclear Repulsion	1050.8111615	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF137_orca
B	-1.891961	0.351463	-0.066145
F	-2.193777	0.167006	-1.439249
F	-1.895812	1.743172	0.184021
F	-2.899367	-0.255348	0.694931
O	-0.629733	-0.256620	0.288559
H	0.089651	0.048148	-0.275249
H	2.012977	0.895480	1.777346
H	-0.913030	-0.993426	3.479718
H	0.162440	2.455143	-0.381189
O	1.200929	-2.660221	-0.816678
H	1.934789	-2.024471	-0.711915
O	1.717562	0.745236	-2.552684
H	1.023060	0.085257	-2.749740
H	0.551412	-2.366491	-0.170134
H	2.322941	0.261771	-1.959485
O	-1.709322	-1.526629	3.617503
H	-2.241779	-1.333320	2.840876
O	2.649979	1.277305	1.149425
H	2.094327	1.817712	0.548000
O	1.058943	2.628840	-0.686219
H	1.207584	1.972963	-1.403988
O	0.493005	0.193503	2.733464
H	0.053707	0.042873	1.866522
H	0.124726	1.028313	3.042223
O	-0.109698	-1.347938	-2.946599
H	0.326932	-1.873470	-2.247192
H	-0.871773	-0.954971	-2.503444
O	3.146893	-0.680943	-0.606824
H	3.022067	0.005317	0.096587
H	4.097209	-0.809211	-0.692816

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	1.400829
B1	F3	1.414020
B1	F2	1.417932
B1	O5	1.445268
O5	H6	0.963471
H7	O18	0.972546
H8	O16	0.968179
H9	O20	0.962773
O10	H11	0.976578
O10	H14	0.962377
O12	H15	0.975760
O12	H13	0.978129
O16	H17	0.961264
O18	H19	0.981071
O20	H21	0.983596
O22	H23	0.983494
O22	H24	0.963260
O25	H26	0.977752
O25	H27	0.965178
O28	H30	0.962781
O28	H29	0.990617

Solvation input


CPCM Dielectric	-0.13447084Eh
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	-1010.14410132	Eh
Nuclear Repulsion	1050.75743387	Eh
Electronic Energy	-2060.90153518	Eh
One Electron Energy	-3509.28023891	Eh
Two Electron Energy	1448.37870373	Eh
Potential Energy	-2014.08038391	Eh
Kinetic Energy	1003.93628259	Eh
Virial Ratio	2.00618348

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	22.80515	-20.52471	2.28044
y	-3.86563	4.31351	0.44787
z	1.52759	-0.97819	0.54940
μ [Debye]			6.06997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14410132	Eh
Dispersion correction	-0.01303996	Eh
Final Single Point Energy	-1010.05520721	Eh
CPCM Dielectric	-0.13447084	Eh
Nuclear Repulsion	1050.75743387	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF137_orca
B	-1.890973	0.351069	-0.064841
F	-2.192986	0.166507	-1.437901
F	-1.894483	1.742868	0.185167
F	-2.898518	-0.255253	0.696422
O	-0.629017	-0.257311	0.289677
H	0.090310	0.046913	-0.274149
H	2.012710	0.895779	1.776652
H	-0.915728	-0.991823	3.480511
H	0.162081	2.456201	-0.380640
O	1.203611	-2.662320	-0.819751
H	1.936790	-2.025068	-0.716492
O	1.717569	0.745605	-2.554001
H	1.023030	0.086256	-2.750999
H	0.553836	-2.368887	-0.172302
H	2.323185	0.262244	-1.961084
O	-1.710165	-1.527973	3.616753
H	-2.245794	-1.328698	2.844176
O	2.649500	1.277733	1.148411
H	2.094011	1.817771	0.546460
O	1.058153	2.629451	-0.687681
H	1.206946	1.970130	-1.402338
O	0.492361	0.194222	2.735002
H	0.053170	0.041413	1.868461
H	0.124021	1.029555	3.041850
O	-0.108325	-1.346685	-2.945812
H	0.325986	-1.873675	-2.245997
H	-0.870978	-0.953823	-2.504824
O	3.147367	-0.680300	-0.607935
H	3.020116	0.002986	0.098016
H	4.097093	-0.808449	-0.691197

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	1.400819
B1	F3	1.414079
B1	F2	1.417945
B1	O5	1.445110
O5	H6	0.963267
H7	O18	0.972665
H8	O16	0.968064
H9	O20	0.962930
O10	H11	0.976885
O10	H14	0.963068
O12	H15	0.975684
O12	H13	0.977719
O16	H17	0.960981
O18	H19	0.981098
O20	H21	0.983656
O22	H23	0.983429
O22	H24	0.963126
O25	H26	0.977796
O25	H27	0.964599
O28	H30	0.961943
O28	H29	0.990676

Solvation input


CPCM Dielectric	-0.13456205Eh
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	-1010.14413508	Eh
Nuclear Repulsion	1050.72300124	Eh
Electronic Energy	-2060.86713632	Eh
One Electron Energy	-3509.20769697	Eh
Two Electron Energy	1448.34056065	Eh
Potential Energy	-2014.08313905	Eh
Kinetic Energy	1003.93900397	Eh
Virial Ratio	2.00618078

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	22.79013	-20.51915	2.27097
y	-3.86255	4.31078	0.44823
z	1.52253	-0.96493	0.55760
μ [Debye]			6.05201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14413508	Eh
Dispersion correction	-0.01303862	Eh
Final Single Point Energy	-1010.0552605	Eh
CPCM Dielectric	-0.13456205	Eh
Nuclear Repulsion	1050.72300124	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF137_orca
B	-1.889876	0.350393	-0.063233
F	-2.192277	0.166333	-1.436273
F	-1.892925	1.742227	0.187154
F	-2.897576	-0.255575	0.698059
O	-0.628193	-0.258528	0.290806
H	0.091195	0.045538	-0.272888
H	2.011543	0.894873	1.776005
H	-0.919751	-0.988880	3.483210
H	0.160288	2.454227	-0.382261
O	1.205650	-2.664018	-0.823456
H	1.938943	-2.026863	-0.719087
O	1.717210	0.745932	-2.554628
H	1.022831	0.086820	-2.752211
H	0.555753	-2.371109	-0.175768
H	2.322995	0.262756	-1.961894
O	-1.715534	-1.522863	3.620106
H	-2.246893	-1.329486	2.843346
O	2.648568	1.277487	1.148462
H	2.093769	1.817565	0.545934
O	1.057057	2.628395	-0.686895
H	1.207310	1.972367	-1.404347
O	0.491232	0.193447	2.736538
H	0.053683	0.043441	1.868767
H	0.124085	1.028914	3.044330
O	-0.108474	-1.345889	-2.946020
H	0.328907	-1.871947	-2.247331
H	-0.870175	-0.953464	-2.503471
O	3.147271	-0.680940	-0.607171
H	3.021909	0.005369	0.096044
H	4.096356	-0.810083	-0.692229

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	1.400793
B1	F3	1.414180
B1	F2	1.417943
B1	O5	1.444982
O5	H6	0.963185
H7	O18	0.972628
H8	O16	0.968065
H9	O20	0.962980
O10	H11	0.977025
O10	H14	0.963152
O12	H15	0.975586
O12	H13	0.977563
O16	H17	0.960777
O18	H19	0.981084
O20	H21	0.983710
O22	H23	0.983350
O22	H24	0.963088
O25	H26	0.977858
O25	H27	0.964383
O28	H30	0.961600
O28	H29	0.990579

Solvation input


CPCM Dielectric	-0.13448872Eh
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	-1010.14413993	Eh
Nuclear Repulsion	1050.70902964	Eh
Electronic Energy	-2060.85316958	Eh
One Electron Energy	-3509.17945874	Eh
Two Electron Energy	1448.32628916	Eh
Potential Energy	-2014.08474512	Eh
Kinetic Energy	1003.94060518	Eh
Virial Ratio	2.00617919

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	22.78947	-20.50667	2.28279
y	-3.85884	4.30639	0.44755
z	1.49859	-0.95658	0.54201
μ [Debye]			6.07123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14413993	Eh
Dispersion correction	-0.01303717	Eh
Final Single Point Energy	-1010.05525484	Eh
CPCM Dielectric	-0.13448872	Eh
Nuclear Repulsion	1050.70902964	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF137_orca
B	-1.887164	0.348897	-0.059702
F	-2.191207	0.164575	-1.432369
F	-1.889923	1.740837	0.190212
F	-2.894457	-0.256456	0.702925
O	-0.625610	-0.260453	0.293386
H	0.093729	0.042673	-0.270906
H	2.011471	0.896132	1.776705
H	-0.926488	-0.986202	3.486284
H	0.158315	2.452382	-0.383816
O	1.212084	-2.665821	-0.836859
H	1.943791	-2.027809	-0.726567
O	1.717854	0.747527	-2.557561
H	1.023277	0.087673	-2.753000
H	0.564014	-2.383942	-0.182478
H	2.325252	0.265476	-1.965707
O	-1.725073	-1.515372	3.625656
H	-2.257977	-1.318804	2.850542
O	2.646362	1.276957	1.146148
H	2.089957	1.817152	0.545133
O	1.055111	2.627248	-0.687950
H	1.205487	1.972849	-1.406775
O	0.490976	0.193438	2.740324
H	0.053585	0.040126	1.873101
H	0.122062	1.028975	3.045924
O	-0.108409	-1.342200	-2.946912
H	0.331743	-1.870028	-2.250996
H	-0.869587	-0.951861	-2.501337
O	3.148114	-0.680274	-0.609835
H	3.019879	0.005021	0.093852
H	4.097720	-0.812293	-0.687879

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	1.400961
B1	F3	1.414200
B1	F2	1.417967
B1	O5	1.444817
O5	H6	0.963203
H7	O18	0.972480
H8	O16	0.968082
H9	O20	0.962974
O10	H11	0.977046
O10	H14	0.963154
O12	H15	0.975498
O12	H13	0.977773
O16	H17	0.960951
O18	H19	0.981130
O20	H21	0.983646
O22	H23	0.983306
O22	H24	0.963126
O25	H26	0.978077
O25	H27	0.964517
O28	H30	0.961910
O28	H29	0.990580

Solvation input


CPCM Dielectric	-0.13443776Eh
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	-1010.14416502	Eh
Nuclear Repulsion	1050.60434423	Eh
Electronic Energy	-2060.74850925	Eh
One Electron Energy	-3508.98409963	Eh
Two Electron Energy	1448.23559038	Eh
Potential Energy	-2014.08278315	Eh
Kinetic Energy	1003.93861813	Eh
Virial Ratio	2.00618120

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	22.76882	-20.48503	2.28379
y	-3.85804	4.28810	0.43005
z	1.47674	-0.92280	0.55393
μ [Debye]			6.07245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14416502	Eh
Dispersion correction	-0.01303135	Eh
Final Single Point Energy	-1010.05528061	Eh
CPCM Dielectric	-0.13443776	Eh
Nuclear Repulsion	1050.60434423	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF137_orca
B	-1.883840	0.346190	-0.055471
F	-2.189215	0.162064	-1.427889
F	-1.884605	1.738409	0.194000
F	-2.891643	-0.257319	0.708062
O	-0.623140	-0.264842	0.296844
H	0.096619	0.037236	-0.267524
H	2.009587	0.895630	1.775232
H	-0.935429	-0.981913	3.492550
H	0.156155	2.451555	-0.383333
O	1.220310	-2.669893	-0.847603
H	1.949325	-2.028485	-0.738243
O	1.718807	0.750526	-2.561121
H	1.024228	0.090588	-2.757034
H	0.573215	-2.392865	-0.190597
H	2.326669	0.268167	-1.970296
O	-1.739598	-1.501904	3.634298
H	-2.267479	-1.308578	2.854942
O	2.643485	1.276731	1.144029
H	2.086337	1.815889	0.542648
O	1.051864	2.627003	-0.690316
H	1.202280	1.969487	-1.406219
O	0.489560	0.190923	2.745125
H	0.054358	0.037165	1.876882
H	0.122310	1.028277	3.047803
O	-0.105915	-1.338002	-2.947245
H	0.332262	-1.869598	-2.252772
H	-0.867250	-0.947883	-2.501708
O	3.149260	-0.679574	-0.612567
H	3.017163	0.002618	0.093498
H	4.099220	-0.811203	-0.686490

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	1.401026
B1	F3	1.414394
B1	F2	1.417987
B1	O5	1.444594
O5	H6	0.963232
H7	O18	0.972359
H8	O16	0.968076
H9	O20	0.962972
O10	H11	0.977152
O10	H14	0.962878
O12	H15	0.975316
O12	H13	0.977926
O16	H17	0.960952
O18	H19	0.981206
O20	H21	0.983600
O22	H23	0.983305
O22	H24	0.963145
O25	H26	0.978206
O25	H27	0.964535
O28	H30	0.961881
O28	H29	0.990638

Solvation input


CPCM Dielectric	-0.13453561Eh
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	-1010.14416396	Eh
Nuclear Repulsion	1050.46745957	Eh
Electronic Energy	-2060.61162353	Eh
One Electron Energy	-3508.69936033	Eh
Two Electron Energy	1448.08773680	Eh
Potential Energy	-2014.08282977	Eh
Kinetic Energy	1003.93866581	Eh
Virial Ratio	2.00618115

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	22.74437	-20.45570	2.28867
y	-3.85279	4.26195	0.40916
z	1.43768	-0.89120	0.54648
μ [Debye]			6.07061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14416396	Eh
Dispersion correction	-0.01302753	Eh
Final Single Point Energy	-1010.05528431	Eh
CPCM Dielectric	-0.13453561	Eh
Nuclear Repulsion	1050.46745957	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF137_orca
B	-1.883840	0.346190	-0.055471
F	-2.189215	0.162064	-1.427889
F	-1.884605	1.738409	0.194000
F	-2.891643	-0.257319	0.708062
O	-0.623140	-0.264842	0.296844
H	0.096619	0.037236	-0.267524
H	2.009587	0.895630	1.775232
H	-0.935429	-0.981913	3.492550
H	0.156155	2.451555	-0.383333
O	1.220310	-2.669893	-0.847603
H	1.949325	-2.028485	-0.738243
O	1.718807	0.750526	-2.561121
H	1.024228	0.090588	-2.757034
H	0.573215	-2.392865	-0.190597
H	2.326669	0.268167	-1.970296
O	-1.739598	-1.501904	3.634298
H	-2.267479	-1.308578	2.854942
O	2.643485	1.276731	1.144029
H	2.086337	1.815889	0.542648
O	1.051864	2.627003	-0.690316
H	1.202280	1.969487	-1.406219
O	0.489560	0.190923	2.745125
H	0.054358	0.037165	1.876882
H	0.122310	1.028277	3.047803
O	-0.105915	-1.338002	-2.947245
H	0.332262	-1.869598	-2.252772
H	-0.867250	-0.947883	-2.501708
O	3.149260	-0.679574	-0.612567
H	3.017163	0.002618	0.093498
H	4.099220	-0.811203	-0.686490

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	1.401026
B1	F3	1.414394
B1	F2	1.417987
B1	O5	1.444594
O5	H6	0.963232
H7	O18	0.972359
H8	O16	0.968076
H9	O20	0.962972
O10	H11	0.977152
O10	H14	0.962878
O12	H15	0.975316
O12	H13	0.977926
O16	H17	0.960952
O18	H19	0.981206
O20	H21	0.983600
O22	H23	0.983305
O22	H24	0.963145
O25	H26	0.978206
O25	H27	0.964535
O28	H30	0.961881
O28	H29	0.990638

Solvation input


CPCM Dielectric	-0.13453415Eh
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	-1010.14419464	Eh
Nuclear Repulsion	1050.46745957	Eh
Electronic Energy	-2060.61165421	Eh
One Electron Energy	-3508.69937471	Eh
Two Electron Energy	1448.08772050	Eh
Potential Energy	-2014.08289790	Eh
Kinetic Energy	1003.93870326	Eh
Virial Ratio	2.00618115

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	22.74437	-20.45586	2.28851
y	-3.85279	4.26201	0.40922
z	1.43768	-0.89132	0.54636
μ [Debye]			6.07019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14419464	Eh
Dispersion correction	-0.01302753	Eh
Final Single Point Energy	-1010.05531499	Eh
CPCM Dielectric	-0.13453415	Eh
Nuclear Repulsion	1050.46745957	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/acidity/water CONF137_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497784
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