/9H2O/9Agua-BF3/acidity/water CONF1

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF1_orca
B	-1.137302	-1.768494	0.076008
F	-2.380832	-1.111300	0.146797
F	-0.371134	-1.406582	1.207710
F	-1.372893	-3.151381	0.113538
O	-0.384413	-1.377050	-1.102900
H	-0.812856	-1.652851	-1.919564
H	2.127981	1.735141	1.398985
H	0.118499	1.650370	0.355166
H	2.637728	-0.393537	-1.500376
O	-0.077131	1.400792	-1.355873
H	-0.990799	1.748574	-1.468512
O	2.800270	1.415475	-1.507814
H	2.963382	1.503155	-0.545227
H	-0.181762	0.429636	-1.325277
H	1.850486	1.588003	-1.594562
O	0.148857	1.708444	1.340075
H	0.107666	0.785410	1.616952
O	3.059221	1.497711	1.262969
H	3.055506	0.522307	1.357351
O	2.480032	-1.351992	-1.371539
H	1.511695	-1.429099	-1.333194
O	-2.642283	2.097999	1.353325
H	-2.948789	1.192956	1.472904
H	-1.671249	2.029191	1.437727
O	-2.687046	2.209074	-1.394841
H	-2.739954	2.221264	-0.414369
H	-3.094220	1.372750	-1.638795
O	2.831370	-1.272055	1.340718
H	2.769136	-1.364433	0.363422
H	1.914320	-1.333210	1.627172

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	1.403313
B1	F3	1.413769
B1	F2	1.408290
B1	O5	1.452548
O5	H6	0.962585
H7	O18	0.970609
H8	O16	0.987087
H9	O20	0.979848
O10	H11	0.984088
O10	H14	0.977255
O12	H15	0.969217
O12	H13	0.980238
O16	H17	0.964546
O18	H19	0.979967
O20	H21	0.972159
O22	H23	0.962989
O22	H24	0.977121
O25	H27	0.961635
O25	H26	0.981974
O28	H29	0.983623
O28	H30	0.962692

Solvation input


CPCM Dielectric	-0.12521510Eh
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	-1010.15288092	Eh
Nuclear Repulsion	1057.14628587	Eh
Electronic Energy	-2067.29916679	Eh
One Electron Energy	-3522.28887545	Eh
Two Electron Energy	1454.98970866	Eh
Potential Energy	-2014.07977498	Eh
Kinetic Energy	1003.92689406	Eh
Virial Ratio	2.00620163

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.72621	-13.38963	-2.66342
y	17.44895	-17.48486	-0.03591
z	-3.61657	3.07145	-0.54513
μ [Debye]			6.91082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.15288092	Eh
Dispersion correction	-0.01319238	Eh
Final Single Point Energy	-1010.05903509	Eh
CPCM Dielectric	-0.1252151	Eh
Nuclear Repulsion	1057.14628587	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF1_orca
B	-1.138891	-1.769212	0.076863
F	-2.383054	-1.113322	0.147230
F	-0.373779	-1.407213	1.209386
F	-1.373322	-3.152425	0.113519
O	-0.385687	-1.377026	-1.101343
H	-0.813281	-1.653839	-1.918465
H	2.127025	1.733908	1.397613
H	0.124067	1.646097	0.355191
H	2.636640	-0.391483	-1.501867
O	-0.076006	1.400014	-1.356177
H	-0.989142	1.748218	-1.469058
O	2.800919	1.418038	-1.508808
H	2.964074	1.504546	-0.546237
H	-0.181748	0.429168	-1.324566
H	1.850533	1.587300	-1.594536
O	0.147409	1.708122	1.340143
H	0.107980	0.785832	1.620108
O	3.059138	1.498907	1.263556
H	3.056880	0.523122	1.354173
O	2.480921	-1.350100	-1.371614
H	1.512664	-1.428668	-1.332255
O	-2.643593	2.097356	1.354558
H	-2.947531	1.191057	1.467987
H	-1.672606	2.030001	1.439237
O	-2.684916	2.209946	-1.395070
H	-2.738250	2.222783	-0.414343
H	-3.096800	1.374876	-1.639190
O	2.830819	-1.272127	1.341262
H	2.769539	-1.364234	0.363801
H	1.913484	-1.333372	1.626872

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	1.403417
B1	F3	1.413877
B1	F2	1.408220
B1	O5	1.452341
O5	H6	0.962887
H7	O18	0.970583
H8	O16	0.987179
H9	O20	0.979878
O10	H11	0.983771
O10	H14	0.977099
O12	H15	0.969140
O12	H13	0.980126
O16	H17	0.964652
O18	H19	0.979986
O20	H21	0.972236
O22	H23	0.962612
O22	H24	0.976997
O25	H27	0.962593
O25	H26	0.982260
O28	H29	0.983702
O28	H30	0.962719

Solvation input


CPCM Dielectric	-0.12527814Eh
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	-1010.15276074	Eh
Nuclear Repulsion	1056.97003743	Eh
Electronic Energy	-2067.12279817	Eh
One Electron Energy	-3521.92624455	Eh
Two Electron Energy	1454.80344637	Eh
Potential Energy	-2014.07614725	Eh
Kinetic Energy	1003.92338650	Eh
Virial Ratio	2.00620503

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.74463	-13.40106	-2.65643
y	17.45284	-17.49476	-0.04193
z	-3.62861	3.07415	-0.55446
μ [Debye]			6.89845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.15276074	Eh
Dispersion correction	-0.0131898	Eh
Final Single Point Energy	-1010.05896839	Eh
CPCM Dielectric	-0.12527814	Eh
Nuclear Repulsion	1056.97003743	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF1_orca
B	-1.140749	-1.770232	0.077964
F	-2.384902	-1.114449	0.148697
F	-0.375698	-1.408756	1.210817
F	-1.375352	-3.153572	0.113998
O	-0.387497	-1.377755	-1.099882
H	-0.814921	-1.654911	-1.917176
H	2.128431	1.736157	1.397622
H	0.119878	1.648660	0.357210
H	2.638682	-0.390329	-1.501102
O	-0.074478	1.398898	-1.355218
H	-0.987366	1.746892	-1.469368
O	2.800538	1.419380	-1.510784
H	2.964528	1.507234	-0.548656
H	-0.180409	0.428142	-1.323812
H	1.850267	1.589571	-1.595519
O	0.150322	1.705503	1.342322
H	0.107977	0.782076	1.618111
O	3.059667	1.498919	1.261454
H	3.055421	0.523630	1.356197
O	2.481321	-1.348842	-1.372036
H	1.512934	-1.425625	-1.333231
O	-2.642439	2.096876	1.353629
H	-2.947968	1.191483	1.468057
H	-1.671797	2.027378	1.439565
O	-2.683398	2.211177	-1.396343
H	-2.737113	2.223496	-0.415512
H	-3.095282	1.375610	-1.640995
O	2.830535	-1.272614	1.341263
H	2.769178	-1.364006	0.363732
H	1.913173	-1.333724	1.626965

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	1.403555
B1	F3	1.413974
B1	F2	1.408180
B1	O5	1.452153
O5	H6	0.963056
H7	O18	0.970579
H8	O16	0.987220
H9	O20	0.979881
O10	H11	0.983613
O10	H14	0.977024
O12	H15	0.969103
O12	H13	0.979950
O16	H17	0.964661
O18	H19	0.979889
O20	H21	0.972201
O22	H23	0.962382
O22	H24	0.976914
O25	H27	0.963159
O25	H26	0.982378
O28	H29	0.983709
O28	H30	0.962763

Solvation input


CPCM Dielectric	-0.12525204Eh
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	-1010.15282610	Eh
Nuclear Repulsion	1056.85383300	Eh
Electronic Energy	-2067.00665910	Eh
One Electron Energy	-3521.70060113	Eh
Two Electron Energy	1454.69394203	Eh
Potential Energy	-2014.07653539	Eh
Kinetic Energy	1003.92370930	Eh
Virial Ratio	2.00620477

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.75558	-13.41862	-2.66304
y	17.46876	-17.50113	-0.03237
z	-3.63703	3.08356	-0.55347
μ [Debye]			6.91403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.1528261	Eh
Dispersion correction	-0.01318655	Eh
Final Single Point Energy	-1010.05906091	Eh
CPCM Dielectric	-0.12525204	Eh
Nuclear Repulsion	1056.853833	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF1_orca
B	-1.142377	-1.771157	0.078872
F	-2.386295	-1.114949	0.149883
F	-0.377059	-1.409923	1.211687
F	-1.377528	-3.154494	0.115022
O	-0.389037	-1.378842	-1.098899
H	-0.816521	-1.656010	-1.916036
H	2.127593	1.735023	1.397622
H	0.122179	1.644638	0.357733
H	2.638074	-0.388394	-1.501903
O	-0.073013	1.397743	-1.355235
H	-0.985600	1.747164	-1.467899
O	2.800872	1.421542	-1.511569
H	2.964160	1.508652	-0.549307
H	-0.180335	0.427084	-1.323885
H	1.850454	1.591271	-1.596715
O	0.149695	1.704823	1.342606
H	0.108840	0.782220	1.621398
O	3.059483	1.500002	1.262042
H	3.056909	0.524539	1.354508
O	2.481790	-1.347001	-1.372412
H	1.513590	-1.424895	-1.333578
O	-2.643058	2.095770	1.352824
H	-2.946976	1.189741	1.467589
H	-1.672278	2.027770	1.438117
O	-2.682310	2.212507	-1.397201
H	-2.736237	2.224242	-0.416506
H	-3.092938	1.376738	-1.642027
O	2.830010	-1.272237	1.340977
H	2.768715	-1.363799	0.363534
H	1.912678	-1.333503	1.626723

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	1.403647
B1	F3	1.414027
B1	F2	1.408184
B1	O5	1.452094
O5	H6	0.962953
H7	O18	0.970585
H8	O16	0.987094
H9	O20	0.979857
O10	H11	0.983668
O10	H14	0.977077
O12	H15	0.969202
O12	H13	0.979898
O16	H17	0.964671
O18	H19	0.979839
O20	H21	0.972104
O22	H23	0.962510
O22	H24	0.976889
O25	H27	0.962842
O25	H26	0.982247
O28	H29	0.983634
O28	H30	0.962758

Solvation input


CPCM Dielectric	-0.12528054Eh
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	-1010.15273650	Eh
Nuclear Repulsion	1056.73607221	Eh
Electronic Energy	-2066.88880871	Eh
One Electron Energy	-3521.45779985	Eh
Two Electron Energy	1454.56899114	Eh
Potential Energy	-2014.07594284	Eh
Kinetic Energy	1003.92320633	Eh
Virial Ratio	2.00620519

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.77351	-13.42882	-2.65531
y	17.47338	-17.50890	-0.03552
z	-3.64561	3.09065	-0.55496
μ [Debye]			6.89569

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.1527365	Eh
Dispersion correction	-0.01318465	Eh
Final Single Point Energy	-1010.05901561	Eh
CPCM Dielectric	-0.12528054	Eh
Nuclear Repulsion	1056.73607221	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF1_orca
B	-1.146052	-1.773273	0.081554
F	-2.390815	-1.118544	0.151949
F	-0.381783	-1.411349	1.214950
F	-1.379849	-3.157021	0.117315
O	-0.392562	-1.380235	-1.095685
H	-0.819029	-1.658719	-1.912827
H	2.127610	1.735980	1.396063
H	0.125595	1.641518	0.360287
H	2.637347	-0.384336	-1.504133
O	-0.070116	1.395259	-1.353170
H	-0.982117	1.744493	-1.469788
O	2.801190	1.426490	-1.514342
H	2.965721	1.511926	-0.552213
H	-0.177709	0.424620	-1.321421
H	1.849743	1.592314	-1.597315
O	0.149966	1.701607	1.345115
H	0.109303	0.778948	1.623693
O	3.059878	1.501543	1.261577
H	3.057175	0.526129	1.353148
O	2.482531	-1.343037	-1.373483
H	1.514699	-1.422434	-1.333474
O	-2.643086	2.094043	1.352434
H	-2.946997	1.186852	1.459572
H	-1.672646	2.025459	1.440017
O	-2.677307	2.215200	-1.398391
H	-2.732266	2.226616	-0.417862
H	-3.093846	1.382780	-1.643805
O	2.828730	-1.272422	1.340695
H	2.769379	-1.361178	0.362939
H	1.910781	-1.332974	1.624549

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	1.403816
B1	F3	1.414101
B1	F2	1.408212
B1	O5	1.451936
O5	H6	0.962886
H7	O18	0.970655
H8	O16	0.986960
H9	O20	0.979870
O10	H11	0.983519
O10	H14	0.977100
O12	H15	0.969347
O12	H13	0.979828
O16	H17	0.964655
O18	H19	0.979707
O20	H21	0.971907
O22	H23	0.962723
O22	H24	0.976795
O25	H27	0.962630
O25	H26	0.982134
O28	H29	0.983568
O28	H30	0.962741

Solvation input


CPCM Dielectric	-0.12528999Eh
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	-1010.15270206	Eh
Nuclear Repulsion	1056.51338075	Eh
Electronic Energy	-2066.66608281	Eh
One Electron Energy	-3521.00415512	Eh
Two Electron Energy	1454.33807231	Eh
Potential Energy	-2014.07618676	Eh
Kinetic Energy	1003.92348470	Eh
Virial Ratio	2.00620487

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.80630	-13.45826	-2.65196
y	17.49238	-17.52784	-0.03545
z	-3.67617	3.10666	-0.56951
μ [Debye]			6.89501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.15270206	Eh
Dispersion correction	-0.01318148	Eh
Final Single Point Energy	-1010.05904094	Eh
CPCM Dielectric	-0.12528999	Eh
Nuclear Repulsion	1056.51338075	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF1_orca
B	-1.146363	-1.773678	0.081879
F	-2.390823	-1.118352	0.152700
F	-0.381795	-1.412855	1.215382
F	-1.380858	-3.157259	0.116943
O	-0.392779	-1.380515	-1.095300
H	-0.819472	-1.658437	-1.912564
H	2.127782	1.736328	1.397264
H	0.125012	1.641296	0.360266
H	2.638582	-0.384652	-1.503429
O	-0.069738	1.394806	-1.353459
H	-0.981273	1.746036	-1.467862
O	2.800794	1.425782	-1.514064
H	2.965008	1.513410	-0.552106
H	-0.179135	0.424396	-1.321091
H	1.849653	1.592773	-1.597951
O	0.150555	1.701363	1.345098
H	0.109032	0.778766	1.623761
O	3.059888	1.502147	1.261328
H	3.057616	0.526735	1.352900
O	2.482158	-1.343249	-1.374067
H	1.514218	-1.421372	-1.334797
O	-2.642795	2.093374	1.351330
H	-2.946742	1.186683	1.461189
H	-1.672282	2.025139	1.438702
O	-2.677211	2.215459	-1.399060
H	-2.732201	2.226795	-0.418492
H	-3.091334	1.381751	-1.644540
O	2.828760	-1.271216	1.339934
H	2.767816	-1.362557	0.362543
H	1.911398	-1.332640	1.625511

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	1.403750
B1	F3	1.414067
B1	F2	1.408243
B1	O5	1.451970
O5	H6	0.962927
H7	O18	0.970639
H8	O16	0.986993
H9	O20	0.979853
O10	H11	0.983538
O10	H14	0.977093
O12	H15	0.969326
O12	H13	0.979800
O16	H17	0.964657
O18	H19	0.979704
O20	H21	0.971881
O22	H23	0.962570
O22	H24	0.976824
O25	H27	0.962719
O25	H26	0.982174
O28	H29	0.983540
O28	H30	0.962746

Solvation input


CPCM Dielectric	-0.12524712Eh
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	-1010.15268498	Eh
Nuclear Repulsion	1056.52435085	Eh
Electronic Energy	-2066.67703584	Eh
One Electron Energy	-3521.03092714	Eh
Two Electron Energy	1454.35389131	Eh
Potential Energy	-2014.07656125	Eh
Kinetic Energy	1003.92387626	Eh
Virial Ratio	2.00620446

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.80922	-13.46043	-2.65121
y	17.49858	-17.53041	-0.03183
z	-3.67395	3.11125	-0.56269
μ [Debye]			6.88943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.15268498	Eh
Dispersion correction	-0.01318136	Eh
Final Single Point Energy	-1010.05902065	Eh
CPCM Dielectric	-0.12524712	Eh
Nuclear Repulsion	1056.52435085	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF1_orca
B	-1.147782	-1.774610	0.083150
F	-2.392228	-1.119178	0.154040
F	-0.383163	-1.413790	1.216583
F	-1.382458	-3.158160	0.118364
O	-0.394153	-1.381540	-1.094036
H	-0.820791	-1.659666	-1.911261
H	2.127719	1.736472	1.397079
H	0.124080	1.639874	0.361344
H	2.637205	-0.382889	-1.504976
O	-0.068439	1.393277	-1.352552
H	-0.979623	1.745420	-1.467184
O	2.800444	1.427846	-1.514708
H	2.965108	1.513395	-0.552693
H	-0.178613	0.422927	-1.320656
H	1.848986	1.593797	-1.597661
O	0.150997	1.700474	1.346081
H	0.109806	0.778062	1.625430
O	3.059978	1.502807	1.261440
H	3.058115	0.527426	1.353119
O	2.482324	-1.341597	-1.374807
H	1.514587	-1.421449	-1.335119
O	-2.642619	2.091970	1.350769
H	-2.945764	1.184898	1.459216
H	-1.671996	2.024489	1.437757
O	-2.675031	2.217344	-1.399704
H	-2.730814	2.227347	-0.419181
H	-3.089239	1.384050	-1.646682
O	2.828039	-1.271217	1.339565
H	2.768718	-1.359992	0.361838
H	1.910062	-1.331540	1.623381

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	1.403753
B1	F3	1.414038
B1	F2	1.408283
B1	O5	1.451974
O5	H6	0.962928
H7	O18	0.970620
H8	O16	0.986967
H9	O20	0.979823
O10	H11	0.983566
O10	H14	0.977105
O12	H15	0.969378
O12	H13	0.979748
O16	H17	0.964664
O18	H19	0.979682
O20	H21	0.971837
O22	H23	0.962516
O22	H24	0.976847
O25	H27	0.962780
O25	H26	0.982159
O28	H29	0.983540
O28	H30	0.962742

Solvation input


CPCM Dielectric	-0.12530119Eh
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	-1010.15267833	Eh
Nuclear Repulsion	1056.47262458	Eh
Electronic Energy	-2066.62530290	Eh
One Electron Energy	-3520.92072013	Eh
Two Electron Energy	1454.29541723	Eh
Potential Energy	-2014.07623399	Eh
Kinetic Energy	1003.92355567	Eh
Virial Ratio	2.00620478

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.82151	-13.47203	-2.65052
y	17.50577	-17.53788	-0.03210
z	-3.68863	3.11967	-0.56895
μ [Debye]			6.89103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.15267833	Eh
Dispersion correction	-0.0131816	Eh
Final Single Point Energy	-1010.05902236	Eh
CPCM Dielectric	-0.12530119	Eh
Nuclear Repulsion	1056.47262458	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF1_orca
B	-1.147782	-1.774610	0.083150
F	-2.392228	-1.119178	0.154040
F	-0.383163	-1.413790	1.216583
F	-1.382458	-3.158160	0.118364
O	-0.394153	-1.381540	-1.094036
H	-0.820791	-1.659666	-1.911261
H	2.127719	1.736472	1.397079
H	0.124080	1.639874	0.361344
H	2.637205	-0.382889	-1.504976
O	-0.068439	1.393277	-1.352552
H	-0.979623	1.745420	-1.467184
O	2.800444	1.427846	-1.514708
H	2.965108	1.513395	-0.552693
H	-0.178613	0.422927	-1.320656
H	1.848986	1.593797	-1.597661
O	0.150997	1.700474	1.346081
H	0.109806	0.778062	1.625430
O	3.059978	1.502807	1.261440
H	3.058115	0.527426	1.353119
O	2.482324	-1.341597	-1.374807
H	1.514587	-1.421449	-1.335119
O	-2.642619	2.091970	1.350769
H	-2.945764	1.184898	1.459216
H	-1.671996	2.024489	1.437757
O	-2.675031	2.217344	-1.399704
H	-2.730814	2.227347	-0.419181
H	-3.089239	1.384050	-1.646682
O	2.828039	-1.271217	1.339565
H	2.768718	-1.359992	0.361838
H	1.910062	-1.331540	1.623381

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	1.403753
B1	F3	1.414038
B1	F2	1.408283
B1	O5	1.451974
O5	H6	0.962928
H7	O18	0.970620
H8	O16	0.986967
H9	O20	0.979823
O10	H11	0.983566
O10	H14	0.977105
O12	H15	0.969378
O12	H13	0.979748
O16	H17	0.964664
O18	H19	0.979682
O20	H21	0.971837
O22	H23	0.962516
O22	H24	0.976847
O25	H27	0.962780
O25	H26	0.982159
O28	H29	0.983540
O28	H30	0.962742

Solvation input


CPCM Dielectric	-0.12529521Eh
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	-1010.15268178	Eh
Nuclear Repulsion	1056.47262458	Eh
Electronic Energy	-2066.62530636	Eh
One Electron Energy	-3520.92097518	Eh
Two Electron Energy	1454.29566882	Eh
Potential Energy	-2014.07632328	Eh
Kinetic Energy	1003.92364149	Eh
Virial Ratio	2.00620470

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.82151	-13.47201	-2.65049
y	17.50577	-17.53775	-0.03197
z	-3.68863	3.11965	-0.56898
μ [Debye]			6.89098

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.15268178	Eh
Dispersion correction	-0.0131816	Eh
Final Single Point Energy	-1010.05902581	Eh
CPCM Dielectric	-0.12529521	Eh
Nuclear Repulsion	1056.47262458	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/acidity/water CONF1_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497774
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 )

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