/9H2O/9Agua-BF3/acidity/water CONF20

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF20_orca
B	-0.744841	-1.041995	-1.148213
F	-2.047399	-0.881580	-1.666718
F	-0.154908	0.238547	-1.037908
F	-0.875410	-1.595814	0.152103
O	0.097247	-1.836766	-1.997238
H	-0.240643	-2.729954	-2.113161
H	3.167003	0.862762	-1.751903
H	-0.705507	2.615530	1.659222
H	2.280450	-1.993830	0.753913
O	-1.342144	3.156169	0.021938
H	-2.116818	2.552163	0.002612
O	2.698749	-2.129262	-0.936832
H	3.090611	-1.240302	-1.037470
H	-0.691385	2.708868	-0.526782
H	1.815714	-2.054406	-1.344729
O	-0.374989	2.166446	2.462599
H	0.434711	1.726420	2.151757
O	3.681202	0.513217	-1.016259
H	3.150594	0.745545	-0.232469
O	2.009101	-1.785787	1.678584
H	1.076542	-2.022224	1.706701
O	-2.185505	0.119528	2.254036
H	-1.729087	-0.544056	1.724535
H	-1.516438	0.827842	2.390302
O	-3.397237	1.322254	0.087140
H	-3.051089	0.877467	0.891570
H	-3.157104	0.722040	-0.627038
O	1.775352	0.870809	1.085482
H	1.867407	-0.057846	1.401842
H	1.127569	0.798487	0.372477

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	1.414205
B1	F2	1.411112
B1	F4	1.419361
B1	O5	1.435833
O5	H6	0.961973
H7	O18	0.963200
H8	O16	0.977923
H9	O20	0.985864
O10	H14	0.961592
O10	H11	0.982505
O12	H15	0.975569
O12	H13	0.976695
O16	H17	0.972553
O18	H19	0.974601
O20	H21	0.962476
O22	H24	0.983833
O22	H23	0.963863
O25	H26	0.982223
O25	H27	0.963312
O28	H29	0.985372
O28	H30	0.966038

Solvation input


CPCM Dielectric	-0.12475032Eh
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	-1010.14958628	Eh
Nuclear Repulsion	1059.96794833	Eh
Electronic Energy	-2070.11753461	Eh
One Electron Energy	-3528.09065864	Eh
Two Electron Energy	1457.97312402	Eh
Potential Energy	-2014.08294853	Eh
Kinetic Energy	1003.93336225	Eh
Virial Ratio	2.00619187

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.74760	-8.27711	0.47049
y	7.09481	-8.09846	-1.00365
z	8.22031	-9.87431	-1.65401
μ [Debye]			5.06093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14958628	Eh
Dispersion correction	-0.01276507	Eh
Final Single Point Energy	-1010.05693686	Eh
CPCM Dielectric	-0.12475032	Eh
Nuclear Repulsion	1059.96794833	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF20_orca
B	-0.744166	-1.040633	-1.148225
F	-2.046648	-0.879056	-1.667722
F	-0.153402	0.239276	-1.036638
F	-0.877304	-1.595061	0.151920
O	0.098359	-1.835301	-1.996750
H	-0.239488	-2.728684	-2.112634
H	3.170719	0.861009	-1.753051
H	-0.707130	2.616859	1.661443
H	2.279493	-1.994584	0.754133
O	-1.344847	3.154676	0.025830
H	-2.115777	2.546874	-0.001427
O	2.700644	-2.131933	-0.936792
H	3.092691	-1.242757	-1.036918
H	-0.690651	2.717365	-0.528048
H	1.817639	-2.055425	-1.344301
O	-0.373617	2.166298	2.463423
H	0.436454	1.728240	2.149941
O	3.681319	0.511488	-1.015690
H	3.146525	0.743427	-0.235349
O	2.006538	-1.785763	1.678076
H	1.073818	-2.022224	1.703831
O	-2.185550	0.119328	2.254575
H	-1.727139	-0.543537	1.725303
H	-1.517079	0.828000	2.391245
O	-3.399471	1.320600	0.087315
H	-3.052286	0.877192	0.892122
H	-3.161056	0.718263	-0.625917
O	1.777653	0.872513	1.085124
H	1.869588	-0.056580	1.400418
H	1.125911	0.800411	0.374859

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	1.414079
B1	F2	1.411539
B1	F4	1.419681
B1	O5	1.435737
O5	H6	0.962135
H7	O18	0.962589
H8	O16	0.978472
H9	O20	0.985790
O10	H14	0.962286
O10	H11	0.982089
O12	H15	0.975508
O12	H13	0.976914
O16	H17	0.972821
O18	H19	0.974029
O20	H21	0.962571
O22	H24	0.983742
O22	H23	0.964189
O25	H26	0.982274
O25	H27	0.963510
O28	H29	0.985432
O28	H30	0.966666

Solvation input


CPCM Dielectric	-0.12480249Eh
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	-1010.14961050	Eh
Nuclear Repulsion	1059.89627634	Eh
Electronic Energy	-2070.04588685	Eh
One Electron Energy	-3527.95348080	Eh
Two Electron Energy	1457.90759395	Eh
Potential Energy	-2014.07906041	Eh
Kinetic Energy	1003.92944991	Eh
Virial Ratio	2.00619581

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.74636	-8.27464	0.47171
y	7.08856	-8.08404	-0.99548
z	8.21022	-9.87806	-1.66784
μ [Debye]			5.08052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.1496105	Eh
Dispersion correction	-0.01276234	Eh
Final Single Point Energy	-1010.05696744	Eh
CPCM Dielectric	-0.12480249	Eh
Nuclear Repulsion	1059.89627634	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF20_orca
B	-0.742306	-1.037494	-1.148487
F	-2.045088	-0.875011	-1.668767
F	-0.151050	0.241706	-1.035145
F	-0.877962	-1.593192	0.151383
O	0.100465	-1.831800	-1.996717
H	-0.236862	-2.725613	-2.111881
H	3.174391	0.857905	-1.753813
H	-0.706361	2.618142	1.659295
H	2.276875	-1.995854	0.753945
O	-1.348893	3.156114	0.027559
H	-2.117909	2.546124	0.004954
O	2.704486	-2.137393	-0.936672
H	3.096690	-1.248156	-1.037193
H	-0.694370	2.720342	-0.527706
H	1.821721	-2.059018	-1.344149
O	-0.372330	2.169507	2.462876
H	0.438031	1.730378	2.150867
O	3.681189	0.507051	-1.015073
H	3.143387	0.739759	-0.237336
O	2.001544	-1.785346	1.676611
H	1.068343	-2.020846	1.698696
O	-2.184820	0.119898	2.256219
H	-1.725090	-0.542629	1.727092
H	-1.516082	0.828284	2.392073
O	-3.401641	1.316240	0.086747
H	-3.054617	0.873150	0.891819
H	-3.164801	0.712067	-0.625677
O	1.780363	0.875609	1.083831
H	1.868687	-0.053833	1.399327
H	1.125715	0.804167	0.375418

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	1.413783
B1	F2	1.412209
B1	F4	1.420164
B1	O5	1.435507
O5	H6	0.962265
H7	O18	0.962122
H8	O16	0.979077
H9	O20	0.985613
O10	H14	0.962609
O10	H11	0.981827
O12	H15	0.975425
O12	H13	0.977073
O16	H17	0.973072
O18	H19	0.973786
O20	H21	0.962711
O22	H24	0.983604
O22	H23	0.964505
O25	H26	0.982291
O25	H27	0.963673
O28	H29	0.985495
O28	H30	0.967221

Solvation input


CPCM Dielectric	-0.12485861Eh
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	-1010.14957090	Eh
Nuclear Repulsion	1059.80382328	Eh
Electronic Energy	-2069.95339417	Eh
One Electron Energy	-3527.76233235	Eh
Two Electron Energy	1457.80893818	Eh
Potential Energy	-2014.07391110	Eh
Kinetic Energy	1003.92434020	Eh
Virial Ratio	2.00620090

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.73406	-8.26418	0.46988
y	7.06129	-8.06024	-0.99896
z	8.21059	-9.87931	-1.66872
μ [Debye]			5.08572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.1495709	Eh
Dispersion correction	-0.01276101	Eh
Final Single Point Energy	-1010.05693246	Eh
CPCM Dielectric	-0.12485861	Eh
Nuclear Repulsion	1059.80382328	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF20_orca
B	-0.740097	-1.034335	-1.148957
F	-2.043644	-0.872914	-1.668557
F	-0.149813	0.245139	-1.036481
F	-0.874853	-1.589636	0.151408
O	0.102189	-1.828575	-1.997331
H	-0.234469	-2.722787	-2.110958
H	3.172606	0.852294	-1.753383
H	-0.707224	2.620412	1.660519
H	2.272591	-1.996203	0.752819
O	-1.353285	3.155774	0.032293
H	-2.122598	2.546457	0.002830
O	2.707956	-2.142471	-0.936607
H	3.100191	-1.253254	-1.037110
H	-0.696861	2.723950	-0.523511
H	1.825668	-2.063155	-1.344718
O	-0.371685	2.171125	2.463153
H	0.439391	1.734357	2.150199
O	3.681667	0.502915	-1.015373
H	3.145277	0.735568	-0.236224
O	1.996706	-1.784576	1.674881
H	1.063197	-2.019179	1.695884
O	-2.183517	0.119363	2.257521
H	-1.722419	-0.541689	1.727793
H	-1.515853	0.828668	2.393178
O	-3.404907	1.311568	0.087210
H	-3.056149	0.869967	0.892253
H	-3.165191	0.708389	-0.625091
O	1.780796	0.878226	1.082096
H	1.868943	-0.051266	1.397304
H	1.127072	0.806114	0.373057

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	1.413556
B1	F2	1.412542
B1	F4	1.420376
B1	O5	1.435270
O5	H6	0.962219
H7	O18	0.962220
H8	O16	0.979115
H9	O20	0.985442
O10	H14	0.962436
O10	H11	0.981824
O12	H15	0.975335
O12	H13	0.977065
O16	H17	0.972908
O18	H19	0.974123
O20	H21	0.962766
O22	H24	0.983510
O22	H23	0.964475
O25	H26	0.982211
O25	H27	0.963671
O28	H29	0.985435
O28	H30	0.967105

Solvation input


CPCM Dielectric	-0.12479174Eh
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	-1010.14969246	Eh
Nuclear Repulsion	1059.81869819	Eh
Electronic Energy	-2069.96839065	Eh
One Electron Energy	-3527.79239384	Eh
Two Electron Energy	1457.82400319	Eh
Potential Energy	-2014.07525420	Eh
Kinetic Energy	1003.92556174	Eh
Virial Ratio	2.00619979

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.72036	-8.24577	0.47460
y	7.03972	-8.03154	-0.99182
z	8.21048	-9.88529	-1.67481
μ [Debye]			5.09244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14969246	Eh
Dispersion correction	-0.01276163	Eh
Final Single Point Energy	-1010.05704588	Eh
CPCM Dielectric	-0.12479174	Eh
Nuclear Repulsion	1059.81869819	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF20_orca
B	-0.738069	-1.031564	-1.149683
F	-2.040955	-0.869324	-1.670541
F	-0.147833	0.247786	-1.036427
F	-0.873902	-1.587139	0.150402
O	0.104136	-1.826174	-1.997558
H	-0.233180	-2.719932	-2.111742
H	3.176705	0.847001	-1.755165
H	-0.709016	2.622052	1.661439
H	2.272664	-1.995634	0.753494
O	-1.357648	3.156006	0.034557
H	-2.125698	2.545177	0.004579
O	2.709988	-2.146599	-0.936156
H	3.102949	-1.257738	-1.036173
H	-0.701284	2.726314	-0.522305
H	1.828103	-2.066313	-1.344540
O	-0.371070	2.173923	2.463325
H	0.438689	1.736790	2.148494
O	3.682978	0.497514	-1.014646
H	3.145232	0.733137	-0.236919
O	1.992119	-1.783651	1.674067
H	1.058356	-2.017429	1.690992
O	-2.181384	0.119272	2.258892
H	-1.720216	-0.541745	1.729569
H	-1.514596	0.829481	2.393864
O	-3.406472	1.308224	0.088678
H	-3.057148	0.867685	0.893846
H	-3.167064	0.704577	-0.623236
O	1.781456	0.879319	1.080332
H	1.867470	-0.050082	1.395819
H	1.126361	0.809297	0.372842

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	1.413486
B1	F2	1.412490
B1	F4	1.420329
B1	O5	1.435133
O5	H6	0.962093
H7	O18	0.962716
H8	O16	0.978799
H9	O20	0.985443
O10	H14	0.962052
O10	H11	0.981790
O12	H15	0.975164
O12	H13	0.976983
O16	H17	0.972581
O18	H19	0.974448
O20	H21	0.962732
O22	H24	0.983474
O22	H23	0.964263
O25	H26	0.982037
O25	H27	0.963601
O28	H29	0.985250
O28	H30	0.966744

Solvation input


CPCM Dielectric	-0.12474840Eh
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	-1010.14970583	Eh
Nuclear Repulsion	1059.87225577	Eh
Electronic Energy	-2070.02196160	Eh
One Electron Energy	-3527.89980692	Eh
Two Electron Energy	1457.87784532	Eh
Potential Energy	-2014.07874321	Eh
Kinetic Energy	1003.92903738	Eh
Virial Ratio	2.00619632

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.70297	-8.23174	0.47123
y	7.01825	-8.00634	-0.98809
z	8.21411	-9.89370	-1.67959
μ [Debye]			5.09592

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14970583	Eh
Dispersion correction	-0.01276283	Eh
Final Single Point Energy	-1010.05704186	Eh
CPCM Dielectric	-0.1247484	Eh
Nuclear Repulsion	1059.87225577	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF20_orca
B	-0.736019	-1.028619	-1.151175
F	-2.038986	-0.866493	-1.671481
F	-0.146224	0.250989	-1.037883
F	-0.871273	-1.584238	0.148820
O	0.106012	-1.823211	-1.999204
H	-0.231273	-2.717008	-2.113039
H	3.179343	0.841356	-1.755493
H	-0.709471	2.623503	1.660433
H	2.268493	-1.997753	0.752655
O	-1.363719	3.157197	0.035646
H	-2.129067	2.542980	0.008405
O	2.711897	-2.149912	-0.935728
H	3.106044	-1.261446	-1.035108
H	-0.707055	2.729223	-0.522203
H	1.830420	-2.068590	-1.344563
O	-0.372270	2.176415	2.463025
H	0.438732	1.740527	2.149911
O	3.685682	0.492977	-1.014490
H	3.146122	0.725930	-0.237205
O	1.988664	-1.782505	1.672513
H	1.054251	-2.013289	1.690584
O	-2.178949	0.118464	2.260296
H	-1.717215	-0.541667	1.730494
H	-1.513758	0.830009	2.395565
O	-3.408123	1.304472	0.090245
H	-3.057517	0.865723	0.895737
H	-3.167271	0.701039	-0.621337
O	1.781703	0.880598	1.078672
H	1.865800	-0.048630	1.394962
H	1.126675	0.812171	0.371050

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	1.413538
B1	F2	1.412348
B1	F4	1.420209
B1	O5	1.435112
O5	H6	0.962077
H7	O18	0.962721
H8	O16	0.978645
H9	O20	0.985279
O10	H14	0.962063
O10	H11	0.981714
O12	H15	0.975070
O12	H13	0.977036
O16	H17	0.972503
O18	H19	0.974456
O20	H21	0.962661
O22	H24	0.983399
O22	H23	0.964189
O25	H26	0.981959
O25	H27	0.963582
O28	H29	0.985178
O28	H30	0.966681

Solvation input


CPCM Dielectric	-0.12474751Eh
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	-1010.14969183	Eh
Nuclear Repulsion	1059.87577586	Eh
Electronic Energy	-2070.02546769	Eh
One Electron Energy	-3527.90009835	Eh
Two Electron Energy	1457.87463066	Eh
Potential Energy	-2014.07992102	Eh
Kinetic Energy	1003.93022919	Eh
Virial Ratio	2.00619511

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.68628	-8.21576	0.47052
y	6.99202	-7.98236	-0.99034
z	8.22968	-9.90326	-1.67358
μ [Debye]			5.08552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14969183	Eh
Dispersion correction	-0.01276359	Eh
Final Single Point Energy	-1010.05702651	Eh
CPCM Dielectric	-0.12474751	Eh
Nuclear Repulsion	1059.87577586	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF20_orca
B	-0.734358	-1.025596	-1.153072
F	-2.037540	-0.863847	-1.673080
F	-0.144773	0.254148	-1.039656
F	-0.869845	-1.581306	0.146883
O	0.107899	-1.820034	-2.001029
H	-0.229078	-2.714120	-2.114272
H	3.182864	0.835362	-1.755726
H	-0.711988	2.624685	1.661055
H	2.267385	-1.997579	0.754057
O	-1.369336	3.157681	0.038221
H	-2.134075	2.542816	0.009350
O	2.713101	-2.153821	-0.934088
H	3.108840	-1.266074	-1.034596
H	-0.712201	2.731996	-0.521382
H	1.832207	-2.071436	-1.343883
O	-0.372219	2.179064	2.463726
H	0.438879	1.743797	2.149685
O	3.687259	0.486666	-1.014017
H	3.147832	0.722849	-0.237876
O	1.983704	-1.781553	1.672481
H	1.048875	-2.011029	1.686405
O	-2.176232	0.118238	2.262584
H	-1.714426	-0.541540	1.732165
H	-1.511713	0.830410	2.397106
O	-3.409386	1.300641	0.092285
H	-3.057716	0.862013	0.897386
H	-3.168031	0.697842	-0.619748
O	1.782889	0.882268	1.076581
H	1.865462	-0.046926	1.393603
H	1.127351	0.814581	0.368962

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	1.413584
B1	F2	1.412393
B1	F4	1.420230
B1	O5	1.435117
O5	H6	0.962168
H7	O18	0.962359
H8	O16	0.978929
H9	O20	0.985213
O10	H14	0.962387
O10	H11	0.981692
O12	H15	0.975035
O12	H13	0.977142
O16	H17	0.972604
O18	H19	0.974248
O20	H21	0.962683
O22	H24	0.983296
O22	H23	0.964322
O25	H26	0.981964
O25	H27	0.963644
O28	H29	0.985253
O28	H30	0.966973

Solvation input


CPCM Dielectric	-0.12470416Eh
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	-1010.14968681	Eh
Nuclear Repulsion	1059.84032021	Eh
Electronic Energy	-2069.99000702	Eh
One Electron Energy	-3527.83306945	Eh
Two Electron Energy	1457.84306244	Eh
Potential Energy	-2014.07758984	Eh
Kinetic Energy	1003.92790304	Eh
Virial Ratio	2.00619744

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.67584	-8.20354	0.47230
y	6.96968	-7.95608	-0.98640
z	8.23899	-9.92099	-1.68200
μ [Debye]			5.09957

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14968681	Eh
Dispersion correction	-0.01276265	Eh
Final Single Point Energy	-1010.05701867	Eh
CPCM Dielectric	-0.12470416	Eh
Nuclear Repulsion	1059.84032021	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF20_orca
B	-0.733718	-1.023788	-1.154568
F	-2.036461	-0.861368	-1.675524
F	-0.143588	0.255767	-1.040759
F	-0.870382	-1.579666	0.145242
O	0.108828	-1.818315	-2.002214
H	-0.228658	-2.712133	-2.116088
H	3.185867	0.830338	-1.756424
H	-0.713366	2.626547	1.661615
H	2.265612	-1.997381	0.754500
O	-1.373183	3.157940	0.038975
H	-2.137495	2.542344	0.010072
O	2.713361	-2.155869	-0.933414
H	3.109336	-1.267922	-1.031829
H	-0.715627	2.733009	-0.520644
H	1.832808	-2.072236	-1.343670
O	-0.372265	2.180143	2.463447
H	0.438004	1.744568	2.147906
O	3.689622	0.483857	-1.013231
H	3.148652	0.721266	-0.238529
O	1.981539	-1.781180	1.672745
H	1.046455	-2.009700	1.685665
O	-2.174344	0.117500	2.263747
H	-1.710865	-0.541465	1.733759
H	-1.511340	0.831215	2.398005
O	-3.409987	1.297774	0.093595
H	-3.057338	0.861160	0.899445
H	-3.166948	0.694534	-0.617518
O	1.784272	0.882950	1.075483
H	1.864787	-0.046581	1.392047
H	1.128041	0.816880	0.368278

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	1.413671
B1	F2	1.412415
B1	F4	1.420276
B1	O5	1.435152
O5	H6	0.962172
H7	O18	0.962369
H8	O16	0.979061
H9	O20	0.985198
O10	H14	0.962351
O10	H11	0.981818
O12	H15	0.975027
O12	H13	0.977206
O16	H17	0.972537
O18	H19	0.974256
O20	H21	0.962689
O22	H24	0.983356
O22	H23	0.964331
O25	H26	0.982032
O25	H27	0.963664
O28	H29	0.985253
O28	H30	0.967028

Solvation input


CPCM Dielectric	-0.12475624Eh
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	-1010.14969259	Eh
Nuclear Repulsion	1059.78610339	Eh
Electronic Energy	-2069.93579598	Eh
One Electron Energy	-3527.71627281	Eh
Two Electron Energy	1457.78047683	Eh
Potential Energy	-2014.07606691	Eh
Kinetic Energy	1003.92637432	Eh
Virial Ratio	2.00619898

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.66919	-8.19978	0.46942
y	6.95687	-7.93934	-0.98247
z	8.25295	-9.93363	-1.68068
μ [Debye]			5.09013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14969259	Eh
Dispersion correction	-0.01276265	Eh
Final Single Point Energy	-1010.05702749	Eh
CPCM Dielectric	-0.12475624	Eh
Nuclear Repulsion	1059.78610339	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF20_orca
B	-0.733718	-1.023788	-1.154568
F	-2.036461	-0.861368	-1.675524
F	-0.143588	0.255767	-1.040759
F	-0.870382	-1.579666	0.145242
O	0.108828	-1.818315	-2.002214
H	-0.228658	-2.712133	-2.116088
H	3.185867	0.830338	-1.756424
H	-0.713366	2.626547	1.661615
H	2.265612	-1.997381	0.754500
O	-1.373183	3.157940	0.038975
H	-2.137495	2.542344	0.010072
O	2.713361	-2.155869	-0.933414
H	3.109336	-1.267922	-1.031829
H	-0.715627	2.733009	-0.520644
H	1.832808	-2.072236	-1.343670
O	-0.372265	2.180143	2.463447
H	0.438004	1.744568	2.147906
O	3.689622	0.483857	-1.013231
H	3.148652	0.721266	-0.238529
O	1.981539	-1.781180	1.672745
H	1.046455	-2.009700	1.685665
O	-2.174344	0.117500	2.263747
H	-1.710865	-0.541465	1.733759
H	-1.511340	0.831215	2.398005
O	-3.409987	1.297774	0.093595
H	-3.057338	0.861160	0.899445
H	-3.166948	0.694534	-0.617518
O	1.784272	0.882950	1.075483
H	1.864787	-0.046581	1.392047
H	1.128041	0.816880	0.368278

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	1.413671
B1	F2	1.412415
B1	F4	1.420276
B1	O5	1.435152
O5	H6	0.962172
H7	O18	0.962369
H8	O16	0.979061
H9	O20	0.985198
O10	H14	0.962351
O10	H11	0.981818
O12	H15	0.975027
O12	H13	0.977206
O16	H17	0.972537
O18	H19	0.974256
O20	H21	0.962689
O22	H24	0.983356
O22	H23	0.964331
O25	H26	0.982032
O25	H27	0.963664
O28	H29	0.985253
O28	H30	0.967028

Solvation input


CPCM Dielectric	-0.12474573Eh
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	-1010.14972742	Eh
Nuclear Repulsion	1059.78610339	Eh
Electronic Energy	-2069.93583082	Eh
One Electron Energy	-3527.71692230	Eh
Two Electron Energy	1457.78109148	Eh
Potential Energy	-2014.07665810	Eh
Kinetic Energy	1003.92693068	Eh
Virial Ratio	2.00619846

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	8.66919	-8.19993	0.46926
y	6.95687	-7.93916	-0.98229
z	8.25295	-9.93355	-1.68060
μ [Debye]			5.08965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14972742	Eh
Dispersion correction	-0.01276265	Eh
Final Single Point Energy	-1010.05706232	Eh
CPCM Dielectric	-0.12474573	Eh
Nuclear Repulsion	1059.78610339	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/acidity/water CONF20_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497798
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