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

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF20_orca
B	-0.576593	-0.863793	-1.143618
F	-1.863381	-0.685952	-1.669308
F	0.073562	0.399128	-1.069498
F	-0.719988	-1.358992	0.184738
O	0.240903	-1.724042	-1.952281
H	-0.238081	-2.519113	-2.191357
H	2.619666	0.666247	-1.732612
H	-0.710108	2.682806	1.614059
H	2.378656	-2.139976	0.755046
O	-1.308065	2.969297	-0.109002
H	-2.172043	2.508582	-0.066491
O	2.844335	-2.247695	-0.940388
H	3.244158	-1.371942	-1.074688
H	-0.766418	2.365511	-0.625079
H	1.967682	-2.161478	-1.355861
O	-0.441587	2.298262	2.471934
H	0.425852	1.908675	2.301825
O	3.405399	0.547274	-1.191450
H	3.087710	0.747450	-0.293285
O	1.972968	-1.930262	1.627133
H	1.034826	-2.080296	1.482293
O	-2.252221	0.213583	2.317093
H	-1.742292	-0.418816	1.801502
H	-1.624467	0.945126	2.497873
O	-3.488026	1.283340	0.086277
H	-3.196861	0.899910	0.940457
H	-3.200807	0.638583	-0.569307
O	1.850679	0.777486	1.200093
H	1.960417	-0.150910	1.507481
H	1.136242	0.712305	0.555449

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	1.422380
B1	F2	1.401357
B1	F4	1.424891
B1	O5	1.436058
O5	H6	0.958499
H7	O18	0.961451
H8	O16	0.977715
H9	O20	0.984428
O10	H14	0.961392
O10	H11	0.980063
O12	H15	0.973946
O12	H13	0.972028
O16	H17	0.966005
O18	H19	0.973497
O20	H21	0.961041
O22	H23	0.962180
O22	H24	0.980771
O25	H26	0.980520
O25	H27	0.963326
O28	H29	0.984098
O28	H30	0.964487

Total SCF energy

	Value	Units
Total Energy	-1010.04911597	Eh
Nuclear Repulsion	1065.82524030	Eh
Electronic Energy	-2075.87435627	Eh
One Electron Energy	-3540.06096983	Eh
Two Electron Energy	1464.18661356	Eh
Potential Energy	-2014.05880142	Eh
Kinetic Energy	1004.00968544	Eh
Virial Ratio	2.00601531

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	6.99333	-6.98150	0.01184
y	5.37201	-6.47021	-1.09820
z	8.44044	-9.60461	-1.16417
μ [Debye]			4.06806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04911597	Eh
Dispersion correction	-0.012901	Eh
Final Single Point Energy	-1009.95523361	Eh
Nuclear Repulsion	1065.8252403	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF20_orca
B	-0.577513	-0.867819	-1.145013
F	-1.866441	-0.691703	-1.667329
F	0.073044	0.395516	-1.071515
F	-0.720064	-1.362066	0.183998
O	0.239894	-1.728139	-1.953837
H	-0.238315	-2.522322	-2.195093
H	2.624865	0.670085	-1.733618
H	-0.706140	2.677861	1.612146
H	2.375939	-2.139967	0.756976
O	-1.312689	2.975458	-0.106084
H	-2.173404	2.508585	-0.060514
O	2.845215	-2.246491	-0.938230
H	3.241375	-1.369149	-1.074309
H	-0.770638	2.376533	-0.626755
H	1.968480	-2.162968	-1.352831
O	-0.437518	2.292108	2.469591
H	0.428756	1.900451	2.298490
O	3.408175	0.549539	-1.190174
H	3.085655	0.742887	-0.292306
O	1.971064	-1.926327	1.628529
H	1.032867	-2.073020	1.480663
O	-2.252925	0.215152	2.314380
H	-1.745114	-0.422176	1.803148
H	-1.620181	0.942673	2.495093
O	-3.489016	1.285368	0.085514
H	-3.192881	0.903250	0.938627
H	-3.204258	0.639727	-0.569085
O	1.853398	0.780975	1.201328
H	1.961324	-0.146578	1.510925
H	1.139185	0.712854	0.556280

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	1.422899
B1	F2	1.401844
B1	F4	1.425086
B1	O5	1.436141
O5	H6	0.957922
H7	O18	0.960956
H8	O16	0.977842
H9	O20	0.984465
O10	H14	0.961056
O10	H11	0.980244
O12	H15	0.973414
O12	H13	0.972208
O16	H17	0.965972
O18	H19	0.973432
O20	H21	0.961039
O22	H23	0.961986
O22	H24	0.980973
O25	H26	0.980567
O25	H27	0.962517
O28	H29	0.983795
O28	H30	0.964794

Total SCF energy

	Value	Units
Total Energy	-1010.04903756	Eh
Nuclear Repulsion	1065.52949390	Eh
Electronic Energy	-2075.57853146	Eh
One Electron Energy	-3539.45544960	Eh
Two Electron Energy	1463.87691814	Eh
Potential Energy	-2014.06122467	Eh
Kinetic Energy	1004.01218711	Eh
Virial Ratio	2.00601273

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.00370	-6.98894	0.01476
y	5.39830	-6.50237	-1.10407
z	8.44293	-9.60715	-1.16422
μ [Debye]			4.07845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04903756	Eh
Dispersion correction	-0.01289444	Eh
Final Single Point Energy	-1009.95527006	Eh
Nuclear Repulsion	1065.5294939	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF20_orca
B	-0.582069	-0.880030	-1.146487
F	-1.876297	-0.710233	-1.660975
F	0.067318	0.385300	-1.075626
F	-0.720245	-1.372262	0.184610
O	0.235470	-1.739040	-1.956624
H	-0.240298	-2.530984	-2.206422
H	2.641384	0.685920	-1.736329
H	-0.696275	2.665341	1.613077
H	2.373059	-2.128737	0.769083
O	-1.321727	2.988541	-0.091311
H	-2.180122	2.515044	-0.056430
O	2.844032	-2.245021	-0.927905
H	3.236636	-1.366591	-1.070536
H	-0.781528	2.408517	-0.634797
H	1.970843	-2.167222	-1.348603
O	-0.423048	2.265384	2.463040
H	0.444086	1.879074	2.283383
O	3.413972	0.546195	-1.182970
H	3.083744	0.745914	-0.289303
O	1.959303	-1.914435	1.636508
H	1.022463	-2.051671	1.468742
O	-2.253585	0.214923	2.306395
H	-1.751333	-0.431729	1.801826
H	-1.611493	0.936084	2.484233
O	-3.486219	1.294065	0.088902
H	-3.186757	0.903460	0.937441
H	-3.214169	0.647199	-0.568300
O	1.860396	0.790242	1.201516
H	1.968707	-0.135227	1.516001
H	1.145998	0.712274	0.556726

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	1.424003
B1	F2	1.403052
B1	F4	1.425905
B1	O5	1.436172
O5	H6	0.957042
H7	O18	0.960532
H8	O16	0.978292
H9	O20	0.984655
O10	H14	0.961051
O10	H11	0.980948
O12	H15	0.972367
O12	H13	0.972687
O16	H17	0.966144
O18	H19	0.973437
O20	H21	0.961586
O22	H23	0.961772
O22	H24	0.981826
O25	H26	0.980953
O25	H27	0.961437
O28	H29	0.983425
O28	H30	0.965504

Total SCF energy

	Value	Units
Total Energy	-1010.04900710	Eh
Nuclear Repulsion	1065.27057350	Eh
Electronic Energy	-2075.31958060	Eh
One Electron Energy	-3538.98538901	Eh
Two Electron Energy	1463.66580841	Eh
Potential Energy	-2014.06028777	Eh
Kinetic Energy	1004.01128067	Eh
Virial Ratio	2.00601360

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.05367	-7.02181	0.03187
y	5.53095	-6.59348	-1.06253
z	8.39167	-9.60425	-1.21258
μ [Debye]			4.09879

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.0490071	Eh
Dispersion correction	-0.01288096	Eh
Final Single Point Energy	-1009.9552863	Eh
Nuclear Repulsion	1065.2705735	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF20_orca
B	-0.583843	-0.880535	-1.145360
F	-1.877479	-0.711515	-1.660995
F	0.063312	0.385464	-1.074150
F	-0.720965	-1.374100	0.185556
O	0.234277	-1.738312	-1.955907
H	-0.241372	-2.530269	-2.207632
H	2.642215	0.685882	-1.735580
H	-0.696715	2.663132	1.612307
H	2.371748	-2.129169	0.770370
O	-1.321408	2.990634	-0.094452
H	-2.179011	2.516059	-0.049850
O	2.844719	-2.244242	-0.927077
H	3.235866	-1.364840	-1.067194
H	-0.781823	2.405781	-0.632723
H	1.970359	-2.167562	-1.346382
O	-0.422729	2.263103	2.461839
H	0.444807	1.877280	2.281905
O	3.416109	0.547432	-1.183563
H	3.088004	0.746248	-0.288767
O	1.957827	-1.911406	1.636742
H	1.020785	-2.047944	1.469529
O	-2.252695	0.212796	2.304655
H	-1.752171	-0.433717	1.798044
H	-1.609631	0.933409	2.482245
O	-3.484734	1.294375	0.088754
H	-3.185579	0.905765	0.938724
H	-3.210814	0.646950	-0.567967
O	1.861635	0.790614	1.196083
H	1.966647	-0.134005	1.515558
H	1.144923	0.712994	0.554135

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	1.423599
B1	F2	1.402833
B1	F4	1.426095
B1	O5	1.435997
O5	H6	0.957498
H7	O18	0.960626
H8	O16	0.978160
H9	O20	0.984557
O10	H14	0.960698
O10	H11	0.981170
O12	H15	0.972729
O12	H13	0.972613
O16	H17	0.966361
O18	H19	0.973571
O20	H21	0.961588
O22	H23	0.961851
O22	H24	0.982015
O25	H26	0.981305
O25	H27	0.962015
O28	H29	0.983876
O28	H30	0.965297

Total SCF energy

	Value	Units
Total Energy	-1010.04911747	Eh
Nuclear Repulsion	1065.40848960	Eh
Electronic Energy	-2075.45760707	Eh
One Electron Energy	-3539.25001309	Eh
Two Electron Energy	1463.79240602	Eh
Potential Energy	-2014.05860957	Eh
Kinetic Energy	1004.00949211	Eh
Virial Ratio	2.00601551

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.06680	-7.03626	0.03054
y	5.53329	-6.60302	-1.06973
z	8.40057	-9.59480	-1.19423
μ [Debye]			4.07595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04911747	Eh
Dispersion correction	-0.0128877	Eh
Final Single Point Energy	-1009.9553044	Eh
Nuclear Repulsion	1065.4084896	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF20_orca
B	-0.587786	-0.880788	-1.142753
F	-1.879092	-0.711689	-1.662172
F	0.055080	0.385935	-1.068521
F	-0.724919	-1.377629	0.187287
O	0.232257	-1.736355	-1.952960
H	-0.244027	-2.527581	-2.208572
H	2.645543	0.682016	-1.735260
H	-0.696152	2.662370	1.612577
H	2.367911	-2.129357	0.773064
O	-1.319591	2.990026	-0.096135
H	-2.178429	2.517628	-0.051149
O	2.845490	-2.241213	-0.924293
H	3.235836	-1.361395	-1.062944
H	-0.779060	2.401667	-0.629694
H	1.969309	-2.167065	-1.341770
O	-0.423396	2.260024	2.460801
H	0.445062	1.875503	2.280967
O	3.421188	0.551691	-1.183356
H	3.092285	0.745523	-0.287296
O	1.954367	-1.905814	1.637807
H	1.016817	-2.041845	1.474198
O	-2.249749	0.206939	2.302107
H	-1.753604	-0.438898	1.789905
H	-1.603979	0.924955	2.481129
O	-3.482206	1.294757	0.091753
H	-3.183822	0.905868	0.942402
H	-3.203753	0.650244	-0.567518
O	1.857889	0.792527	1.189581
H	1.967280	-0.133293	1.506281
H	1.145554	0.715556	0.543347

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	1.422454
B1	F2	1.402092
B1	F4	1.426416
B1	O5	1.435584
O5	H6	0.958239
H7	O18	0.960837
H8	O16	0.977631
H9	O20	0.984261
O10	H14	0.960742
O10	H11	0.981217
O12	H15	0.973385
O12	H13	0.972458
O16	H17	0.966652
O18	H19	0.973998
O20	H21	0.961391
O22	H23	0.962089
O22	H24	0.982148
O25	H26	0.981770
O25	H27	0.963105
O28	H29	0.984585
O28	H30	0.964865

Total SCF energy

	Value	Units
Total Energy	-1010.04934001	Eh
Nuclear Repulsion	1065.85992469	Eh
Electronic Energy	-2075.90926470	Eh
One Electron Energy	-3540.14479484	Eh
Two Electron Energy	1464.23553014	Eh
Potential Energy	-2014.05696636	Eh
Kinetic Energy	1004.00762634	Eh
Virial Ratio	2.00601760

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.10930	-7.06977	0.03953
y	5.52982	-6.61578	-1.08596
z	8.38019	-9.57753	-1.19735
μ [Debye]			4.10995

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04934001	Eh
Dispersion correction	-0.0129019	Eh
Final Single Point Energy	-1009.9553033	Eh
Nuclear Repulsion	1065.85992469	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF20_orca
B	-0.590690	-0.883394	-1.141281
F	-1.881317	-0.713781	-1.661599
F	0.051189	0.383148	-1.063444
F	-0.728947	-1.383067	0.187863
O	0.230712	-1.737597	-1.951339
H	-0.246243	-2.526909	-2.211146
H	2.653302	0.684174	-1.738438
H	-0.696318	2.659232	1.614666
H	2.365612	-2.124644	0.777256
O	-1.319398	2.992698	-0.094671
H	-2.177832	2.519532	-0.049323
O	2.843513	-2.240108	-0.919748
H	3.237662	-1.362516	-1.061177
H	-0.778844	2.405036	-0.629167
H	1.969127	-2.165605	-1.340384
O	-0.420879	2.254132	2.460658
H	0.446913	1.870033	2.276566
O	3.425110	0.548346	-1.182126
H	3.094565	0.752855	-0.289050
O	1.950679	-1.900640	1.640948
H	1.012987	-2.034983	1.476341
O	-2.247717	0.201629	2.299627
H	-1.752908	-0.443505	1.785256
H	-1.602290	0.920330	2.477291
O	-3.479783	1.296379	0.094106
H	-3.180403	0.905260	0.943599
H	-3.202915	0.653186	-0.566968
O	1.861338	0.792968	1.181280
H	1.959802	-0.131732	1.505740
H	1.146306	0.719859	0.537448

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	1.422039
B1	F2	1.401862
B1	F4	1.426679
B1	O5	1.435464
O5	H6	0.958123
H7	O18	0.961051
H8	O16	0.977586
H9	O20	0.984028
O10	H14	0.960849
O10	H11	0.981250
O12	H15	0.973158
O12	H13	0.972380
O16	H17	0.966688
O18	H19	0.973996
O20	H21	0.961462
O22	H23	0.962087
O22	H24	0.982177
O25	H26	0.981958
O25	H27	0.963002
O28	H29	0.984906
O28	H30	0.964954

Total SCF energy

	Value	Units
Total Energy	-1010.04944722	Eh
Nuclear Repulsion	1066.10283596	Eh
Electronic Energy	-2076.15228318	Eh
One Electron Energy	-3540.64179804	Eh
Two Electron Energy	1464.48951487	Eh
Potential Energy	-2014.05959919	Eh
Kinetic Energy	1004.01015197	Eh
Virial Ratio	2.00601517

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.13194	-7.09378	0.03816
y	5.57339	-6.64112	-1.06773
z	8.35314	-9.56420	-1.21105
μ [Debye]			4.10495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04944722	Eh
Dispersion correction	-0.0129066	Eh
Final Single Point Energy	-1009.95530568	Eh
Nuclear Repulsion	1066.10283596	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF20_orca
B	-0.592439	-0.887596	-1.140691
F	-1.884002	-0.718312	-1.659521
F	0.049907	0.378914	-1.060530
F	-0.731513	-1.389231	0.187914
O	0.229704	-1.740316	-1.951707
H	-0.247328	-2.527710	-2.215101
H	2.662037	0.687967	-1.741929
H	-0.695707	2.655800	1.617241
H	2.362898	-2.116722	0.781796
O	-1.319892	2.998059	-0.092024
H	-2.176942	2.522466	-0.042793
O	2.841387	-2.239841	-0.915360
H	3.237058	-1.362702	-1.056242
H	-0.780854	2.411639	-0.629252
H	1.968901	-2.164058	-1.338260
O	-0.416287	2.245865	2.460059
H	0.451263	1.864253	2.270020
O	3.429843	0.547957	-1.181449
H	3.094234	0.751568	-0.289987
O	1.944376	-1.893809	1.644255
H	1.007569	-2.030210	1.475493
O	-2.247116	0.197921	2.296600
H	-1.752407	-0.447759	1.783004
H	-1.601667	0.916659	2.473949
O	-3.477141	1.299211	0.094808
H	-3.177974	0.904052	0.942469
H	-3.206732	0.654966	-0.566801
O	1.861272	0.797520	1.177638
H	1.963812	-0.126732	1.501425
H	1.146118	0.720496	0.533703

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	1.422351
B1	F2	1.402133
B1	F4	1.426944
B1	O5	1.435548
O5	H6	0.957562
H7	O18	0.960868
H8	O16	0.977990
H9	O20	0.984219
O10	H14	0.960762
O10	H11	0.981401
O12	H15	0.972532
O12	H13	0.972510
O16	H17	0.966636
O18	H19	0.974061
O20	H21	0.961610
O22	H23	0.961988
O22	H24	0.982162
O25	H26	0.981927
O25	H27	0.962237
O28	H29	0.984680
O28	H30	0.965417

Total SCF energy

	Value	Units
Total Energy	-1010.04947506	Eh
Nuclear Repulsion	1066.15799596	Eh
Electronic Energy	-2076.20747102	Eh
One Electron Energy	-3540.75445703	Eh
Two Electron Energy	1464.54698602	Eh
Potential Energy	-2014.06073237	Eh
Kinetic Energy	1004.01125731	Eh
Virial Ratio	2.00601409

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.15002	-7.11012	0.03990
y	5.61702	-6.68019	-1.06317
z	8.33027	-9.55541	-1.22514
μ [Debye]			4.12436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04947506	Eh
Dispersion correction	-0.01290825	Eh
Final Single Point Energy	-1009.95530372	Eh
Nuclear Repulsion	1066.15799596	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF20_orca
B	-0.593021	-0.890249	-1.140145
F	-1.884816	-0.721199	-1.658805
F	0.049214	0.376531	-1.058558
F	-0.732418	-1.393616	0.187867
O	0.229801	-1.741111	-1.952471
H	-0.246939	-2.527996	-2.217542
H	2.667755	0.688407	-1.744559
H	-0.692109	2.656059	1.618365
H	2.358279	-2.117722	0.782396
O	-1.320525	2.999734	-0.088608
H	-2.177940	2.524367	-0.045526
O	2.841105	-2.238784	-0.913206
H	3.235598	-1.361356	-1.055600
H	-0.780532	2.415749	-0.627557
H	1.968051	-2.164510	-1.335247
O	-0.415454	2.243207	2.460455
H	0.452394	1.862048	2.270919
O	3.433953	0.549396	-1.182107
H	3.094946	0.750184	-0.291189
O	1.942542	-1.888666	1.644689
H	1.005461	-2.027120	1.479433
O	-2.246900	0.196225	2.294649
H	-1.753667	-0.451259	1.781744
H	-1.598154	0.911161	2.475277
O	-3.477152	1.300687	0.095755
H	-3.177806	0.903106	0.942114
H	-3.207846	0.657459	-0.567023
O	1.861260	0.800555	1.173041
H	1.961488	-0.122631	1.500776
H	1.145823	0.721664	0.529379

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	1.422622
B1	F2	1.402255
B1	F4	1.427034
B1	O5	1.435575
O5	H6	0.957461
H7	O18	0.960591
H8	O16	0.977804
H9	O20	0.984303
O10	H14	0.960779
O10	H11	0.981321
O12	H15	0.972553
O12	H13	0.972513
O16	H17	0.966626
O18	H19	0.974154
O20	H21	0.961561
O22	H23	0.962074
O22	H24	0.982156
O25	H26	0.981836
O25	H27	0.962051
O28	H29	0.984748
O28	H30	0.965595

Total SCF energy

	Value	Units
Total Energy	-1010.04944795	Eh
Nuclear Repulsion	1066.12067669	Eh
Electronic Energy	-2076.17012464	Eh
One Electron Energy	-3540.69089397	Eh
Two Electron Energy	1464.52076933	Eh
Potential Energy	-2014.06192387	Eh
Kinetic Energy	1004.01247592	Eh
Virial Ratio	2.00601285

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.15387	-7.11799	0.03588
y	5.63533	-6.70421	-1.06888
z	8.32260	-9.54774	-1.22514
μ [Debye]			4.13365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04944795	Eh
Dispersion correction	-0.01290535	Eh
Final Single Point Energy	-1009.95530452	Eh
Nuclear Repulsion	1066.12067669	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF20_orca
B	-0.593906	-0.891307	-1.139235
F	-1.884967	-0.721812	-1.659054
F	0.047260	0.375772	-1.055992
F	-0.733423	-1.396503	0.188016
O	0.229670	-1.740632	-1.952292
H	-0.246917	-2.527610	-2.218418
H	2.672217	0.687781	-1.746960
H	-0.693321	2.655755	1.620596
H	2.356883	-2.116058	0.783578
O	-1.319936	2.999987	-0.088173
H	-2.177244	2.524467	-0.044608
O	2.839719	-2.238292	-0.911155
H	3.235505	-1.361871	-1.055744
H	-0.779109	2.414875	-0.625003
H	1.966783	-2.164760	-1.334388
O	-0.415256	2.243306	2.462073
H	0.452546	1.862621	2.270807
O	3.436304	0.548460	-1.181458
H	3.094873	0.752535	-0.292014
O	1.941515	-1.887705	1.646101
H	1.004063	-2.024409	1.481443
O	-2.245866	0.193021	2.294451
H	-1.753283	-0.452796	1.778803
H	-1.597973	0.908749	2.474319
O	-3.478103	1.300281	0.095907
H	-3.176239	0.905306	0.942688
H	-3.205260	0.658286	-0.567115
O	1.859188	0.801710	1.170692
H	1.960110	-0.122071	1.496808
H	1.146558	0.723238	0.524045

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	1.422502
B1	F2	1.402062
B1	F4	1.426984
B1	O5	1.435511
O5	H6	0.957754
H7	O18	0.960745
H8	O16	0.977506
H9	O20	0.984186
O10	H14	0.960748
O10	H11	0.981323
O12	H15	0.972908
O12	H13	0.972454
O16	H17	0.966739
O18	H19	0.974337
O20	H21	0.961570
O22	H23	0.962087
O22	H24	0.982031
O25	H26	0.981919
O25	H27	0.962392
O28	H29	0.984839
O28	H30	0.965480

Total SCF energy

	Value	Units
Total Energy	-1010.04947831	Eh
Nuclear Repulsion	1066.14761361	Eh
Electronic Energy	-2076.19709192	Eh
One Electron Energy	-3540.73512995	Eh
Two Electron Energy	1464.53803803	Eh
Potential Energy	-2014.06115578	Eh
Kinetic Energy	1004.01167747	Eh
Virial Ratio	2.00601368

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.16715	-7.12446	0.04269
y	5.65176	-6.71594	-1.06418
z	8.30665	-9.54418	-1.23753
μ [Debye]			4.15005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04947831	Eh
Dispersion correction	-0.01290771	Eh
Final Single Point Energy	-1009.95530497	Eh
Nuclear Repulsion	1066.14761361	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF20_orca
B	-0.593906	-0.891307	-1.139235
F	-1.884967	-0.721812	-1.659054
F	0.047260	0.375772	-1.055992
F	-0.733423	-1.396503	0.188016
O	0.229670	-1.740632	-1.952292
H	-0.246917	-2.527610	-2.218418
H	2.672217	0.687781	-1.746960
H	-0.693321	2.655755	1.620596
H	2.356883	-2.116058	0.783578
O	-1.319936	2.999987	-0.088173
H	-2.177244	2.524467	-0.044608
O	2.839719	-2.238292	-0.911155
H	3.235505	-1.361871	-1.055744
H	-0.779109	2.414875	-0.625003
H	1.966783	-2.164760	-1.334388
O	-0.415256	2.243306	2.462073
H	0.452546	1.862621	2.270807
O	3.436304	0.548460	-1.181458
H	3.094873	0.752535	-0.292014
O	1.941515	-1.887705	1.646101
H	1.004063	-2.024409	1.481443
O	-2.245866	0.193021	2.294451
H	-1.753283	-0.452796	1.778803
H	-1.597973	0.908749	2.474319
O	-3.478103	1.300281	0.095907
H	-3.176239	0.905306	0.942688
H	-3.205260	0.658286	-0.567115
O	1.859188	0.801710	1.170692
H	1.960110	-0.122071	1.496808
H	1.146558	0.723238	0.524045

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	1.422502
B1	F2	1.402062
B1	F4	1.426984
B1	O5	1.435511
O5	H6	0.957754
H7	O18	0.960745
H8	O16	0.977506
H9	O20	0.984186
O10	H14	0.960748
O10	H11	0.981323
O12	H15	0.972908
O12	H13	0.972454
O16	H17	0.966739
O18	H19	0.974337
O20	H21	0.961570
O22	H23	0.962087
O22	H24	0.982031
O25	H26	0.981919
O25	H27	0.962392
O28	H29	0.984839
O28	H30	0.965480

Total SCF energy

	Value	Units
Total Energy	-1010.04947026	Eh
Nuclear Repulsion	1066.14761361	Eh
Electronic Energy	-2076.19708387	Eh
One Electron Energy	-3540.73483454	Eh
Two Electron Energy	1464.53775067	Eh
Potential Energy	-2014.06066768	Eh
Kinetic Energy	1004.01119742	Eh
Virial Ratio	2.00601415

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.16715	-7.12447	0.04267
y	5.65176	-6.71604	-1.06428
z	8.30665	-9.54414	-1.23749
μ [Debye]			4.15013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04947026	Eh
Dispersion correction	-0.01290771	Eh
Final Single Point Energy	-1009.95529692	Eh
Nuclear Repulsion	1066.14761361	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/acidity/gas CONF20_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497878
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

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

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

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges