/9H2O/9Agua-BF3/acidity/water CONF24

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF24_orca
B	-0.632938	-1.000209	0.551630
F	0.558137	-1.047110	1.350034
F	-0.466598	-1.945780	-0.476337
F	-1.692182	-1.388408	1.379972
O	-0.889847	0.318689	0.044624
H	-0.344085	0.544904	-0.744741
H	-0.860195	0.272787	3.932044
H	-0.582818	1.703346	1.153140
H	1.197438	0.236255	-2.176968
O	-3.264133	0.176744	-1.414642
H	-2.491660	0.291114	-0.824948
O	3.131025	0.186631	0.596934
H	2.425256	-0.281685	1.058513
H	-3.681084	-0.628173	-1.092686
H	2.773652	1.095200	0.477632
O	-0.245535	2.392277	1.761036
H	-0.051936	1.893717	2.572433
O	0.086271	0.442634	3.847691
H	0.362601	-0.159230	3.144944
O	0.443753	0.856815	-2.265907
H	-0.220500	0.374480	-2.797187
O	2.013950	2.649993	0.244917
H	1.238820	2.602406	0.849075
H	1.635847	2.520921	-0.631472
O	-1.616210	-0.615607	-3.493076
H	-1.314453	-1.483542	-3.206412
H	-2.269724	-0.354636	-2.810412
O	2.499784	-0.941984	-1.814431
H	1.938444	-1.678615	-1.551882
H	2.793632	-0.547226	-0.962431

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	1.406588
B1	F4	1.399588
B1	O5	1.436158
B1	F2	1.434681
O5	H6	0.985965
H7	O18	0.965278
H8	O16	0.978736
H9	O20	0.980330
O10	H11	0.978537
O10	H14	0.961975
O12	H13	0.964616
O12	H15	0.983588
O16	H17	0.971806
O18	H19	0.965635
O20	H21	0.977823
O22	H24	0.963161
O22	H23	0.983920
O25	H26	0.962572
O25	H27	0.980417
O28	H30	0.983913
O28	H29	0.962632

Solvation input


CPCM Dielectric	-0.12321188Eh
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	-1010.14646244	Eh
Nuclear Repulsion	1069.16583394	Eh
Electronic Energy	-2079.31229638	Eh
One Electron Energy	-3547.42116229	Eh
Two Electron Energy	1468.10886591	Eh
Potential Energy	-2014.09917307	Eh
Kinetic Energy	1003.95271063	Eh
Virial Ratio	2.00616937

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	4.39270	-5.82841	-1.43570
y	10.91038	-12.68329	-1.77291
z	-6.21807	6.59415	0.37608
μ [Debye]			5.87694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14646244	Eh
Dispersion correction	-0.01310074	Eh
Final Single Point Energy	-1010.05512912	Eh
CPCM Dielectric	-0.12321188	Eh
Nuclear Repulsion	1069.16583394	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF24_orca
B	-0.628317	-1.004229	0.552655
F	0.563864	-1.045497	1.351771
F	-0.457329	-1.949922	-0.475227
F	-1.685093	-1.395906	1.382482
O	-0.892085	0.315176	0.045548
H	-0.346861	0.543298	-0.744250
H	-0.854259	0.274188	3.939362
H	-0.588927	1.710117	1.148626
H	1.194393	0.230885	-2.178417
O	-3.265373	0.179601	-1.417394
H	-2.495040	0.292666	-0.825325
O	3.131323	0.183195	0.598410
H	2.422049	-0.282101	1.056582
H	-3.685498	-0.625532	-1.099273
H	2.776144	1.093521	0.482941
O	-0.249049	2.395080	1.758952
H	-0.057265	1.888884	2.566604
O	0.089074	0.446309	3.851206
H	0.361844	-0.151032	3.143388
O	0.443244	0.854586	-2.262640
H	-0.223512	0.377409	-2.795517
O	2.016459	2.649481	0.249202
H	1.237754	2.601062	0.849030
H	1.641164	2.523438	-0.628444
O	-1.616742	-0.612601	-3.494786
H	-1.319621	-1.483066	-3.212328
H	-2.268953	-0.352581	-2.810626
O	2.499764	-0.942107	-1.815483
H	1.940384	-1.680183	-1.553157
H	2.791210	-0.547423	-0.962844

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	1.407165
B1	F4	1.399571
B1	O5	1.437901
B1	F2	1.435822
O5	H6	0.986453
H7	O18	0.962951
H8	O16	0.978360
H9	O20	0.979960
O10	H11	0.978132
O10	H14	0.962260
O12	H13	0.964101
O12	H15	0.983961
O16	H17	0.972274
O18	H19	0.965519
O20	H21	0.977865
O22	H24	0.962806
O22	H23	0.984134
O25	H26	0.962171
O25	H27	0.980339
O28	H30	0.983722
O28	H29	0.962537

Solvation input


CPCM Dielectric	-0.12331312Eh
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	-1010.14643353	Eh
Nuclear Repulsion	1068.77092655	Eh
Electronic Energy	-2078.91736008	Eh
One Electron Energy	-3546.62700895	Eh
Two Electron Energy	1467.70964887	Eh
Potential Energy	-2014.09965474	Eh
Kinetic Energy	1003.95322121	Eh
Virial Ratio	2.00616883

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	4.32373	-5.78682	-1.46309
y	10.94352	-12.71160	-1.76808
z	-6.24591	6.60025	0.35434
μ [Debye]			5.90238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14643353	Eh
Dispersion correction	-0.01309008	Eh
Final Single Point Energy	-1010.05520238	Eh
CPCM Dielectric	-0.12331312	Eh
Nuclear Repulsion	1068.77092655	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF24_orca
B	-0.618524	-1.014210	0.555032
F	0.576137	-1.045580	1.355049
F	-0.439775	-1.959266	-0.472884
F	-1.670168	-1.412895	1.387325
O	-0.893972	0.305068	0.046676
H	-0.349216	0.535101	-0.743706
H	-0.842577	0.280602	3.951404
H	-0.601486	1.712905	1.147526
H	1.192953	0.235011	-2.173124
O	-3.268820	0.185826	-1.422938
H	-2.499874	0.291790	-0.828570
O	3.131993	0.176119	0.601830
H	2.415408	-0.283637	1.054110
H	-3.695925	-0.619177	-1.113242
H	2.779042	1.087637	0.486186
O	-0.259874	2.402419	1.750423
H	-0.070188	1.897476	2.559987
O	0.095573	0.462216	3.848030
H	0.364674	-0.143118	3.145895
O	0.435933	0.851097	-2.259485
H	-0.224183	0.367112	-2.794312
O	2.022553	2.649118	0.261522
H	1.238633	2.599186	0.854826
H	1.651118	2.527773	-0.618119
O	-1.622368	-0.605260	-3.501657
H	-1.329631	-1.477497	-3.221132
H	-2.272359	-0.344085	-2.815754
O	2.497710	-0.941794	-1.818657
H	1.941670	-1.682354	-1.556375
H	2.790392	-0.550859	-0.964920

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	1.407726
B1	F4	1.399148
B1	O5	1.440414
B1	F2	1.438133
O5	H6	0.987106
H7	O18	0.961143
H8	O16	0.977555
H9	O20	0.979847
O10	H11	0.977640
O10	H14	0.962476
O12	H13	0.964068
O12	H15	0.984283
O16	H17	0.972801
O18	H19	0.965318
O20	H21	0.977770
O22	H24	0.962526
O22	H23	0.984395
O25	H26	0.961866
O25	H27	0.980390
O28	H30	0.983545
O28	H29	0.962498

Solvation input


CPCM Dielectric	-0.12367456Eh
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	-1010.14626647	Eh
Nuclear Repulsion	1067.94089255	Eh
Electronic Energy	-2078.08715902	Eh
One Electron Energy	-3544.98572127	Eh
Two Electron Energy	1466.89856225	Eh
Potential Energy	-2014.09512091	Eh
Kinetic Energy	1003.94885445	Eh
Virial Ratio	2.00617304

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	4.20561	-5.69428	-1.48867
y	11.01303	-12.78959	-1.77656
z	-6.26844	6.62688	0.35844
μ [Debye]			5.96147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14626647	Eh
Dispersion correction	-0.0130658	Eh
Final Single Point Energy	-1010.05521269	Eh
CPCM Dielectric	-0.12367456	Eh
Nuclear Repulsion	1067.94089255	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF24_orca
B	-0.611480	-1.022157	0.557058
F	0.585553	-1.046613	1.355980
F	-0.428048	-1.964886	-0.471984
F	-1.658011	-1.428219	1.391320
O	-0.895206	0.296152	0.049318
H	-0.351993	0.528126	-0.741926
H	-0.834149	0.285106	3.961878
H	-0.607162	1.717392	1.142774
H	1.187195	0.227226	-2.173655
O	-3.269893	0.190526	-1.426862
H	-2.503159	0.285149	-0.827824
O	3.131099	0.170176	0.605299
H	2.408721	-0.288188	1.050800
H	-3.706093	-0.613318	-1.126778
H	2.781760	1.083450	0.493447
O	-0.269673	2.408574	1.745750
H	-0.078436	1.902817	2.554615
O	0.101215	0.476479	3.844705
H	0.368346	-0.131647	3.144204
O	0.432396	0.846676	-2.254781
H	-0.229853	0.369418	-2.793294
O	2.026888	2.648037	0.274487
H	1.235629	2.601059	0.858508
H	1.663379	2.534565	-0.609746
O	-1.624608	-0.599069	-3.505869
H	-1.339232	-1.475211	-3.229223
H	-2.275569	-0.337414	-2.820906
O	2.499303	-0.941967	-1.820872
H	1.944752	-1.683831	-1.558757
H	2.791250	-0.551669	-0.966791

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	1.407591
B1	F4	1.398609
B1	O5	1.440916
B1	F2	1.439362
O5	H6	0.987400
H7	O18	0.961904
H8	O16	0.977349
H9	O20	0.979807
O10	H11	0.977589
O10	H14	0.962541
O12	H13	0.964572
O12	H15	0.984184
O16	H17	0.972946
O18	H19	0.965338
O20	H21	0.977929
O22	H24	0.962747
O22	H23	0.984570
O25	H26	0.962080
O25	H27	0.980504
O28	H30	0.983372
O28	H29	0.962597

Solvation input


CPCM Dielectric	-0.12395095Eh
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	-1010.14622350	Eh
Nuclear Repulsion	1067.41847418	Eh
Electronic Energy	-2077.56469768	Eh
One Electron Energy	-3543.98024844	Eh
Two Electron Energy	1466.41555077	Eh
Potential Energy	-2014.09058894	Eh
Kinetic Energy	1003.94436544	Eh
Virial Ratio	2.00617749

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	4.10761	-5.63060	-1.52299
y	11.07462	-12.85182	-1.77719
z	-6.29911	6.63857	0.33946
μ [Debye]			6.01131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.1462235	Eh
Dispersion correction	-0.01304543	Eh
Final Single Point Energy	-1010.05521742	Eh
CPCM Dielectric	-0.12395095	Eh
Nuclear Repulsion	1067.41847418	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF24_orca
B	-0.601944	-1.035280	0.559467
F	0.598571	-1.050813	1.355467
F	-0.413209	-1.972989	-0.472334
F	-1.639691	-1.454310	1.396897
O	-0.897601	0.280625	0.055033
H	-0.358045	0.516295	-0.737934
H	-0.819641	0.293375	3.977283
H	-0.616643	1.722170	1.134752
H	1.181063	0.220620	-2.172745
O	-3.271331	0.197374	-1.431293
H	-2.507127	0.272400	-0.825748
O	3.127283	0.161019	0.610793
H	2.396862	-0.298404	1.043690
H	-3.720961	-0.604738	-1.146601
H	2.785062	1.077742	0.508009
O	-0.284196	2.416632	1.736655
H	-0.093612	1.914189	2.547963
O	0.110710	0.502047	3.836873
H	0.375817	-0.108717	3.137831
O	0.424039	0.838372	-2.247801
H	-0.236851	0.365275	-2.792115
O	2.035520	2.649305	0.298016
H	1.232776	2.602198	0.866433
H	1.688054	2.550600	-0.595011
O	-1.630328	-0.588553	-3.512987
H	-1.355845	-1.471190	-3.244479
H	-2.280862	-0.326395	-2.827587
O	2.502089	-0.941891	-1.824459
H	1.951802	-1.687519	-1.563462
H	2.793288	-0.552674	-0.969864

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	1.406959
B1	F4	1.397782
B1	O5	1.439956
B1	F2	1.440518
O5	H6	0.987653
H7	O18	0.963749
H8	O16	0.977285
H9	O20	0.979967
O10	H11	0.977917
O10	H14	0.962601
O12	H13	0.965393
O12	H15	0.983901
O16	H17	0.973135
O18	H19	0.965388
O20	H21	0.978199
O22	H24	0.963313
O22	H23	0.984741
O25	H26	0.962541
O25	H27	0.980660
O28	H30	0.983168
O28	H29	0.962755

Solvation input


CPCM Dielectric	-0.12452059Eh
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	-1010.14618240	Eh
Nuclear Repulsion	1066.68644526	Eh
Electronic Energy	-2076.83262766	Eh
One Electron Energy	-3542.58878876	Eh
Two Electron Energy	1465.75616110	Eh
Potential Energy	-2014.08640324	Eh
Kinetic Energy	1003.94022084	Eh
Virial Ratio	2.00618160

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.98157	-5.54090	-1.55933
y	11.17962	-12.95737	-1.77775
z	-6.33489	6.64967	0.31478
μ [Debye]			6.06365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.1461824	Eh
Dispersion correction	-0.01301261	Eh
Final Single Point Energy	-1010.05520445	Eh
CPCM Dielectric	-0.12452059	Eh
Nuclear Repulsion	1066.68644526	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF24_orca
B	-0.601496	-1.039879	0.558655
F	0.599287	-1.055442	1.353633
F	-0.412858	-1.975138	-0.474864
F	-1.637124	-1.463084	1.396350
O	-0.898631	0.275002	0.057048
H	-0.360459	0.511980	-0.736330
H	-0.815675	0.300850	3.974271
H	-0.617917	1.720099	1.132335
H	1.178544	0.217256	-2.172309
O	-3.271492	0.197789	-1.430848
H	-2.507489	0.269058	-0.824828
O	3.123817	0.158872	0.612882
H	2.392654	-0.302618	1.042213
H	-3.722628	-0.603638	-1.148355
H	2.783842	1.076225	0.512099
O	-0.288076	2.416911	1.733006
H	-0.095646	1.918815	2.546613
O	0.113797	0.509984	3.834031
H	0.380516	-0.099595	3.134612
O	0.421663	0.835290	-2.245729
H	-0.240170	0.364028	-2.790707
O	2.038848	2.651954	0.308097
H	1.232347	2.604416	0.870709
H	1.699138	2.559181	-0.588346
O	-1.632678	-0.585625	-3.514280
H	-1.360348	-1.469813	-3.249082
H	-2.282962	-0.324056	-2.828347
O	2.505158	-0.941436	-1.825411
H	1.956207	-1.688555	-1.565967
H	2.794911	-0.552060	-0.970438

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	1.406576
B1	F4	1.397627
B1	O5	1.438336
B1	F2	1.440178
O5	H6	0.987541
H7	O18	0.962976
H8	O16	0.977317
H9	O20	0.979911
O10	H11	0.977773
O10	H14	0.962087
O12	H13	0.965348
O12	H15	0.983502
O16	H17	0.973183
O18	H19	0.965356
O20	H21	0.978321
O22	H24	0.963130
O22	H23	0.984498
O25	H26	0.962435
O25	H27	0.980710
O28	H30	0.983132
O28	H29	0.962728

Solvation input


CPCM Dielectric	-0.12465588Eh
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	-1010.14616206	Eh
Nuclear Repulsion	1066.56153195	Eh
Electronic Energy	-2076.70769401	Eh
One Electron Energy	-3542.34652206	Eh
Two Electron Energy	1465.63882804	Eh
Potential Energy	-2014.09321872	Eh
Kinetic Energy	1003.94705666	Eh
Virial Ratio	2.00617473

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.97682	-5.53477	-1.55794
y	11.22757	-12.99313	-1.76556
z	-6.33301	6.63698	0.30398
μ [Debye]			6.03471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14616206	Eh
Dispersion correction	-0.01300451	Eh
Final Single Point Energy	-1010.05520224	Eh
CPCM Dielectric	-0.12465588	Eh
Nuclear Repulsion	1066.56153195	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF24_orca
B	-0.607609	-1.040940	0.554882
F	0.590802	-1.062610	1.350979
F	-0.421855	-1.975702	-0.479659
F	-1.646581	-1.462091	1.390150
O	-0.898836	0.274234	0.056154
H	-0.360246	0.510883	-0.736497
H	-0.813869	0.305611	3.967015
H	-0.614911	1.716358	1.128936
H	1.180013	0.219445	-2.171593
O	-3.270937	0.193979	-1.426451
H	-2.506805	0.269967	-0.821903
O	3.118013	0.160160	0.612909
H	2.391479	-0.303591	1.045839
H	-3.717547	-0.608025	-1.139799
H	2.779295	1.077860	0.514140
O	-0.285098	2.413115	1.729765
H	-0.092173	1.918326	2.545018
O	0.115626	0.513303	3.828429
H	0.383994	-0.099048	3.132192
O	0.421463	0.834845	-2.246557
H	-0.239579	0.360816	-2.790030
O	2.041102	2.657939	0.312290
H	1.236069	2.608298	0.875590
H	1.703870	2.565181	-0.583707
O	-1.634177	-0.586731	-3.511808
H	-1.358409	-1.469318	-3.246846
H	-2.284015	-0.326268	-2.825066
O	2.508896	-0.940280	-1.825462
H	1.960315	-1.688231	-1.568337
H	2.796765	-0.550709	-0.969852

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	1.406613
B1	F4	1.398036
B1	O5	1.436393
B1	F2	1.438899
O5	H6	0.987106
H7	O18	0.962446
H8	O16	0.977365
H9	O20	0.979661
O10	H11	0.977318
O10	H14	0.961686
O12	H13	0.964544
O12	H15	0.983188
O16	H17	0.972972
O18	H19	0.965267
O20	H21	0.978286
O22	H24	0.961842
O22	H23	0.983793
O25	H26	0.961880
O25	H27	0.980686
O28	H30	0.983210
O28	H29	0.962541

Solvation input


CPCM Dielectric	-0.12463219Eh
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	-1010.14621147	Eh
Nuclear Repulsion	1066.80140894	Eh
Electronic Energy	-2076.94762042	Eh
One Electron Energy	-3542.82924972	Eh
Two Electron Energy	1465.88162930	Eh
Potential Energy	-2014.11306480	Eh
Kinetic Energy	1003.96685333	Eh
Virial Ratio	2.00615494

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	4.06088	-5.58885	-1.52797
y	11.24597	-13.00487	-1.75890
z	-6.28649	6.61053	0.32404
μ [Debye]			5.97913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14621147	Eh
Dispersion correction	-0.01300864	Eh
Final Single Point Energy	-1010.05525482	Eh
CPCM Dielectric	-0.12463219	Eh
Nuclear Repulsion	1066.80140894	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF24_orca
B	-0.607161	-1.048184	0.553116
F	0.591222	-1.068992	1.349352
F	-0.419519	-1.980788	-0.483274
F	-1.644983	-1.473775	1.387973
O	-0.900823	0.266786	0.057130
H	-0.363183	0.505133	-0.735704
H	-0.804407	0.312554	3.969949
H	-0.617819	1.715023	1.123516
H	1.178515	0.218163	-2.170395
O	-3.272189	0.195049	-1.425020
H	-2.508715	0.264245	-0.818679
O	3.112697	0.156171	0.617134
H	2.382906	-0.308259	1.043966
H	-3.722798	-0.607049	-1.143745
H	2.778097	1.075525	0.521337
O	-0.290606	2.414547	1.722272
H	-0.096863	1.923195	2.539618
O	0.122238	0.527421	3.820866
H	0.389695	-0.089019	3.127984
O	0.418033	0.831058	-2.243843
H	-0.241696	0.356796	-2.788858
O	2.047708	2.661937	0.327472
H	1.235387	2.611526	0.880771
H	1.721711	2.580080	-0.574057
O	-1.637677	-0.582470	-3.512471
H	-1.366205	-1.467892	-3.252333
H	-2.286820	-0.322593	-2.824768
O	2.512907	-0.938919	-1.826653
H	1.967354	-1.690026	-1.572349
H	2.798094	-0.550454	-0.969639

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	1.406792
B1	F4	1.398281
B1	O5	1.435753
B1	F2	1.438939
O5	H6	0.987143
H7	O18	0.962842
H8	O16	0.977195
H9	O20	0.979473
O10	H11	0.977410
O10	H14	0.962042
O12	H13	0.964612
O12	H15	0.983029
O16	H17	0.973148
O18	H19	0.965203
O20	H21	0.978370
O22	H24	0.962148
O22	H23	0.984148
O25	H26	0.961946
O25	H27	0.980744
O28	H30	0.983214
O28	H29	0.962528

Solvation input


CPCM Dielectric	-0.12495766Eh
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	-1010.14619154	Eh
Nuclear Repulsion	1066.51317720	Eh
Electronic Energy	-2076.65936873	Eh
One Electron Energy	-3542.28717837	Eh
Two Electron Energy	1465.62780964	Eh
Potential Energy	-2014.11037343	Eh
Kinetic Energy	1003.96418189	Eh
Virial Ratio	2.00615760

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	4.05407	-5.58226	-1.52819
y	11.30892	-13.06448	-1.75556
z	-6.27475	6.59495	0.32020
μ [Debye]			5.97180

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14619154	Eh
Dispersion correction	-0.01299468	Eh
Final Single Point Energy	-1010.05526159	Eh
CPCM Dielectric	-0.12495766	Eh
Nuclear Repulsion	1066.5131772	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF24_orca
B	-0.607161	-1.048184	0.553116
F	0.591222	-1.068992	1.349352
F	-0.419519	-1.980788	-0.483274
F	-1.644983	-1.473775	1.387973
O	-0.900823	0.266786	0.057130
H	-0.363183	0.505133	-0.735704
H	-0.804407	0.312554	3.969949
H	-0.617819	1.715023	1.123516
H	1.178515	0.218163	-2.170395
O	-3.272189	0.195049	-1.425020
H	-2.508715	0.264245	-0.818679
O	3.112697	0.156171	0.617134
H	2.382906	-0.308259	1.043966
H	-3.722798	-0.607049	-1.143745
H	2.778097	1.075525	0.521337
O	-0.290606	2.414547	1.722272
H	-0.096863	1.923195	2.539618
O	0.122238	0.527421	3.820866
H	0.389695	-0.089019	3.127984
O	0.418033	0.831058	-2.243843
H	-0.241696	0.356796	-2.788858
O	2.047708	2.661937	0.327472
H	1.235387	2.611526	0.880771
H	1.721711	2.580080	-0.574057
O	-1.637677	-0.582470	-3.512471
H	-1.366205	-1.467892	-3.252333
H	-2.286820	-0.322593	-2.824768
O	2.512907	-0.938919	-1.826653
H	1.967354	-1.690026	-1.572349
H	2.798094	-0.550454	-0.969639

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	1.406792
B1	F4	1.398281
B1	O5	1.435753
B1	F2	1.438939
O5	H6	0.987143
H7	O18	0.962842
H8	O16	0.977195
H9	O20	0.979473
O10	H11	0.977410
O10	H14	0.962042
O12	H13	0.964612
O12	H15	0.983029
O16	H17	0.973148
O18	H19	0.965203
O20	H21	0.978370
O22	H24	0.962148
O22	H23	0.984148
O25	H26	0.961946
O25	H27	0.980744
O28	H30	0.983214
O28	H29	0.962528

Solvation input


CPCM Dielectric	-0.12495677Eh
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	-1010.14615790	Eh
Nuclear Repulsion	1066.51317720	Eh
Electronic Energy	-2076.65933510	Eh
One Electron Energy	-3542.28512606	Eh
Two Electron Energy	1465.62579096	Eh
Potential Energy	-2014.10820976	Eh
Kinetic Energy	1003.96205185	Eh
Virial Ratio	2.00615970

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	4.05407	-5.58228	-1.52821
y	11.30892	-13.06435	-1.75543
z	-6.27475	6.59499	0.32024
μ [Debye]			5.97160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.1461579	Eh
Dispersion correction	-0.01299468	Eh
Final Single Point Energy	-1010.05522796	Eh
CPCM Dielectric	-0.12495677	Eh
Nuclear Repulsion	1066.5131772	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/acidity/water CONF24_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497804
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