/9H2O/9Agua-BF3/acidity/water CONF53

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF53_orca
B	-1.209746	-1.369013	0.070898
F	-0.140185	-1.981064	0.767715
F	-2.406264	-1.999434	0.452027
F	-1.274555	-0.006666	0.462565
O	-1.006279	-1.400118	-1.359433
H	-1.178234	-2.270562	-1.733508
H	0.809570	1.266504	3.136995
H	0.608911	0.995253	-3.009392
H	2.019701	-0.222731	-1.879764
O	0.613805	2.349067	-0.401630
H	0.388391	2.228653	-1.353752
O	2.853911	0.650703	-0.576783
H	2.140003	1.307288	-0.463493
H	0.060717	1.700464	0.050143
H	2.812242	0.105990	0.233972
O	0.071412	1.812304	-3.034590
H	-0.845563	1.484672	-2.952589
O	1.708498	1.617961	2.962060
H	1.610602	2.110975	2.138124
O	1.475737	-0.595608	-2.606702
H	0.685522	-0.941059	-2.160278
O	-0.757512	0.415611	3.306695
H	-1.013243	0.357863	2.374288
H	-0.440387	-0.469775	3.519176
O	-2.449048	0.630664	-2.635184
H	-2.807302	1.126975	-1.892153
H	-2.012105	-0.135609	-2.217337
O	2.582040	-0.746011	1.822930
H	1.744898	-1.179318	1.624396
H	2.320165	0.075185	2.292459

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	1.419011
B1	F3	1.405114
B1	F2	1.415670
B1	O5	1.445065
O5	H6	0.962898
H7	O18	0.980916
H8	O16	0.978321
H9	O20	0.981516
O10	H11	0.985823
O10	H14	0.964723
O12	H13	0.976526
O12	H15	0.977636
O16	H17	0.977195
O18	H19	0.965151
O20	H21	0.971118
O22	H23	0.968564
O22	H24	0.964171
O25	H26	0.962687
O25	H27	0.976058
O28	H30	0.981529
O28	H29	0.963316

Solvation input


CPCM Dielectric	-0.13095512Eh
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	-1010.14471627	Eh
Nuclear Repulsion	1053.44584111	Eh
Electronic Energy	-2063.59055739	Eh
One Electron Energy	-3514.85955520	Eh
Two Electron Energy	1451.26899782	Eh
Potential Energy	-2014.06006458	Eh
Kinetic Energy	1003.91534831	Eh
Virial Ratio	2.00620507

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.85561	-12.99481	-2.13919
y	12.26825	-13.16647	-0.89822
z	-3.25562	4.55276	1.29714
μ [Debye]			6.75636

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14471627	Eh
Dispersion correction	-0.01273531	Eh
Final Single Point Energy	-1010.05478664	Eh
CPCM Dielectric	-0.13095512	Eh
Nuclear Repulsion	1053.44584111	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF53_orca
B	-1.203182	-1.375090	0.072718
F	-0.139322	-1.996825	0.766050
F	-2.403036	-1.988360	0.461261
F	-1.249428	-0.011728	0.463771
O	-1.007361	-1.406718	-1.358694
H	-1.182999	-2.276294	-1.732788
H	0.806379	1.269241	3.132244
H	0.610221	0.997410	-3.009806
H	2.017503	-0.221493	-1.878066
O	0.609031	2.351381	-0.400247
H	0.392771	2.234415	-1.353779
O	2.852378	0.652942	-0.576923
H	2.137003	1.307882	-0.461913
H	0.052310	1.703025	0.044122
H	2.810159	0.106616	0.232715
O	0.072929	1.814422	-3.032746
H	-0.844107	1.486150	-2.954958
O	1.708010	1.613113	2.961696
H	1.615386	2.115595	2.145483
O	1.473867	-0.593046	-2.605761
H	0.684955	-0.941996	-2.160072
O	-0.755476	0.419525	3.308291
H	-1.014086	0.355484	2.379378
H	-0.442011	-0.465738	3.521861
O	-2.444729	0.630930	-2.636140
H	-2.803655	1.127434	-1.894147
H	-2.010394	-0.136229	-2.217340
O	2.573579	-0.747651	1.817488
H	1.735476	-1.177832	1.616088
H	2.313532	0.072606	2.288012

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	1.419090
B1	F3	1.402396
B1	F2	1.413882
B1	O5	1.445090
O5	H6	0.962786
H7	O18	0.979935
H8	O16	0.978119
H9	O20	0.981393
O10	H11	0.984720
O10	H14	0.963207
O12	H13	0.976696
O12	H15	0.977634
O16	H17	0.977123
O18	H19	0.962949
O20	H21	0.970972
O22	H23	0.966364
O22	H24	0.963101
O25	H26	0.962236
O25	H27	0.975999
O28	H30	0.980734
O28	H29	0.963345

Solvation input


CPCM Dielectric	-0.13065877Eh
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	-1010.14498960	Eh
Nuclear Repulsion	1054.02061922	Eh
Electronic Energy	-2064.16560883	Eh
One Electron Energy	-3516.02941677	Eh
Two Electron Energy	1451.86380794	Eh
Potential Energy	-2014.08646988	Eh
Kinetic Energy	1003.94148027	Eh
Virial Ratio	2.00617915

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.77572	-12.93385	-2.15813
y	12.30904	-13.20562	-0.89658
z	-3.28405	4.57327	1.28923
μ [Debye]			6.78402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.1449896	Eh
Dispersion correction	-0.01274078	Eh
Final Single Point Energy	-1010.05498091	Eh
CPCM Dielectric	-0.13065877	Eh
Nuclear Repulsion	1054.02061922	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF53_orca
B	-1.185962	-1.393356	0.078911
F	-0.137704	-2.048009	0.760440
F	-2.399183	-1.957814	0.484697
F	-1.177888	-0.026556	0.467881
O	-1.009454	-1.427498	-1.355276
H	-1.195094	-2.294812	-1.729548
H	0.803846	1.269144	3.129913
H	0.615588	1.004027	-3.007466
H	2.011127	-0.215982	-1.876199
O	0.599048	2.362796	-0.403694
H	0.389870	2.248132	-1.357305
O	2.846393	0.659694	-0.577792
H	2.129991	1.312978	-0.459132
H	0.039745	1.715055	0.034711
H	2.800235	0.108676	0.228730
O	0.079250	1.821245	-3.037320
H	-0.837776	1.493787	-2.955551
O	1.708707	1.604636	2.963910
H	1.622288	2.125892	2.161553
O	1.468790	-0.588737	-2.604137
H	0.682017	-0.943051	-2.159429
O	-0.755485	0.430783	3.314061
H	-1.010471	0.354837	2.387502
H	-0.445802	-0.453648	3.532126
O	-2.431218	0.630446	-2.638323
H	-2.792028	1.128150	-1.898660
H	-2.002097	-0.138032	-2.217124
O	2.548639	-0.751891	1.801101
H	1.709632	-1.177713	1.593645
H	2.290716	0.066009	2.275453

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	1.421093
B1	F3	1.398278
B1	F2	1.411346
B1	O5	1.445411
O5	H6	0.962692
H7	O18	0.979227
H8	O16	0.977954
H9	O20	0.981310
O10	H11	0.982994
O10	H14	0.961555
O12	H13	0.976776
O12	H15	0.977870
O16	H17	0.977165
O18	H19	0.960704
O20	H21	0.970729
O22	H23	0.964001
O22	H24	0.962120
O25	H26	0.961766
O25	H27	0.975762
O28	H30	0.980048
O28	H29	0.963481

Solvation input


CPCM Dielectric	-0.13080898Eh
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	-1010.14512479	Eh
Nuclear Repulsion	1054.71940991	Eh
Electronic Energy	-2064.86453470	Eh
One Electron Energy	-3517.46414857	Eh
Two Electron Energy	1452.59961387	Eh
Potential Energy	-2014.13066798	Eh
Kinetic Energy	1003.98554319	Eh
Virial Ratio	2.00613513

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.56586	-12.76863	-2.20277
y	12.43944	-13.33024	-0.89080
z	-3.33532	4.63735	1.30204
μ [Debye]			6.88683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14512479	Eh
Dispersion correction	-0.01274922	Eh
Final Single Point Energy	-1010.05506258	Eh
CPCM Dielectric	-0.13080898	Eh
Nuclear Repulsion	1054.71940991	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF53_orca
B	-1.147332	-1.426741	0.092899
F	-0.132890	-2.153841	0.752674
F	-2.392034	-1.887965	0.537963
F	-1.019458	-0.052724	0.474083
O	-1.010338	-1.472167	-1.346494
H	-1.218593	-2.335898	-1.717818
H	0.795382	1.269852	3.133042
H	0.626043	1.018386	-3.010174
H	1.996112	-0.203928	-1.872055
O	0.577865	2.393297	-0.407404
H	0.393233	2.280667	-1.365466
O	2.830896	0.676027	-0.580825
H	2.116525	1.330681	-0.459432
H	0.020742	1.733114	0.013624
H	2.771506	0.115108	0.219100
O	0.090314	1.835870	-3.045530
H	-0.826120	1.505891	-2.966530
O	1.708984	1.583812	2.971296
H	1.633378	2.146931	2.195828
O	1.457877	-0.577638	-2.602653
H	0.675550	-0.946775	-2.162218
O	-0.762197	0.450225	3.324646
H	-0.997420	0.352804	2.395359
H	-0.456884	-0.431391	3.559920
O	-2.402806	0.627695	-2.638602
H	-2.767041	1.127164	-1.902146
H	-1.982568	-0.143575	-2.214792
O	2.492687	-0.765197	1.763412
H	1.649955	-1.180687	1.548747
H	2.244375	0.050195	2.247047

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	1.431634
B1	F3	1.400033
B1	F2	1.411761
B1	O5	1.446611
O5	H6	0.962955
H7	O18	0.979490
H8	O16	0.978026
H9	O20	0.981392
O10	H11	0.982170
O10	H14	0.960985
O12	H13	0.976542
O12	H15	0.978794
O16	H17	0.977230
O18	H19	0.961338
O20	H21	0.970711
O22	H23	0.963533
O22	H24	0.962194
O25	H26	0.961511
O25	H27	0.975229
O28	H30	0.980013
O28	H29	0.963800

Solvation input


CPCM Dielectric	-0.13092556Eh
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	-1010.14492171	Eh
Nuclear Repulsion	1055.60112753	Eh
Electronic Energy	-2065.74604924	Eh
One Electron Energy	-3519.31625766	Eh
Two Electron Energy	1453.57020842	Eh
Potential Energy	-2014.09393593	Eh
Kinetic Energy	1003.94901422	Eh
Virial Ratio	2.00617154

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.11853	-12.38539	-2.26686
y	12.67288	-13.55719	-0.88431
z	-3.47100	4.76950	1.29850
μ [Debye]			7.01038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14492171	Eh
Dispersion correction	-0.012774	Eh
Final Single Point Energy	-1010.05483011	Eh
CPCM Dielectric	-0.13092556	Eh
Nuclear Repulsion	1055.60112753	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF53_orca
B	-1.162104	-1.408669	0.088644
F	-0.128906	-2.094811	0.759151
F	-2.385894	-1.925853	0.519764
F	-1.096396	-0.039345	0.470065
O	-1.009855	-1.451811	-1.347826
H	-1.202171	-2.319565	-1.717420
H	0.800210	1.266983	3.137785
H	0.621893	1.012057	-3.010775
H	2.001475	-0.208678	-1.875095
O	0.589249	2.385880	-0.408349
H	0.390985	2.268644	-1.364034
O	2.835650	0.669013	-0.580467
H	2.123482	1.326422	-0.462230
H	0.037772	1.726041	0.023118
H	2.777518	0.111074	0.221241
O	0.086275	1.829857	-3.044947
H	-0.830295	1.501006	-2.962517
O	1.709497	1.590872	2.969516
H	1.626179	2.133659	2.180677
O	1.461843	-0.583106	-2.604430
H	0.677100	-0.944823	-2.162321
O	-0.763311	0.440390	3.319287
H	-0.997572	0.353510	2.386974
H	-0.454717	-0.441552	3.551974
O	-2.414284	0.628496	-2.637185
H	-2.775994	1.126857	-1.898209
H	-1.989983	-0.142121	-2.216176
O	2.509908	-0.762931	1.775853
H	1.667602	-1.182168	1.567745
H	2.260570	0.053845	2.257810

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	1.422971
B1	F3	1.396784
B1	F2	1.409918
B1	O5	1.445160
O5	H6	0.962591
H7	O18	0.979807
H8	O16	0.978188
H9	O20	0.981493
O10	H11	0.983050
O10	H14	0.962122
O12	H13	0.976396
O12	H15	0.978474
O16	H17	0.977261
O18	H19	0.961159
O20	H21	0.970629
O22	H23	0.965212
O22	H24	0.962910
O25	H26	0.961916
O25	H27	0.975259
O28	H30	0.980599
O28	H29	0.963612

Solvation input


CPCM Dielectric	-0.13100085Eh
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	-1010.14539122	Eh
Nuclear Repulsion	1055.69393021	Eh
Electronic Energy	-2065.83932143	Eh
One Electron Energy	-3519.44650650	Eh
Two Electron Energy	1453.60718508	Eh
Potential Energy	-2014.12091501	Eh
Kinetic Energy	1003.97552379	Eh
Virial Ratio	2.00614544

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.30409	-12.53203	-2.22795
y	12.54331	-13.43427	-0.89096
z	-3.42282	4.73128	1.30847
μ [Debye]			6.94690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14539122	Eh
Dispersion correction	-0.01277039	Eh
Final Single Point Energy	-1010.05511063	Eh
CPCM Dielectric	-0.13100085	Eh
Nuclear Repulsion	1055.69393021	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF53_orca
B	-1.149732	-1.409688	0.093832
F	-0.120406	-2.105097	0.760423
F	-2.375423	-1.911901	0.538063
F	-1.063574	-0.039197	0.467907
O	-1.008670	-1.460567	-1.343092
H	-1.202786	-2.330039	-1.707727
H	0.798554	1.264099	3.143891
H	0.624014	1.014998	-3.012649
H	1.997096	-0.204803	-1.875875
O	0.587159	2.397476	-0.412442
H	0.390414	2.277711	-1.368400
O	2.830476	0.672785	-0.581985
H	2.122378	1.334514	-0.465415
H	0.042353	1.730606	0.017972
H	2.763416	0.110624	0.216529
O	0.088691	1.833045	-3.050094
H	-0.827468	1.503656	-2.964566
O	1.709321	1.583217	2.972870
H	1.625441	2.134224	2.189156
O	1.459120	-0.580929	-2.605774
H	0.675329	-0.945883	-2.164706
O	-0.768978	0.441070	3.319373
H	-0.985428	0.348798	2.382064
H	-0.461730	-0.438742	3.563883
O	-2.407664	0.626034	-2.635661
H	-2.769131	1.124507	-1.896473
H	-1.984878	-0.145466	-2.215341
O	2.488608	-0.769199	1.763848
H	1.643381	-1.183628	1.557101
H	2.245838	0.046921	2.250946

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	1.423236
B1	F3	1.397096
B1	F2	1.409769
B1	O5	1.444728
O5	H6	0.962612
H7	O18	0.980092
H8	O16	0.978353
H9	O20	0.981652
O10	H11	0.983315
O10	H14	0.962697
O12	H13	0.976154
O12	H15	0.978850
O16	H17	0.977323
O18	H19	0.961692
O20	H21	0.970598
O22	H23	0.966392
O22	H24	0.963460
O25	H26	0.962046
O25	H27	0.975002
O28	H30	0.980945
O28	H29	0.963797

Solvation input


CPCM Dielectric	-0.13116994Eh
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	-1010.14565090	Eh
Nuclear Repulsion	1056.47514911	Eh
Electronic Energy	-2066.62080001	Eh
One Electron Energy	-3521.01644163	Eh
Two Electron Energy	1454.39564162	Eh
Potential Energy	-2014.11394931	Eh
Kinetic Energy	1003.96829841	Eh
Virial Ratio	2.00615294

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.17579	-12.41137	-2.23558
y	12.54119	-13.43609	-0.89489
z	-3.45886	4.77890	1.32004
μ [Debye]			6.98008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.1456509	Eh
Dispersion correction	-0.01279163	Eh
Final Single Point Energy	-1010.05513485	Eh
CPCM Dielectric	-0.13116994	Eh
Nuclear Repulsion	1056.47514911	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF53_orca
B	-1.137623	-1.403048	0.101133
F	-0.105732	-2.099236	0.765768
F	-2.361623	-1.903267	0.556614
F	-1.045105	-0.031448	0.465133
O	-1.005365	-1.464045	-1.335473
H	-1.196327	-2.337510	-1.692572
H	0.797444	1.258322	3.154820
H	0.624775	1.016493	-3.017692
H	1.993866	-0.201372	-1.879097
O	0.591827	2.411924	-0.420317
H	0.390817	2.286622	-1.375199
O	2.825270	0.674080	-0.584644
H	2.124445	1.344005	-0.473041
H	0.055437	1.740034	0.014354
H	2.746461	0.110378	0.211991
O	0.089014	1.834419	-3.056106
H	-0.826337	1.503295	-2.968677
O	1.707546	1.576625	2.978300
H	1.619953	2.125667	2.193116
O	1.456696	-0.579380	-2.608873
H	0.673663	-0.945628	-2.167617
O	-0.776670	0.436103	3.317665
H	-0.973086	0.342753	2.374946
H	-0.473259	-0.441981	3.573919
O	-2.403642	0.621906	-2.631748
H	-2.762553	1.120103	-1.890944
H	-1.979825	-0.149942	-2.213607
O	2.467277	-0.775348	1.752591
H	1.621389	-1.189677	1.547612
H	2.226984	0.038240	2.245424

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	1.422091
B1	F3	1.398520
B1	F2	1.411105
B1	O5	1.443970
O5	H6	0.962771
H7	O18	0.980185
H8	O16	0.978529
H9	O20	0.981842
O10	H11	0.983822
O10	H14	0.963374
O12	H13	0.975915
O12	H15	0.979080
O16	H17	0.977320
O18	H19	0.962099
O20	H21	0.970559
O22	H23	0.967477
O22	H24	0.963720
O25	H26	0.962189
O25	H27	0.974788
O28	H30	0.981097
O28	H29	0.963956

Solvation input


CPCM Dielectric	-0.13135100Eh
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	-1010.14600465	Eh
Nuclear Repulsion	1057.41266258	Eh
Electronic Energy	-2067.55866723	Eh
One Electron Energy	-3522.87713132	Eh
Two Electron Energy	1455.31846409	Eh
Potential Energy	-2014.10528279	Eh
Kinetic Energy	1003.95927813	Eh
Virial Ratio	2.00616233

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.06051	-12.29872	-2.23821
y	12.47452	-13.38329	-0.90878
z	-3.50795	4.83580	1.32784
μ [Debye]			7.00663

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14600465	Eh
Dispersion correction	-0.01281774	Eh
Final Single Point Energy	-1010.05516367	Eh
CPCM Dielectric	-0.131351	Eh
Nuclear Repulsion	1057.41266258	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF53_orca
B	-1.131760	-1.397582	0.106295
F	-0.097466	-2.093564	0.771185
F	-2.354998	-1.899425	0.565231
F	-1.040354	-0.026001	0.467241
O	-1.001841	-1.463043	-1.329640
H	-1.189915	-2.338774	-1.682785
H	0.793736	1.254735	3.159837
H	0.623762	1.016367	-3.021210
H	1.993007	-0.199746	-1.881813
O	0.599270	2.422022	-0.428389
H	0.395186	2.292283	-1.382319
O	2.823515	0.673564	-0.586891
H	2.126673	1.348058	-0.478780
H	0.063981	1.752528	0.010979
H	2.738477	0.110615	0.209587
O	0.087410	1.833937	-3.060800
H	-0.827296	1.502039	-2.970091
O	1.703973	1.571599	2.982096
H	1.615571	2.118700	2.194812
O	1.455909	-0.578494	-2.611400
H	0.673412	-0.944982	-2.169375
O	-0.782211	0.430891	3.318103
H	-0.973146	0.340071	2.374709
H	-0.482170	-0.447299	3.576290
O	-2.402859	0.618070	-2.628347
H	-2.759374	1.116893	-1.886763
H	-1.977362	-0.153035	-2.210600
O	2.459657	-0.778549	1.746963
H	1.615067	-1.195335	1.541036
H	2.217861	0.032516	2.242712

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	1.421222
B1	F3	1.399564
B1	F2	1.412881
B1	O5	1.443286
O5	H6	0.962802
H7	O18	0.980064
H8	O16	0.978602
H9	O20	0.981948
O10	H11	0.984106
O10	H14	0.963224
O12	H13	0.975817
O12	H15	0.979040
O16	H17	0.977278
O18	H19	0.962783
O20	H21	0.970567
O22	H23	0.966797
O22	H24	0.963277
O25	H26	0.962224
O25	H27	0.974763
O28	H30	0.980846
O28	H29	0.964079

Solvation input


CPCM Dielectric	-0.13141835Eh
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	-1010.14613557	Eh
Nuclear Repulsion	1057.72223824	Eh
Electronic Energy	-2067.86837381	Eh
One Electron Energy	-3523.48406663	Eh
Two Electron Energy	1455.61569282	Eh
Potential Energy	-2014.10406509	Eh
Kinetic Energy	1003.95792952	Eh
Virial Ratio	2.00616381

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.00736	-12.25064	-2.24327
y	12.43062	-13.34059	-0.90997
z	-3.54847	4.87687	1.32839
μ [Debye]			7.01875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14613557	Eh
Dispersion correction	-0.01282423	Eh
Final Single Point Energy	-1010.05517909	Eh
CPCM Dielectric	-0.13141835	Eh
Nuclear Repulsion	1057.72223824	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF53_orca
B	-1.131760	-1.397582	0.106295
F	-0.097466	-2.093564	0.771185
F	-2.354998	-1.899425	0.565231
F	-1.040354	-0.026001	0.467241
O	-1.001841	-1.463043	-1.329640
H	-1.189915	-2.338774	-1.682785
H	0.793736	1.254735	3.159837
H	0.623762	1.016367	-3.021210
H	1.993007	-0.199746	-1.881813
O	0.599270	2.422022	-0.428389
H	0.395186	2.292283	-1.382319
O	2.823515	0.673564	-0.586891
H	2.126673	1.348058	-0.478780
H	0.063981	1.752528	0.010979
H	2.738477	0.110615	0.209587
O	0.087410	1.833937	-3.060800
H	-0.827296	1.502039	-2.970091
O	1.703973	1.571599	2.982096
H	1.615571	2.118700	2.194812
O	1.455909	-0.578494	-2.611400
H	0.673412	-0.944982	-2.169375
O	-0.782211	0.430891	3.318103
H	-0.973146	0.340071	2.374709
H	-0.482170	-0.447299	3.576290
O	-2.402859	0.618070	-2.628347
H	-2.759374	1.116893	-1.886763
H	-1.977362	-0.153035	-2.210600
O	2.459657	-0.778549	1.746963
H	1.615067	-1.195335	1.541036
H	2.217861	0.032516	2.242712

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	1.421222
B1	F3	1.399564
B1	F2	1.412881
B1	O5	1.443286
O5	H6	0.962802
H7	O18	0.980064
H8	O16	0.978602
H9	O20	0.981948
O10	H11	0.984106
O10	H14	0.963224
O12	H13	0.975817
O12	H15	0.979040
O16	H17	0.977278
O18	H19	0.962783
O20	H21	0.970567
O22	H23	0.966797
O22	H24	0.963277
O25	H26	0.962224
O25	H27	0.974763
O28	H30	0.980846
O28	H29	0.964079

Solvation input


CPCM Dielectric	-0.13141963Eh
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	-1010.14612930	Eh
Nuclear Repulsion	1057.72223824	Eh
Electronic Energy	-2067.86836754	Eh
One Electron Energy	-3523.48333193	Eh
Two Electron Energy	1455.61496439	Eh
Potential Energy	-2014.10363758	Eh
Kinetic Energy	1003.95750828	Eh
Virial Ratio	2.00616423

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.00736	-12.25074	-2.24338
y	12.43062	-13.34065	-0.91003
z	-3.54847	4.87670	1.32823
μ [Debye]			7.01882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.1461293	Eh
Dispersion correction	-0.01282423	Eh
Final Single Point Energy	-1010.05517283	Eh
CPCM Dielectric	-0.13141963	Eh
Nuclear Repulsion	1057.72223824	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/acidity/water CONF53_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497839
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