/9H2O/9Agua-BF3/acidity/water CONF14

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF14_orca
B	-0.651471	-1.779497	-0.091352
F	0.058310	-2.939188	0.247327
F	-0.908158	-1.796965	-1.490164
F	-1.909821	-1.790570	0.549524
O	0.147404	-0.643609	0.308628
H	-0.297314	0.193201	0.134646
H	2.031112	-3.077210	-1.618603
H	-0.675419	1.993429	-1.446844
H	2.304606	-0.881621	-1.997190
O	-2.465330	1.569672	1.193566
H	-1.879135	1.929630	0.487089
O	1.658709	2.920338	0.401116
H	1.616258	2.269474	1.138318
H	-2.474588	0.618412	1.036432
H	2.218664	2.498690	-0.257903
O	-0.839806	2.611246	-0.708145
H	0.042131	2.743507	-0.298424
O	2.149850	-2.709590	-2.503709
H	1.249889	-2.656251	-2.845491
O	2.228291	0.011736	-1.616190
H	1.680341	-0.138004	-0.829348
O	1.437494	1.056956	2.378152
H	1.163457	0.319850	1.812728
H	0.600280	1.330946	2.820350
O	-0.209124	0.845932	-2.799565
H	0.696288	0.637229	-2.498301
H	-0.703663	0.057747	-2.546934
O	-0.982398	1.729383	3.483234
H	-1.191977	0.899916	3.945392
H	-1.537505	1.697450	2.666987

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	F2	1.401205
B1	F4	1.412193
B1	F3	1.422276
B1	O5	1.445139
O5	H6	0.963481
H7	O18	0.965741
H8	O16	0.976933
H9	O20	0.974203
O10	H11	0.986055
O10	H14	0.964195
O12	H13	0.984324
O12	H15	0.962103
O16	H17	0.981416
O18	H19	0.964152
O20	H21	0.970459
O22	H23	0.968569
O22	H24	0.985666
O25	H27	0.964172
O25	H26	0.976774
O28	H29	0.972383
O28	H30	0.987635

Solvation input


CPCM Dielectric	-0.13167474Eh
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	-1010.14004393	Eh
Nuclear Repulsion	1043.77001780	Eh
Electronic Energy	-2053.91006172	Eh
One Electron Energy	-3495.78136450	Eh
Two Electron Energy	1441.87130278	Eh
Potential Energy	-2014.03039817	Eh
Kinetic Energy	1003.89035424	Eh
Virial Ratio	2.00622547

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.89120	-7.67053	0.22067
y	18.08469	-19.63884	-1.55416
z	1.10694	-1.34375	-0.23682
μ [Debye]			4.03512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14004393	Eh
Dispersion correction	-0.01284474	Eh
Final Single Point Energy	-1010.05497248	Eh
CPCM Dielectric	-0.13167474	Eh
Nuclear Repulsion	1043.7700178	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF14_orca
B	-0.652611	-1.782130	-0.089909
F	0.057448	-2.942291	0.245902
F	-0.912860	-1.799090	-1.487548
F	-1.908482	-1.792153	0.555440
O	0.148289	-0.646099	0.306224
H	-0.297133	0.190178	0.132084
H	2.032267	-3.074601	-1.619178
H	-0.676214	1.990068	-1.446206
H	2.304421	-0.879180	-1.998118
O	-2.461266	1.569293	1.196085
H	-1.880818	1.933113	0.486066
O	1.656771	2.915971	0.403668
H	1.617848	2.261361	1.137980
H	-2.470430	0.620022	1.035886
H	2.213956	2.497252	-0.259719
O	-0.841338	2.610443	-0.709169
H	0.040629	2.743216	-0.299589
O	2.149332	-2.700219	-2.499070
H	1.250616	-2.651458	-2.841636
O	2.226652	0.013318	-1.615614
H	1.679305	-0.138796	-0.828818
O	1.436004	1.052146	2.380118
H	1.159378	0.318814	1.812785
H	0.599777	1.331179	2.816374
O	-0.205812	0.849210	-2.800289
H	0.698994	0.638796	-2.498072
H	-0.701407	0.060435	-2.552270
O	-0.978851	1.728626	3.478663
H	-1.193479	0.914659	3.947987
H	-1.533601	1.690154	2.665251

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	F2	1.401045
B1	F4	1.412015
B1	F3	1.421764
B1	O5	1.445313
O5	H6	0.963372
H7	O18	0.963367
H8	O16	0.977422
H9	O20	0.974120
O10	H11	0.986616
O10	H14	0.962737
O12	H13	0.984502
O12	H15	0.962218
O16	H17	0.981453
O18	H19	0.963026
O20	H21	0.970451
O22	H23	0.967556
O22	H24	0.983593
O25	H27	0.963999
O25	H26	0.976874
O28	H29	0.963780
O28	H30	0.985326

Solvation input


CPCM Dielectric	-0.13159491Eh
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	-1010.14024040	Eh
Nuclear Repulsion	1044.21566372	Eh
Electronic Energy	-2054.35590412	Eh
One Electron Energy	-3496.66331625	Eh
Two Electron Energy	1442.30741214	Eh
Potential Energy	-2014.06130330	Eh
Kinetic Energy	1003.92106290	Eh
Virial Ratio	2.00619489

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.89760	-7.68286	0.21474
y	18.10889	-19.66180	-1.55291
z	1.07728	-1.33514	-0.25786
μ [Debye]			4.03828

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.1402404	Eh
Dispersion correction	-0.01285401	Eh
Final Single Point Energy	-1010.05512992	Eh
CPCM Dielectric	-0.13159491	Eh
Nuclear Repulsion	1044.21566372	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF14_orca
B	-0.653501	-1.784848	-0.088908
F	0.056686	-2.945122	0.245811
F	-0.916763	-1.801608	-1.485586
F	-1.907256	-1.793871	0.560263
O	0.148898	-0.648634	0.304681
H	-0.297086	0.187122	0.129606
H	2.034321	-3.069111	-1.618274
H	-0.676765	1.989695	-1.448283
H	2.303704	-0.877988	-1.997623
O	-2.458646	1.568830	1.195867
H	-1.876700	1.931876	0.486330
O	1.654395	2.912039	0.403924
H	1.615247	2.257280	1.138271
H	-2.467880	0.619821	1.036640
H	2.209502	2.492342	-0.260578
O	-0.843844	2.609929	-0.711127
H	0.037241	2.741132	-0.299081
O	2.149114	-2.691245	-2.496288
H	1.250381	-2.643970	-2.838080
O	2.224927	0.014820	-1.615402
H	1.677240	-0.137921	-0.828878
O	1.434928	1.046817	2.378331
H	1.156507	0.313398	1.812530
H	0.600669	1.324466	2.817977
O	-0.202170	0.851912	-2.800819
H	0.701826	0.640352	-2.496183
H	-0.699134	0.062783	-2.557041
O	-0.975079	1.732970	3.474620
H	-1.194903	0.927463	3.951334
H	-1.528476	1.691510	2.661259

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	F2	1.400942
B1	F4	1.411880
B1	F3	1.421372
B1	O5	1.445593
O5	H6	0.963349
H7	O18	0.962740
H8	O16	0.977755
H9	O20	0.974374
O10	H11	0.986867
O10	H14	0.962318
O12	H13	0.984636
O12	H15	0.962212
O16	H17	0.981482
O18	H19	0.962693
O20	H21	0.970521
O22	H23	0.967240
O22	H24	0.983039
O25	H27	0.963912
O25	H26	0.977123
O28	H29	0.961468
O28	H30	0.984644

Solvation input


CPCM Dielectric	-0.13166712Eh
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	-1010.14037170	Eh
Nuclear Repulsion	1044.56365827	Eh
Electronic Energy	-2054.70402997	Eh
One Electron Energy	-3497.36821964	Eh
Two Electron Energy	1442.66418967	Eh
Potential Energy	-2014.08313046	Eh
Kinetic Energy	1003.94275876	Eh
Virial Ratio	2.00617327

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.90461	-7.69159	0.21302
y	18.12681	-19.68768	-1.56086
z	1.06787	-1.32288	-0.25501
μ [Debye]			4.05630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.1403717	Eh
Dispersion correction	-0.01286494	Eh
Final Single Point Energy	-1010.05517352	Eh
CPCM Dielectric	-0.13166712	Eh
Nuclear Repulsion	1044.56365827	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF14_orca
B	-0.655212	-1.790464	-0.087387
F	0.054767	-2.950917	0.246660
F	-0.921073	-1.806209	-1.482837
F	-1.906668	-1.798252	0.565879
O	0.149008	-0.654003	0.304010
H	-0.297435	0.180872	0.125902
H	2.037720	-3.053944	-1.614638
H	-0.678339	1.987591	-1.452689
H	2.300742	-0.874714	-1.996730
O	-2.450808	1.566724	1.197407
H	-1.876364	1.932123	0.482093
O	1.648276	2.900353	0.407073
H	1.611662	2.242076	1.138688
H	-2.460311	0.618059	1.037124
H	2.200856	2.483632	-0.261435
O	-0.848564	2.606600	-0.714596
H	0.031747	2.738086	-0.301123
O	2.149430	-2.673403	-2.491586
H	1.250257	-2.626228	-2.831820
O	2.220273	0.018754	-1.614502
H	1.673654	-0.136101	-0.827447
O	1.434656	1.030735	2.378762
H	1.150016	0.301332	1.810811
H	0.601165	1.319829	2.812530
O	-0.195213	0.856093	-2.802048
H	0.708060	0.642548	-2.494719
H	-0.694554	0.067239	-2.562894
O	-0.966964	1.744929	3.469294
H	-1.193773	0.950527	3.959435
H	-1.519619	1.698376	2.656037

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	F2	1.400824
B1	F4	1.411722
B1	F3	1.420637
B1	O5	1.446204
O5	H6	0.963354
H7	O18	0.962460
H8	O16	0.978228
H9	O20	0.975120
O10	H11	0.987510
O10	H14	0.962157
O12	H13	0.984850
O12	H15	0.962239
O16	H17	0.981425
O18	H19	0.962547
O20	H21	0.970684
O22	H23	0.967273
O22	H24	0.983075
O25	H27	0.963757
O25	H26	0.977729
O28	H29	0.960601
O28	H30	0.984369

Solvation input


CPCM Dielectric	-0.13165879Eh
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	-1010.14067144	Eh
Nuclear Repulsion	1045.26005070	Eh
Electronic Energy	-2055.40072214	Eh
One Electron Energy	-3498.76052476	Eh
Two Electron Energy	1443.35980262	Eh
Potential Energy	-2014.08530215	Eh
Kinetic Energy	1003.94463071	Eh
Virial Ratio	2.00617170

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.91130	-7.70773	0.20357
y	18.18262	-19.73381	-1.55119
z	1.03813	-1.31543	-0.27730
μ [Debye]			4.03861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14067144	Eh
Dispersion correction	-0.01288926	Eh
Final Single Point Energy	-1010.05522581	Eh
CPCM Dielectric	-0.13165879	Eh
Nuclear Repulsion	1045.2600507	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF14_orca
B	-0.658194	-1.800826	-0.084981
F	0.051926	-2.961505	0.247491
F	-0.928656	-1.814776	-1.478428
F	-1.906238	-1.807166	0.574542
O	0.148617	-0.663809	0.303450
H	-0.298154	0.169779	0.119701
H	2.045651	-3.026713	-1.609696
H	-0.680665	1.984056	-1.461029
H	2.297891	-0.866090	-1.995401
O	-2.438941	1.564456	1.196427
H	-1.869672	1.927641	0.474698
O	1.637189	2.879924	0.411431
H	1.603872	2.216175	1.138465
H	-2.449144	0.614952	1.040643
H	2.185039	2.467134	-0.263381
O	-0.856741	2.602763	-0.723178
H	0.020420	2.729321	-0.301471
O	2.150071	-2.638557	-2.484550
H	1.249190	-2.595120	-2.821131
O	2.212469	0.027995	-1.612214
H	1.668481	-0.132858	-0.824280
O	1.433714	1.000582	2.374765
H	1.137368	0.275449	1.806492
H	0.605101	1.301481	2.810905
O	-0.182555	0.863257	-2.804332
H	0.717870	0.644873	-2.488423
H	-0.687804	0.075038	-2.575985
O	-0.949191	1.772160	3.455288
H	-1.193153	1.003933	3.982586
H	-1.508351	1.708698	2.646759

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	F2	1.400708
B1	F4	1.411604
B1	F3	1.419521
B1	O5	1.447284
O5	H6	0.963451
H7	O18	0.962776
H8	O16	0.978890
H9	O20	0.976482
O10	H11	0.988364
O10	H14	0.962253
O12	H13	0.985013
O12	H15	0.962240
O16	H17	0.981461
O18	H19	0.962684
O20	H21	0.970895
O22	H23	0.967767
O22	H24	0.983543
O25	H27	0.963695
O25	H26	0.978905
O28	H29	0.963189
O28	H30	0.985092

Solvation input


CPCM Dielectric	-0.13195050Eh
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	-1010.14115112	Eh
Nuclear Repulsion	1046.45880453	Eh
Electronic Energy	-2056.59995565	Eh
One Electron Energy	-3501.18949333	Eh
Two Electron Energy	1444.58953768	Eh
Potential Energy	-2014.08298407	Eh
Kinetic Energy	1003.94183294	Eh
Virial Ratio	2.00617498

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.92109	-7.73483	0.18627
y	18.26484	-19.82564	-1.56081
z	1.02223	-1.29556	-0.27332
μ [Debye]			4.05536

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14115112	Eh
Dispersion correction	-0.01293126	Eh
Final Single Point Energy	-1010.05527354	Eh
CPCM Dielectric	-0.1319505	Eh
Nuclear Repulsion	1046.45880453	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF14_orca
B	-0.657360	-1.798047	-0.086132
F	0.053009	-2.958479	0.247051
F	-0.925066	-1.812216	-1.480600
F	-1.907475	-1.805689	0.569664
O	0.147703	-0.661187	0.304806
H	-0.298408	0.173014	0.122379
H	2.043802	-3.033400	-1.611719
H	-0.679844	1.985446	-1.459425
H	2.299113	-0.866756	-1.995336
O	-2.443076	1.565000	1.196831
H	-1.871246	1.927139	0.477130
O	1.640483	2.884965	0.409918
H	1.605581	2.223307	1.138525
H	-2.453082	0.615207	1.041662
H	2.190093	2.470534	-0.262317
O	-0.853888	2.603369	-0.720903
H	0.024169	2.731149	-0.301551
O	2.150497	-2.649009	-2.488162
H	1.249658	-2.604335	-2.825159
O	2.215273	0.027154	-1.612313
H	1.670994	-0.132060	-0.824436
O	1.432920	1.007978	2.375169
H	1.139589	0.281145	1.807479
H	0.603468	1.305358	2.812435
O	-0.186855	0.859767	-2.803743
H	0.714088	0.643085	-2.489118
H	-0.690448	0.071633	-2.571688
O	-0.954024	1.768016	3.461345
H	-1.191706	0.989486	3.973161
H	-1.510558	1.710675	2.650229

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	F2	1.400799
B1	F4	1.411706
B1	F3	1.420003
B1	O5	1.446862
O5	H6	0.963424
H7	O18	0.962960
H8	O16	0.978537
H9	O20	0.976120
O10	H11	0.987980
O10	H14	0.962437
O12	H13	0.984824
O12	H15	0.962146
O16	H17	0.981411
O18	H19	0.962847
O20	H21	0.970741
O22	H23	0.967782
O22	H24	0.983680
O25	H27	0.963644
O25	H26	0.978590
O28	H29	0.961539
O28	H30	0.985356

Solvation input


CPCM Dielectric	-0.13187098Eh
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	-1010.14100118	Eh
Nuclear Repulsion	1046.04060180	Eh
Electronic Energy	-2056.18160298	Eh
One Electron Energy	-3500.33142163	Eh
Two Electron Energy	1444.14981865	Eh
Potential Energy	-2014.07984602	Eh
Kinetic Energy	1003.93884484	Eh
Virial Ratio	2.00617782

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.91920	-7.72381	0.19539
y	18.24324	-19.80168	-1.55844
z	1.03594	-1.30785	-0.27191
μ [Debye]			4.05163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14100118	Eh
Dispersion correction	-0.01291916	Eh
Final Single Point Energy	-1010.05526984	Eh
CPCM Dielectric	-0.13187098	Eh
Nuclear Repulsion	1046.0406018	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF14_orca
B	-0.658492	-1.801734	-0.086449
F	0.052881	-2.961712	0.246331
F	-0.925977	-1.815075	-1.480950
F	-1.908914	-1.810535	0.568934
O	0.145628	-0.664552	0.305702
H	-0.299760	0.169626	0.121295
H	2.048193	-3.025697	-1.613054
H	-0.679634	1.984694	-1.462227
H	2.299980	-0.860318	-1.993984
O	-2.441088	1.563246	1.197576
H	-1.872210	1.924227	0.474752
O	1.637833	2.877353	0.412496
H	1.604330	2.212875	1.138535
H	-2.450656	0.612821	1.045211
H	2.185697	2.465156	-0.262529
O	-0.855016	2.601229	-0.722909
H	0.021986	2.727311	-0.300833
O	2.151824	-2.638869	-2.489192
H	1.249640	-2.596440	-2.823516
O	2.213872	0.033582	-1.610615
H	1.672196	-0.128100	-0.821576
O	1.431643	0.994804	2.373667
H	1.131680	0.270947	1.805037
H	0.604746	1.300371	2.811233
O	-0.184332	0.859973	-2.804281
H	0.715009	0.641535	-2.485240
H	-0.690040	0.071902	-2.576675
O	-0.946088	1.782022	3.458227
H	-1.192233	1.013360	3.981559
H	-1.505278	1.718244	2.648618

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	F2	1.400837
B1	F4	1.411793
B1	F3	1.419986
B1	O5	1.446919
O5	H6	0.963447
H7	O18	0.963324
H8	O16	0.978502
H9	O20	0.976444
O10	H11	0.988132
O10	H14	0.962608
O12	H13	0.984777
O12	H15	0.962143
O16	H17	0.981416
O18	H19	0.963073
O20	H21	0.970637
O22	H23	0.968136
O22	H24	0.984172
O25	H27	0.963639
O25	H26	0.978936
O28	H29	0.961928
O28	H30	0.986016

Solvation input


CPCM Dielectric	-0.13195053Eh
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	-1010.14108592	Eh
Nuclear Repulsion	1046.25636015	Eh
Electronic Energy	-2056.39744607	Eh
One Electron Energy	-3500.77218058	Eh
Two Electron Energy	1444.37473451	Eh
Potential Energy	-2014.07391700	Eh
Kinetic Energy	1003.93283107	Eh
Virial Ratio	2.00618393

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.91966	-7.73207	0.18759
y	18.27788	-19.83029	-1.55241
z	1.04572	-1.31294	-0.26722
μ [Debye]			4.03224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14108592	Eh
Dispersion correction	-0.01292917	Eh
Final Single Point Energy	-1010.05528006	Eh
CPCM Dielectric	-0.13195053	Eh
Nuclear Repulsion	1046.25636015	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF14_orca
B	-0.658492	-1.801734	-0.086449
F	0.052881	-2.961712	0.246331
F	-0.925977	-1.815075	-1.480950
F	-1.908914	-1.810535	0.568934
O	0.145628	-0.664552	0.305702
H	-0.299760	0.169626	0.121295
H	2.048193	-3.025697	-1.613054
H	-0.679634	1.984694	-1.462227
H	2.299980	-0.860318	-1.993984
O	-2.441088	1.563246	1.197576
H	-1.872210	1.924227	0.474752
O	1.637833	2.877353	0.412496
H	1.604330	2.212875	1.138535
H	-2.450656	0.612821	1.045211
H	2.185697	2.465156	-0.262529
O	-0.855016	2.601229	-0.722909
H	0.021986	2.727311	-0.300833
O	2.151824	-2.638869	-2.489192
H	1.249640	-2.596440	-2.823516
O	2.213872	0.033582	-1.610615
H	1.672196	-0.128100	-0.821576
O	1.431643	0.994804	2.373667
H	1.131680	0.270947	1.805037
H	0.604746	1.300371	2.811233
O	-0.184332	0.859973	-2.804281
H	0.715009	0.641535	-2.485240
H	-0.690040	0.071902	-2.576675
O	-0.946088	1.782022	3.458227
H	-1.192233	1.013360	3.981559
H	-1.505278	1.718244	2.648618

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	F2	1.400837
B1	F4	1.411793
B1	F3	1.419986
B1	O5	1.446919
O5	H6	0.963447
H7	O18	0.963324
H8	O16	0.978502
H9	O20	0.976444
O10	H11	0.988132
O10	H14	0.962608
O12	H13	0.984777
O12	H15	0.962143
O16	H17	0.981416
O18	H19	0.963073
O20	H21	0.970637
O22	H23	0.968136
O22	H24	0.984172
O25	H27	0.963639
O25	H26	0.978936
O28	H29	0.961928
O28	H30	0.986016

Solvation input


CPCM Dielectric	-0.13195148Eh
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	-1010.14111083	Eh
Nuclear Repulsion	1046.25636015	Eh
Electronic Energy	-2056.39747098	Eh
One Electron Energy	-3500.77378383	Eh
Two Electron Energy	1444.37631285	Eh
Potential Energy	-2014.07569633	Eh
Kinetic Energy	1003.93458550	Eh
Virial Ratio	2.00618220

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.91966	-7.73193	0.18773
y	18.27788	-19.83048	-1.55260
z	1.04572	-1.31299	-0.26727
μ [Debye]			4.03278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14111083	Eh
Dispersion correction	-0.01292917	Eh
Final Single Point Energy	-1010.05530497	Eh
CPCM Dielectric	-0.13195148	Eh
Nuclear Repulsion	1046.25636015	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/acidity/water CONF14_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497788
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H17BF3O9
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances