/9H2O/9Agua-BF3/acidity/water CONF7

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF7_orca
B	-0.426669	-1.427583	0.625209
F	-0.228533	-0.080793	0.986838
F	0.540951	-2.211679	1.284565
F	-1.692893	-1.835006	1.090816
O	-0.319447	-1.526063	-0.813458
H	-0.548151	-2.406612	-1.132393
H	2.498480	0.766130	2.183914
H	2.785868	-1.010855	-1.138098
H	3.506219	-0.638471	0.883067
O	-2.042145	2.542736	0.816986
H	-1.370514	1.996227	1.236858
O	1.615263	1.702286	-0.645929
H	1.867373	0.914479	-1.180756
H	-1.687473	2.705686	-0.083356
H	0.878845	1.377923	-0.114349
O	2.223930	-0.689537	-1.872426
H	1.346760	-1.044021	-1.651578
O	3.212070	0.989092	1.579223
H	2.752348	1.356897	0.801374
O	3.546963	-1.518416	0.451508
H	2.771872	-1.977436	0.791619
O	-3.707479	0.427771	0.088582
H	-3.297696	-0.333273	0.513032
H	-3.180706	1.191470	0.403714
O	-1.046796	2.775415	-1.768340
H	-0.113925	2.614187	-1.579358
H	-1.400937	1.888562	-2.000704
O	-2.094847	0.274299	-2.209319
H	-2.761892	0.316211	-1.495464
H	-1.417242	-0.318769	-1.843933

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	1.408502
B1	O5	1.446014
B1	F4	1.409293
B1	F3	1.409200
O5	H6	0.964050
H7	O18	0.961548
H8	O16	0.978906
H9	O20	0.980921
O10	H11	0.962316
O10	H14	0.981306
O12	H15	0.964417
O12	H13	0.985007
O16	H17	0.971525
O18	H19	0.975538
O20	H21	0.962882
O22	H24	0.979813
O22	H23	0.962947
O25	H27	0.982811
O25	H26	0.965379
O28	H29	0.977903
O28	H30	0.971795

Solvation input


CPCM Dielectric	-0.12175127Eh
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	-1010.14860955	Eh
Nuclear Repulsion	1059.36284537	Eh
Electronic Energy	-2069.51145492	Eh
One Electron Energy	-3526.48267615	Eh
Two Electron Energy	1456.97122123	Eh
Potential Energy	-2014.07547684	Eh
Kinetic Energy	1003.92686730	Eh
Virial Ratio	2.00619741

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	4.41706	-4.02220	0.39487
y	12.28809	-13.60256	-1.31447
z	-8.46262	9.52419	1.06157
μ [Debye]			4.41036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14860955	Eh
Dispersion correction	-0.01298339	Eh
Final Single Point Energy	-1010.05721075	Eh
CPCM Dielectric	-0.12175127	Eh
Nuclear Repulsion	1059.36284537	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF7_orca
B	-0.424507	-1.423397	0.622740
F	-0.226134	-0.075097	0.985768
F	0.547273	-2.205626	1.278956
F	-1.689395	-1.834192	1.091499
O	-0.320781	-1.519273	-0.816474
H	-0.544942	-2.399354	-1.136640
H	2.506451	0.773504	2.190160
H	2.781303	-1.008285	-1.135730
H	3.500086	-0.642479	0.884243
O	-2.045385	2.542605	0.815981
H	-1.373405	1.999134	1.238991
O	1.609326	1.702802	-0.645543
H	1.870499	0.916150	-1.176422
H	-1.688164	2.701563	-0.083858
H	0.878332	1.369675	-0.111349
O	2.221289	-0.685713	-1.870523
H	1.343551	-1.039936	-1.648958
O	3.213879	0.986833	1.572884
H	2.743686	1.353238	0.800249
O	3.543889	-1.520420	0.450726
H	2.769732	-1.981341	0.790728
O	-3.706281	0.427139	0.088543
H	-3.296382	-0.332448	0.515854
H	-3.179484	1.191294	0.402100
O	-1.041683	2.769290	-1.763735
H	-0.107778	2.603210	-1.581402
H	-1.398543	1.884443	-2.000528
O	-2.096152	0.272725	-2.211001
H	-2.760270	0.316527	-1.495207
H	-1.420447	-0.321721	-1.844226

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	1.410338
B1	O5	1.446129
B1	F4	1.410117
B1	F3	1.409560
O5	H6	0.962963
H7	O18	0.962805
H8	O16	0.978565
H9	O20	0.980120
O10	H11	0.962214
O10	H14	0.981114
O12	H15	0.964722
O12	H13	0.984310
O16	H17	0.972105
O18	H19	0.975858
O20	H21	0.963000
O22	H24	0.979676
O22	H23	0.963112
O25	H27	0.983043
O25	H26	0.965923
O28	H29	0.977411
O28	H30	0.971837

Solvation input


CPCM Dielectric	-0.12176860Eh
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	-1010.14907782	Eh
Nuclear Repulsion	1060.12828003	Eh
Electronic Energy	-2070.27735785	Eh
One Electron Energy	-3528.01465834	Eh
Two Electron Energy	1457.73730050	Eh
Potential Energy	-2014.07553537	Eh
Kinetic Energy	1003.92645755	Eh
Virial Ratio	2.00619828

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	4.39380	-3.99278	0.40102
y	12.24571	-13.57667	-1.33096
z	-8.42962	9.51309	1.08347
μ [Debye]			4.47975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14907782	Eh
Dispersion correction	-0.01300725	Eh
Final Single Point Energy	-1010.05733038	Eh
CPCM Dielectric	-0.1217686	Eh
Nuclear Repulsion	1060.12828003	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF7_orca
B	-0.419841	-1.413577	0.617254
F	-0.225301	-0.062632	0.984387
F	0.560294	-2.190725	1.267981
F	-1.681367	-1.832339	1.091000
O	-0.322539	-1.503200	-0.822756
H	-0.536444	-2.383549	-1.146464
H	2.519547	0.787924	2.200877
H	2.773638	-1.005777	-1.131159
H	3.490598	-0.649014	0.881828
O	-2.052337	2.542976	0.811239
H	-1.381526	2.006264	1.244782
O	1.603705	1.699975	-0.636779
H	1.862242	0.919129	-1.176255
H	-1.685425	2.694059	-0.086401
H	0.873170	1.358628	-0.106336
O	2.217881	-0.678199	-1.866720
H	1.337459	-1.027647	-1.643995
O	3.219304	0.981539	1.566102
H	2.737301	1.345197	0.798627
O	3.537569	-1.527173	0.450156
H	2.762126	-1.986872	0.789297
O	-3.704065	0.425962	0.089513
H	-3.293145	-0.331268	0.520425
H	-3.177517	1.191215	0.401059
O	-1.029714	2.754519	-1.758152
H	-0.096331	2.578346	-1.577453
H	-1.392333	1.872661	-1.998639
O	-2.100316	0.267733	-2.214864
H	-2.760627	0.314161	-1.496219
H	-1.426526	-0.327468	-1.844565

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	1.413395
B1	O5	1.446074
B1	F4	1.411115
B1	F3	1.409989
O5	H6	0.962059
H7	O18	0.964410
H8	O16	0.978378
H9	O20	0.979648
O10	H11	0.962292
O10	H14	0.981432
O12	H15	0.965178
O12	H13	0.983665
O16	H17	0.973069
O18	H19	0.976520
O20	H21	0.963147
O22	H24	0.979758
O22	H23	0.963295
O25	H27	0.983362
O25	H26	0.966899
O28	H29	0.977045
O28	H30	0.972306

Solvation input


CPCM Dielectric	-0.12183735Eh
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	-1010.14983337	Eh
Nuclear Repulsion	1061.68045805	Eh
Electronic Energy	-2071.83029142	Eh
One Electron Energy	-3531.11001806	Eh
Two Electron Energy	1459.27972664	Eh
Potential Energy	-2014.07250934	Eh
Kinetic Energy	1003.92267597	Eh
Virial Ratio	2.00620283

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	4.33597	-3.94487	0.39109
y	12.16119	-13.50788	-1.34669
z	-8.37534	9.48185	1.10651
μ [Debye]			4.54043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14983337	Eh
Dispersion correction	-0.01305716	Eh
Final Single Point Energy	-1010.05737692	Eh
CPCM Dielectric	-0.12183735	Eh
Nuclear Repulsion	1061.68045805	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF7_orca
B	-0.417641	-1.406041	0.613817
F	-0.228422	-0.053982	0.982982
F	0.566950	-2.179026	1.262517
F	-1.676619	-1.830196	1.089097
O	-0.322818	-1.492543	-0.826261
H	-0.529773	-2.374128	-1.152193
H	2.527745	0.793707	2.203415
H	2.769722	-1.003482	-1.131971
H	3.487275	-0.652903	0.882152
O	-2.056671	2.544140	0.807262
H	-1.387182	2.011854	1.248529
O	1.596454	1.699785	-0.630831
H	1.864759	0.920652	-1.169195
H	-1.683997	2.690075	-0.089415
H	0.871653	1.348701	-0.098248
O	2.213734	-0.673238	-1.866543
H	1.332836	-1.021197	-1.642636
O	3.223130	0.980626	1.562768
H	2.736806	1.341436	0.796230
O	3.532423	-1.530502	0.448186
H	2.755832	-1.989174	0.786265
O	-3.703602	0.425319	0.091086
H	-3.290788	-0.330618	0.522362
H	-3.176975	1.191926	0.400360
O	-1.020650	2.742879	-1.755961
H	-0.089086	2.561764	-1.569476
H	-1.386583	1.862436	-1.996961
O	-2.104189	0.263062	-2.217131
H	-2.764264	0.311244	-1.498089
H	-1.430649	-0.331733	-1.844398

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	1.414267
B1	O5	1.445787
B1	F4	1.410966
B1	F3	1.409871
O5	H6	0.962421
H7	O18	0.963809
H8	O16	0.978662
H9	O20	0.980074
O10	H11	0.962424
O10	H14	0.981943
O12	H15	0.965526
O12	H13	0.984313
O16	H17	0.973237
O18	H19	0.976870
O20	H21	0.963209
O22	H24	0.980139
O22	H23	0.963252
O25	H27	0.983447
O25	H26	0.967156
O28	H29	0.977262
O28	H30	0.972814

Solvation input


CPCM Dielectric	-0.12187428Eh
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	-1010.15034891	Eh
Nuclear Repulsion	1062.75928807	Eh
Electronic Energy	-2072.90963698	Eh
One Electron Energy	-3533.26344556	Eh
Two Electron Energy	1460.35380857	Eh
Potential Energy	-2014.06981540	Eh
Kinetic Energy	1003.91946649	Eh
Virial Ratio	2.00620656

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	4.32776	-3.91813	0.40963
y	12.08829	-13.45924	-1.37095
z	-8.33370	9.46624	1.13254
μ [Debye]			4.63831

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.15034891	Eh
Dispersion correction	-0.01308977	Eh
Final Single Point Energy	-1010.05738976	Eh
CPCM Dielectric	-0.12187428	Eh
Nuclear Repulsion	1062.75928807	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF7_orca
B	-0.417498	-1.400290	0.612024
F	-0.231309	-0.048265	0.981122
F	0.567187	-2.171424	1.261861
F	-1.675735	-1.825675	1.085917
O	-0.321088	-1.486885	-0.827723
H	-0.525248	-2.369285	-1.154476
H	2.532271	0.792136	2.202671
H	2.768812	-1.001816	-1.134283
H	3.487887	-0.654258	0.881216
O	-2.059110	2.545488	0.805400
H	-1.390532	2.014495	1.249302
O	1.597917	1.697725	-0.624168
H	1.860529	0.919028	-1.166788
H	-1.685789	2.688812	-0.091644
H	0.873707	1.348388	-0.089966
O	2.212189	-0.670476	-1.868143
H	1.330990	-1.017486	-1.644316
O	3.227163	0.979905	1.563854
H	2.742527	1.343056	0.797695
O	3.529636	-1.532012	0.446306
H	2.751053	-1.988461	0.782860
O	-3.704343	0.425404	0.092138
H	-3.290515	-0.330523	0.522251
H	-3.177287	1.192644	0.400166
O	-1.016123	2.733770	-1.753815
H	-0.085403	2.552499	-1.563528
H	-1.382788	1.853885	-1.995528
O	-2.107485	0.258403	-2.218265
H	-2.768702	0.307842	-1.500020
H	-1.433552	-0.335785	-1.844452

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	1.413814
B1	O5	1.445567
B1	F4	1.410208
B1	F3	1.409447
O5	H6	0.962849
H7	O18	0.962403
H8	O16	0.978859
H9	O20	0.980480
O10	H11	0.962288
O10	H14	0.982140
O12	H15	0.965344
O12	H13	0.984769
O16	H17	0.973153
O18	H19	0.976601
O20	H21	0.963227
O22	H24	0.980473
O22	H23	0.963160
O25	H27	0.983395
O25	H26	0.967113
O28	H29	0.977511
O28	H30	0.973130

Solvation input


CPCM Dielectric	-0.12177553Eh
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	-1010.15065245	Eh
Nuclear Repulsion	1063.35164624	Eh
Electronic Energy	-2073.50229869	Eh
One Electron Energy	-3534.44929573	Eh
Two Electron Energy	1460.94699704	Eh
Potential Energy	-2014.07767495	Eh
Kinetic Energy	1003.92702250	Eh
Virial Ratio	2.00619929

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	4.33078	-3.91964	0.41114
y	12.03892	-13.41511	-1.37620
z	-8.31875	9.45178	1.13302
μ [Debye]			4.64995

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.15065245	Eh
Dispersion correction	-0.01310476	Eh
Final Single Point Energy	-1010.05745493	Eh
CPCM Dielectric	-0.12177553	Eh
Nuclear Repulsion	1063.35164624	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF7_orca
B	-0.417703	-1.391085	0.609426
F	-0.232438	-0.039819	0.978144
F	0.566023	-2.161926	1.259815
F	-1.675177	-1.815899	1.082647
O	-0.319721	-1.478393	-0.830149
H	-0.521661	-2.361407	-1.157418
H	2.546945	0.795896	2.209962
H	2.767567	-1.000005	-1.138982
H	3.486969	-0.655489	0.876004
O	-2.064297	2.547223	0.801218
H	-1.398726	2.018339	1.251925
O	1.596519	1.696431	-0.614567
H	1.863600	0.919452	-1.158851
H	-1.685044	2.688173	-0.094044
H	0.876337	1.341989	-0.078176
O	2.210397	-0.664114	-1.870472
H	1.328289	-1.009714	-1.648088
O	3.236181	0.978502	1.563546
H	2.747262	1.342926	0.800864
O	3.526021	-1.533896	0.441808
H	2.746715	-1.989125	0.778195
O	-3.706842	0.426015	0.091260
H	-3.293128	-0.329557	0.521915
H	-3.180520	1.194334	0.398679
O	-1.008266	2.718446	-1.749133
H	-0.078688	2.533647	-1.555932
H	-1.380532	1.841098	-1.991692
O	-2.113213	0.250260	-2.220663
H	-2.775153	0.301802	-1.503059
H	-1.438470	-0.343272	-1.846617

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	1.412868
B1	O5	1.445545
B1	F4	1.409129
B1	F3	1.408871
O5	H6	0.963119
H7	O18	0.962416
H8	O16	0.978948
H9	O20	0.980638
O10	H11	0.962206
O10	H14	0.982443
O12	H15	0.965405
O12	H13	0.985532
O16	H17	0.973144
O18	H19	0.976489
O20	H21	0.963176
O22	H24	0.980732
O22	H23	0.963074
O25	H27	0.983441
O25	H26	0.967260
O28	H29	0.977638
O28	H30	0.973380

Solvation input


CPCM Dielectric	-0.12174366Eh
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	-1010.15098830	Eh
Nuclear Repulsion	1064.19429365	Eh
Electronic Energy	-2074.34528195	Eh
One Electron Energy	-3536.15149183	Eh
Two Electron Energy	1461.80620988	Eh
Potential Energy	-2014.08022116	Eh
Kinetic Energy	1003.92923286	Eh
Virial Ratio	2.00619740

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	4.33954	-3.91806	0.42148
y	11.95828	-13.34954	-1.39126
z	-8.28463	9.43970	1.15507
μ [Debye]			4.71942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.1509883	Eh
Dispersion correction	-0.01312371	Eh
Final Single Point Energy	-1010.05741444	Eh
CPCM Dielectric	-0.12174366	Eh
Nuclear Repulsion	1064.19429365	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF7_orca
B	-0.419938	-1.381201	0.607340
F	-0.239859	-0.030012	0.976296
F	0.565844	-2.149109	1.257697
F	-1.675736	-1.810151	1.079377
O	-0.320066	-1.468269	-0.832601
H	-0.515731	-2.352650	-1.160009
H	2.567223	0.798395	2.219008
H	2.766909	-0.995168	-1.145773
H	3.488623	-0.658593	0.873772
O	-2.072036	2.551360	0.794798
H	-1.410358	2.027122	1.256990
O	1.600439	1.695481	-0.603134
H	1.865001	0.921028	-1.152546
H	-1.685636	2.682287	-0.099529
H	0.886986	1.336922	-0.060027
O	2.208965	-0.655464	-1.874655
H	1.326224	-0.999838	-1.652347
O	3.251443	0.976355	1.565294
H	2.758357	1.341240	0.805481
O	3.522130	-1.534600	0.434657
H	2.740317	-1.987714	0.767969
O	-3.713607	0.428294	0.090385
H	-3.296937	-0.326315	0.519856
H	-3.186027	1.197844	0.392776
O	-0.999877	2.698285	-1.745487
H	-0.072882	2.510008	-1.541848
H	-1.376399	1.823057	-1.988727
O	-2.122940	0.238738	-2.223915
H	-2.784021	0.296051	-1.506071
H	-1.447324	-0.352568	-1.847607

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	1.412186
B1	O5	1.446024
B1	F4	1.408491
B1	F3	1.408692
O5	H6	0.963125
H7	O18	0.962896
H8	O16	0.978759
H9	O20	0.980476
O10	H11	0.962426
O10	H14	0.982989
O12	H15	0.965684
O12	H13	0.985710
O16	H17	0.973266
O18	H19	0.976520
O20	H21	0.963141
O22	H24	0.980810
O22	H23	0.963065
O25	H27	0.983341
O25	H26	0.967593
O28	H29	0.977555
O28	H30	0.973503

Solvation input


CPCM Dielectric	-0.12193508Eh
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	-1010.15126670	Eh
Nuclear Repulsion	1064.65509552	Eh
Electronic Energy	-2074.80636221	Eh
One Electron Energy	-3537.06849846	Eh
Two Electron Energy	1462.26213625	Eh
Potential Energy	-2014.08114551	Eh
Kinetic Energy	1003.92987882	Eh
Virial Ratio	2.00619703

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	4.37170	-3.92769	0.44401
y	11.87329	-13.27930	-1.40601
z	-8.24638	9.43266	1.18628
μ [Debye]			4.81016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.1512667	Eh
Dispersion correction	-0.01313596	Eh
Final Single Point Energy	-1010.05742896	Eh
CPCM Dielectric	-0.12193508	Eh
Nuclear Repulsion	1064.65509552	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF7_orca
B	-0.419938	-1.381201	0.607340
F	-0.239859	-0.030012	0.976296
F	0.565844	-2.149109	1.257697
F	-1.675736	-1.810151	1.079377
O	-0.320066	-1.468269	-0.832601
H	-0.515731	-2.352650	-1.160009
H	2.567223	0.798395	2.219008
H	2.766909	-0.995168	-1.145773
H	3.488623	-0.658593	0.873772
O	-2.072036	2.551360	0.794798
H	-1.410358	2.027122	1.256990
O	1.600439	1.695481	-0.603134
H	1.865001	0.921028	-1.152546
H	-1.685636	2.682287	-0.099529
H	0.886986	1.336922	-0.060027
O	2.208965	-0.655464	-1.874655
H	1.326224	-0.999838	-1.652347
O	3.251443	0.976355	1.565294
H	2.758357	1.341240	0.805481
O	3.522130	-1.534600	0.434657
H	2.740317	-1.987714	0.767969
O	-3.713607	0.428294	0.090385
H	-3.296937	-0.326315	0.519856
H	-3.186027	1.197844	0.392776
O	-0.999877	2.698285	-1.745487
H	-0.072882	2.510008	-1.541848
H	-1.376399	1.823057	-1.988727
O	-2.122940	0.238738	-2.223915
H	-2.784021	0.296051	-1.506071
H	-1.447324	-0.352568	-1.847607

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	1.412186
B1	O5	1.446024
B1	F4	1.408491
B1	F3	1.408692
O5	H6	0.963125
H7	O18	0.962896
H8	O16	0.978759
H9	O20	0.980476
O10	H11	0.962426
O10	H14	0.982989
O12	H15	0.965684
O12	H13	0.985710
O16	H17	0.973266
O18	H19	0.976520
O20	H21	0.963141
O22	H24	0.980810
O22	H23	0.963065
O25	H27	0.983341
O25	H26	0.967593
O28	H29	0.977555
O28	H30	0.973503

Solvation input


CPCM Dielectric	-0.12193468Eh
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	-1010.15126122	Eh
Nuclear Repulsion	1064.65509552	Eh
Electronic Energy	-2074.80635673	Eh
One Electron Energy	-3537.06814281	Eh
Two Electron Energy	1462.26178608	Eh
Potential Energy	-2014.08083316	Eh
Kinetic Energy	1003.92957194	Eh
Virial Ratio	2.00619734

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	4.37170	-3.92774	0.44397
y	11.87329	-13.27943	-1.40613
z	-8.24638	9.43259	1.18621
μ [Debye]			4.81026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.15126122	Eh
Dispersion correction	-0.01313596	Eh
Final Single Point Energy	-1010.05742348	Eh
CPCM Dielectric	-0.12193468	Eh
Nuclear Repulsion	1064.65509552	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/acidity/water CONF7_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497843
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