/9H2O/7H2O-OH-H3O-BF3/water CONF419

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF419_orca
B	-0.144484	-2.234989	1.096967
F	-0.462047	-2.275091	-0.274900
F	-1.309614	-2.524983	1.837385
F	0.806657	-3.223797	1.364919
O	0.358169	-0.899986	1.396659
H	0.567562	-0.794439	2.331443
H	-2.230071	0.764699	1.080897
H	2.111317	1.296518	-2.718894
O	-1.381823	1.208887	0.844901
H	-1.327123	1.447267	-0.579833
O	1.695782	2.986728	0.601367
H	2.010819	2.060585	0.522362
H	-0.705089	0.527441	1.038038
H	0.911232	2.923674	1.158016
O	2.265445	0.363191	-2.537950
H	2.399513	0.329623	-1.567686
O	0.663097	3.286643	-1.846276
H	0.341374	4.188003	-1.954092
H	1.069573	3.250811	-0.944147
O	-3.541355	-0.278396	1.565733
H	-3.722960	-0.020807	2.475574
H	-3.041385	-1.098844	1.649248
O	-0.277132	-0.510956	-2.562419
H	-0.334909	-1.142388	-1.831522
H	0.678763	-0.258926	-2.610488
O	-1.237089	1.620356	-1.610346
H	-0.498398	2.323936	-1.730719
H	-0.882501	0.741819	-2.023543
O	2.441100	0.380953	0.200999
H	3.249483	0.085701	0.633310
H	1.716229	-0.145918	0.605327

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.410618
B1	F2	1.408713
B1	O5	1.457638
B1	F4	1.397930
O5	H6	0.963746
H7	O9	0.986165
H8	O15	0.963118
O9	H13	0.979612
H10	O26	1.048820
O11	H12	0.981443
O11	H14	0.964029
O15	H16	0.980058
O17	H18	0.963109
O17	H19	0.990123
O20	H21	0.962883
O20	H22	0.964406
O23	H24	0.967603
O23	H25	0.989730
O26	H28	1.033582
O26	H27	1.027219
O29	H30	0.963094
O29	H31	0.983113

Solvation input


CPCM Dielectric	-0.09222470Eh
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	-1010.60887788	Eh
Nuclear Repulsion	1066.77193627	Eh
Electronic Energy	-2077.38081414	Eh
One Electron Energy	-3525.40853628	Eh
Two Electron Energy	1448.02772214	Eh
Potential Energy	-2014.92428748	Eh
Kinetic Energy	1004.31540961	Eh
Virial Ratio	2.00626643

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.29301	-2.73457	0.55844
y	26.43327	-22.28188	4.15139
z	-7.77985	9.64408	1.86424
μ [Debye]			11.65389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60887788	Eh
Dispersion correction	-0.01319074	Eh
Final Single Point Energy	-1010.5162176	Eh
CPCM Dielectric	-0.0922247	Eh
Nuclear Repulsion	1066.77193627	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF419_orca
B	-0.144706	-2.232818	1.095147
F	-0.464458	-2.272309	-0.276915
F	-1.309153	-2.523178	1.836243
F	0.806300	-3.222960	1.360414
O	0.358601	-0.898914	1.395483
H	0.567677	-0.793689	2.330652
H	-2.228319	0.762563	1.082100
H	2.118486	1.290938	-2.722319
O	-1.381565	1.208289	0.845893
H	-1.328331	1.447884	-0.579287
O	1.694762	2.988802	0.602702
H	2.010990	2.063520	0.520915
H	-0.704335	0.526742	1.035821
H	0.907626	2.922871	1.153496
O	2.267758	0.357824	-2.535798
H	2.399731	0.329043	-1.565207
O	0.660459	3.288090	-1.844927
H	0.338610	4.190110	-1.948588
H	1.074067	3.249957	-0.944821
O	-3.540948	-0.278309	1.568308
H	-3.727428	-0.019477	2.476802
H	-3.042714	-1.099506	1.656046
O	-0.277547	-0.510874	-2.565636
H	-0.332646	-1.142900	-1.834851
H	0.679086	-0.259874	-2.614199
O	-1.238548	1.619152	-1.609434
H	-0.500177	2.323349	-1.730018
H	-0.882992	0.740879	-2.023276
O	2.441686	0.381863	0.203924
H	3.250834	0.086025	0.633966
H	1.717319	-0.145739	0.607748

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.410485
B1	F2	1.409381
B1	O5	1.456990
B1	F4	1.398270
O5	H6	0.964016
H7	O9	0.985626
H8	O15	0.963210
O9	H13	0.979397
H10	O26	1.048140
O11	H12	0.981242
O11	H14	0.962966
O15	H16	0.979945
O17	H18	0.963313
O17	H19	0.991321
O20	H21	0.962876
O20	H22	0.964520
O23	H24	0.967750
O23	H25	0.990205
O26	H28	1.033948
O26	H27	1.027436
O29	H30	0.962900
O29	H31	0.982927

Solvation input


CPCM Dielectric	-0.09219131Eh
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	-1010.60878711	Eh
Nuclear Repulsion	1066.73859890	Eh
Electronic Energy	-2077.34738601	Eh
One Electron Energy	-3525.34802040	Eh
Two Electron Energy	1448.00063439	Eh
Potential Energy	-2014.92236832	Eh
Kinetic Energy	1004.31358121	Eh
Virial Ratio	2.00626817

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.30300	-2.73673	0.56627
y	26.41524	-22.26759	4.14765
z	-7.76745	9.62416	1.85671
μ [Debye]			11.63994

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60878711	Eh
Dispersion correction	-0.01318656	Eh
Final Single Point Energy	-1010.51615211	Eh
CPCM Dielectric	-0.09219131	Eh
Nuclear Repulsion	1066.7385989	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF419_orca
B	-0.145223	-2.228281	1.090575
F	-0.466637	-2.266835	-0.282472
F	-1.309287	-2.518930	1.831580
F	0.805491	-3.220370	1.352886
O	0.359285	-0.896405	1.391790
H	0.566705	-0.791226	2.327697
H	-2.227381	0.761048	1.085611
H	2.128751	1.280256	-2.722233
O	-1.382370	1.207169	0.846662
H	-1.330182	1.443480	-0.581105
O	1.694783	2.990747	0.601492
H	2.008284	2.065055	0.519953
H	-0.704721	0.526447	1.036983
H	0.909714	2.928316	1.153326
O	2.275745	0.347085	-2.534702
H	2.404473	0.318374	-1.563697
O	0.656671	3.290073	-1.840265
H	0.333665	4.191424	-1.948586
H	1.061950	3.255356	-0.934843
O	-3.544121	-0.276150	1.576943
H	-3.728517	-0.018667	2.486132
H	-3.046445	-1.098074	1.663129
O	-0.275769	-0.510047	-2.574381
H	-0.331903	-1.143068	-1.844126
H	0.682981	-0.263466	-2.617586
O	-1.239869	1.616101	-1.609684
H	-0.502710	2.322599	-1.727041
H	-0.881377	0.740399	-2.027846
O	2.444561	0.382009	0.206815
H	3.253833	0.087986	0.637245
H	1.719710	-0.144911	0.610302

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.410181
B1	F2	1.410692
B1	O5	1.455731
B1	F4	1.398894
O5	H6	0.964369
H7	O9	0.984969
H8	O15	0.963111
O9	H13	0.979190
H10	O26	1.046866
O11	H12	0.980733
O11	H14	0.961640
O15	H16	0.979921
O17	H18	0.963587
O17	H19	0.992595
O20	H21	0.962769
O20	H22	0.964712
O23	H24	0.968059
O23	H25	0.990894
O26	H28	1.034519
O26	H27	1.027772
O29	H30	0.962622
O29	H31	0.982779

Solvation input


CPCM Dielectric	-0.09237440Eh
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	-1010.60874819	Eh
Nuclear Repulsion	1066.55323346	Eh
Electronic Energy	-2077.16198164	Eh
One Electron Energy	-3524.98424681	Eh
Two Electron Energy	1447.82226516	Eh
Potential Energy	-2014.92178982	Eh
Kinetic Energy	1004.31304164	Eh
Virial Ratio	2.00626867

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.30559	-2.74314	0.56245
y	26.37875	-22.23330	4.14545
z	-7.71260	9.58759	1.87499
μ [Debye]			11.65262

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60874819	Eh
Dispersion correction	-0.01317251	Eh
Final Single Point Energy	-1010.51617895	Eh
CPCM Dielectric	-0.0923744	Eh
Nuclear Repulsion	1066.55323346	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF419_orca
B	-0.145667	-2.226087	1.087554
F	-0.467412	-2.263058	-0.285923
F	-1.309505	-2.517043	1.828543
F	0.804855	-3.219023	1.348315
O	0.359688	-0.895229	1.389673
H	0.565811	-0.790223	2.325803
H	-2.228258	0.762080	1.088481
H	2.138016	1.270563	-2.724601
O	-1.383099	1.206823	0.847430
H	-1.331107	1.441322	-0.582499
O	1.692128	2.992420	0.600209
H	2.008384	2.067501	0.521018
H	-0.705776	0.525731	1.038208
H	0.907679	2.929671	1.153458
O	2.280882	0.337501	-2.533728
H	2.409136	0.311633	-1.562570
O	0.651577	3.293069	-1.837567
H	0.326741	4.194254	-1.941013
H	1.062118	3.255891	-0.934434
O	-3.546128	-0.275265	1.582719
H	-3.729893	-0.017071	2.491869
H	-3.047965	-1.096791	1.669347
O	-0.274406	-0.509101	-2.579522
H	-0.330182	-1.142779	-1.849701
H	0.684600	-0.263579	-2.621500
O	-1.240216	1.613875	-1.610502
H	-0.504136	2.321671	-1.726831
H	-0.880355	0.739196	-2.029654
O	2.446394	0.383567	0.208283
H	3.255380	0.089534	0.639308
H	1.720791	-0.143475	0.610496

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.410049
B1	F2	1.411143
B1	O5	1.455281
B1	F4	1.399075
O5	H6	0.964289
H7	O9	0.984985
H8	O15	0.963041
O9	H13	0.979310
H10	O26	1.046339
O11	H12	0.980696
O11	H14	0.961968
O15	H16	0.979932
O17	H18	0.963511
O17	H19	0.992761
O20	H21	0.962802
O20	H22	0.964664
O23	H24	0.968141
O23	H25	0.990826
O26	H28	1.034530
O26	H27	1.027775
O29	H30	0.962651
O29	H31	0.982878

Solvation input


CPCM Dielectric	-0.09234285Eh
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	-1010.60873968	Eh
Nuclear Repulsion	1066.40338597	Eh
Electronic Energy	-2077.01212565	Eh
One Electron Energy	-3524.69884982	Eh
Two Electron Energy	1447.68672417	Eh
Potential Energy	-2014.92218893	Eh
Kinetic Energy	1004.31344924	Eh
Virial Ratio	2.00626825

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.31512	-2.74333	0.57178
y	26.35865	-22.21578	4.14287
z	-7.67754	9.56363	1.88608
μ [Debye]			11.66117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60873968	Eh
Dispersion correction	-0.01316157	Eh
Final Single Point Energy	-1010.51622268	Eh
CPCM Dielectric	-0.09234285	Eh
Nuclear Repulsion	1066.40338597	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF419_orca
B	-0.146269	-2.224219	1.084002
F	-0.469216	-2.258897	-0.289277
F	-1.309249	-2.515872	1.825897
F	0.804080	-3.217869	1.342455
O	0.359893	-0.893918	1.387338
H	0.565130	-0.789416	2.323474
H	-2.229639	0.762606	1.089998
H	2.150828	1.257129	-2.729605
O	-1.384275	1.206889	0.848407
H	-1.331913	1.440987	-0.584048
O	1.689114	2.995169	0.602649
H	2.007358	2.070965	0.520429
H	-0.706545	0.525198	1.037003
H	0.902868	2.928876	1.154668
O	2.288065	0.324287	-2.533780
H	2.414151	0.302768	-1.562185
O	0.646935	3.295979	-1.832196
H	0.320688	4.196411	-1.935816
H	1.057418	3.259186	-0.929319
O	-3.546961	-0.274193	1.590357
H	-3.733229	-0.014379	2.498648
H	-3.050124	-1.096067	1.679443
O	-0.271761	-0.507206	-2.584133
H	-0.328590	-1.142473	-1.855849
H	0.687378	-0.263687	-2.626257
O	-1.239760	1.612330	-1.611780
H	-0.504769	2.321229	-1.727554
H	-0.878963	0.737991	-2.030383
O	2.447739	0.386338	0.208207
H	3.257114	0.092782	0.639232
H	1.722564	-0.141274	0.610721

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.409962
B1	F2	1.411167
B1	O5	1.455305
B1	F4	1.399036
O5	H6	0.964051
H7	O9	0.985086
H8	O15	0.963003
O9	H13	0.979586
H10	O26	1.045985
O11	H12	0.980914
O11	H14	0.962965
O15	H16	0.979978
O17	H18	0.963303
O17	H19	0.992490
O20	H21	0.962908
O20	H22	0.964500
O23	H24	0.968086
O23	H25	0.990466
O26	H28	1.034346
O26	H27	1.027693
O29	H30	0.962832
O29	H31	0.982991

Solvation input


CPCM Dielectric	-0.09233655Eh
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	-1010.60865000	Eh
Nuclear Repulsion	1066.20735151	Eh
Electronic Energy	-2076.81600152	Eh
One Electron Energy	-3524.32478603	Eh
Two Electron Energy	1447.50878451	Eh
Potential Energy	-2014.92115886	Eh
Kinetic Energy	1004.31250886	Eh
Virial Ratio	2.00626911

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.31934	-2.74733	0.57201
y	26.33911	-22.20089	4.13822
z	-7.64934	9.53053	1.88120
μ [Debye]			11.64548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60865	Eh
Dispersion correction	-0.01314811	Eh
Final Single Point Energy	-1010.51619448	Eh
CPCM Dielectric	-0.09233655	Eh
Nuclear Repulsion	1066.20735151	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF419_orca
B	-0.146783	-2.223805	1.081530
F	-0.470482	-2.257387	-0.290877
F	-1.309361	-2.515186	1.824348
F	0.802856	-3.217826	1.339362
O	0.360267	-0.893108	1.385211
H	0.565011	-0.788764	2.321314
H	-2.231588	0.763576	1.092179
H	2.161171	1.246683	-2.734337
O	-1.386219	1.206510	0.847624
H	-1.332912	1.435352	-0.587142
O	1.684910	2.996390	0.606022
H	2.002075	2.071476	0.526048
H	-0.707488	0.525832	1.037114
H	0.897752	2.931608	1.158004
O	2.295396	0.313915	-2.536763
H	2.419813	0.294046	-1.564831
O	0.642526	3.298441	-1.829603
H	0.314786	4.198737	-1.928471
H	1.058198	3.258589	-0.929647
O	-3.548728	-0.272165	1.597736
H	-3.733125	-0.012466	2.506430
H	-3.051513	-1.093866	1.684968
O	-0.267464	-0.505962	-2.585638
H	-0.329658	-1.141941	-1.858679
H	0.692316	-0.266175	-2.627049
O	-1.238888	1.611689	-1.613603
H	-0.506758	2.324738	-1.723965
H	-0.874335	0.740522	-2.035446
O	2.448158	0.390167	0.204913
H	3.256903	0.096477	0.637349
H	1.723227	-0.138458	0.606651

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.410060
B1	F2	1.410464
B1	O5	1.456048
B1	F4	1.398703
O5	H6	0.963897
H7	O9	0.985214
H8	O15	0.962864
O9	H13	0.979747
H10	O26	1.045733
O11	H12	0.981048
O11	H14	0.963586
O15	H16	0.980064
O17	H18	0.963183
O17	H19	0.992115
O20	H21	0.962897
O20	H22	0.964378
O23	H24	0.967888
O23	H25	0.990147
O26	H28	1.034303
O26	H27	1.027927
O29	H30	0.962976
O29	H31	0.983038

Solvation input


CPCM Dielectric	-0.09234590Eh
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	-1010.60863748	Eh
Nuclear Repulsion	1065.97440050	Eh
Electronic Energy	-2076.58303798	Eh
One Electron Energy	-3523.87015328	Eh
Two Electron Energy	1447.28711529	Eh
Potential Energy	-2014.92235398	Eh
Kinetic Energy	1004.31371650	Eh
Virial Ratio	2.00626788

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.32636	-2.74795	0.57841
y	26.33126	-22.19512	4.13614
z	-7.62699	9.50952	1.88253
μ [Debye]			11.64414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60863748	Eh
Dispersion correction	-0.01313664	Eh
Final Single Point Energy	-1010.51625722	Eh
CPCM Dielectric	-0.0923459	Eh
Nuclear Repulsion	1065.9744005	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF419_orca
B	-0.147935	-2.222803	1.077649
F	-0.473618	-2.254138	-0.293700
F	-1.309790	-2.513701	1.822041
F	0.800720	-3.218083	1.332994
O	0.361246	-0.892360	1.382071
H	0.564976	-0.788397	2.318495
H	-2.233849	0.764025	1.095245
H	2.184317	1.229074	-2.747551
O	-1.388659	1.204486	0.846099
H	-1.334569	1.436328	-0.590722
O	1.677997	2.998479	0.611495
H	1.998549	2.074664	0.532812
H	-0.709692	0.524099	1.035517
H	0.892035	2.931317	1.164401
O	2.305920	0.296400	-2.539895
H	2.427939	0.285425	-1.567339
O	0.637093	3.303353	-1.825201
H	0.302914	4.202010	-1.918263
H	1.051756	3.260631	-0.925140
O	-3.551671	-0.269378	1.608845
H	-3.733056	-0.007487	2.517446
H	-3.052963	-1.090198	1.695865
O	-0.262227	-0.504520	-2.589007
H	-0.329568	-1.143132	-1.865007
H	0.698727	-0.269332	-2.628922
O	-1.237411	1.610843	-1.616381
H	-0.506282	2.326248	-1.724808
H	-0.870379	0.739778	-2.036407
O	2.448367	0.396034	0.201350
H	3.255823	0.102009	0.635959
H	1.723354	-0.134019	0.600833

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.410194
B1	F2	1.409840
B1	O5	1.456714
B1	F4	1.398474
O5	H6	0.963952
H7	O9	0.985102
H8	O15	0.963218
O9	H13	0.979695
H10	O26	1.044927
O11	H12	0.981009
O11	H14	0.963303
O15	H16	0.980242
O17	H18	0.963286
O17	H19	0.991907
O20	H21	0.962831
O20	H22	0.964379
O23	H24	0.967748
O23	H25	0.990121
O26	H28	1.034354
O26	H27	1.028645
O29	H30	0.962975
O29	H31	0.982948

Solvation input


CPCM Dielectric	-0.09237314Eh
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	-1010.60855358	Eh
Nuclear Repulsion	1065.61080674	Eh
Electronic Energy	-2076.21936032	Eh
One Electron Energy	-3523.16852066	Eh
Two Electron Energy	1446.94916034	Eh
Potential Energy	-2014.92184878	Eh
Kinetic Energy	1004.31329520	Eh
Virial Ratio	2.00626822

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.34436	-2.75183	0.59253
y	26.32050	-22.18240	4.13810
z	-7.59087	9.47298	1.88212
μ [Debye]			11.65279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60855358	Eh
Dispersion correction	-0.01311678	Eh
Final Single Point Energy	-1010.51628744	Eh
CPCM Dielectric	-0.09237314	Eh
Nuclear Repulsion	1065.61080674	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF419_orca
B	-0.150799	-2.220652	1.071788
F	-0.480756	-2.248714	-0.298479
F	-1.310881	-2.510640	1.819512
F	0.797067	-3.218051	1.322300
O	0.361857	-0.891621	1.376968
H	0.564869	-0.788338	2.313788
H	-2.235977	0.764859	1.099057
H	2.223218	1.197407	-2.768596
O	-1.391527	1.201833	0.843726
H	-1.336114	1.430549	-0.597246
O	1.668455	3.002654	0.620669
H	1.993483	2.081224	0.535305
H	-0.713406	0.521159	1.033621
H	0.882191	2.928134	1.170813
O	2.324795	0.265673	-2.544594
H	2.438394	0.268178	-1.570613
O	0.625909	3.314859	-1.815412
H	0.282456	4.211066	-1.900412
H	1.040748	3.269662	-0.915077
O	-3.554273	-0.264213	1.626725
H	-3.733362	0.000940	2.534768
H	-3.056766	-1.085680	1.715420
O	-0.254451	-0.502689	-2.595593
H	-0.324838	-1.143307	-1.873703
H	0.708548	-0.273852	-2.635128
O	-1.235762	1.608521	-1.620182
H	-0.507392	2.329721	-1.722989
H	-0.862073	0.741058	-2.043018
O	2.447614	0.403450	0.196994
H	3.254796	0.112619	0.634078
H	1.724028	-0.128077	0.596390

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.410310
B1	F2	1.409713
B1	O5	1.456803
B1	F4	1.398575
O5	H6	0.964113
H7	O9	0.984498
H8	O15	0.963651
O9	H13	0.979400
H10	O26	1.043141
O11	H12	0.980797
O11	H14	0.962509
O15	H16	0.980587
O17	H18	0.963521
O17	H19	0.992339
O20	H21	0.962767
O20	H22	0.964463
O23	H24	0.967714
O23	H25	0.990604
O26	H28	1.034855
O26	H27	1.030156
O29	H30	0.962896
O29	H31	0.982657

Solvation input


CPCM Dielectric	-0.09254241Eh
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	-1010.60840224	Eh
Nuclear Repulsion	1064.95931015	Eh
Electronic Energy	-2075.56771240	Eh
One Electron Energy	-3521.90345984	Eh
Two Electron Energy	1446.33574744	Eh
Potential Energy	-2014.92162324	Eh
Kinetic Energy	1004.31322099	Eh
Virial Ratio	2.00626815

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.38201	-2.76826	0.61375
y	26.29960	-22.15768	4.14192
z	-7.54280	9.41523	1.87243
μ [Debye]			11.65857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60840224	Eh
Dispersion correction	-0.01308336	Eh
Final Single Point Energy	-1010.51630913	Eh
CPCM Dielectric	-0.09254241	Eh
Nuclear Repulsion	1064.95931015	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF419_orca
B	-0.153595	-2.221852	1.071403
F	-0.488047	-2.248280	-0.297909
F	-1.311779	-2.510706	1.822752
F	0.793806	-3.220875	1.318340
O	0.361724	-0.893952	1.375865
H	0.566717	-0.791284	2.312313
H	-2.236380	0.763702	1.098501
H	2.250133	1.180495	-2.785857
O	-1.392425	1.199307	0.840676
H	-1.336213	1.432071	-0.600856
O	1.661988	3.003878	0.626726
H	1.989697	2.084424	0.532241
H	-0.715179	0.517893	1.030132
H	0.874601	2.921685	1.173862
O	2.333755	0.250655	-2.547162
H	2.441299	0.265378	-1.572676
O	0.622304	3.323286	-1.811785
H	0.267862	4.216128	-1.889549
H	1.033481	3.276993	-0.909713
O	-3.554751	-0.261772	1.634744
H	-3.727284	0.007774	2.542814
H	-3.057637	-1.083398	1.724394
O	-0.248910	-0.500234	-2.596345
H	-0.323161	-1.142713	-1.876256
H	0.715896	-0.277670	-2.633970
O	-1.233267	1.609889	-1.622752
H	-0.505703	2.333283	-1.723758
H	-0.855997	0.742542	-2.043173
O	2.444064	0.406793	0.192859
H	3.251337	0.120393	0.632689
H	1.721726	-0.126127	0.592297

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.410444
B1	F2	1.409813
B1	O5	1.456561
B1	F4	1.398783
O5	H6	0.964105
H7	O9	0.984117
H8	O15	0.963624
O9	H13	0.979225
H10	O26	1.042348
O11	H12	0.980671
O11	H14	0.962337
O15	H16	0.980513
O17	H18	0.963765
O17	H19	0.992443
O20	H21	0.962816
O20	H22	0.964484
O23	H24	0.967895
O23	H25	0.990859
O26	H28	1.035074
O26	H27	1.030946
O29	H30	0.962894
O29	H31	0.982510

Solvation input


CPCM Dielectric	-0.09275172Eh
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	-1010.60832292	Eh
Nuclear Repulsion	1064.59696521	Eh
Electronic Energy	-2075.20528814	Eh
One Electron Energy	-3521.18844950	Eh
Two Electron Energy	1445.98316136	Eh
Potential Energy	-2014.92174689	Eh
Kinetic Energy	1004.31342397	Eh
Virial Ratio	2.00626786

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.41843	-2.78666	0.63177
y	26.31058	-22.16046	4.15013
z	-7.54788	9.40446	1.85658
μ [Debye]			11.66726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60832292	Eh
Dispersion correction	-0.01307007	Eh
Final Single Point Energy	-1010.51631825	Eh
CPCM Dielectric	-0.09275172	Eh
Nuclear Repulsion	1064.59696521	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF419_orca
B	-0.153595	-2.221852	1.071403
F	-0.488047	-2.248280	-0.297909
F	-1.311779	-2.510706	1.822752
F	0.793806	-3.220875	1.318340
O	0.361724	-0.893952	1.375865
H	0.566717	-0.791284	2.312313
H	-2.236380	0.763702	1.098501
H	2.250133	1.180495	-2.785857
O	-1.392425	1.199307	0.840676
H	-1.336213	1.432071	-0.600856
O	1.661988	3.003878	0.626726
H	1.989697	2.084424	0.532241
H	-0.715179	0.517893	1.030132
H	0.874601	2.921685	1.173862
O	2.333755	0.250655	-2.547162
H	2.441299	0.265378	-1.572676
O	0.622304	3.323286	-1.811785
H	0.267862	4.216128	-1.889549
H	1.033481	3.276993	-0.909713
O	-3.554751	-0.261772	1.634744
H	-3.727284	0.007774	2.542814
H	-3.057637	-1.083398	1.724394
O	-0.248910	-0.500234	-2.596345
H	-0.323161	-1.142713	-1.876256
H	0.715896	-0.277670	-2.633970
O	-1.233267	1.609889	-1.622752
H	-0.505703	2.333283	-1.723758
H	-0.855997	0.742542	-2.043173
O	2.444064	0.406793	0.192859
H	3.251337	0.120393	0.632689
H	1.721726	-0.126127	0.592297

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.410444
B1	F2	1.409813
B1	O5	1.456561
B1	F4	1.398783
O5	H6	0.964105
H7	O9	0.984117
H8	O15	0.963624
O9	H13	0.979225
H10	O26	1.042348
O11	H12	0.980671
O11	H14	0.962337
O15	H16	0.980513
O17	H18	0.963765
O17	H19	0.992443
O20	H21	0.962816
O20	H22	0.964484
O23	H24	0.967895
O23	H25	0.990859
O26	H28	1.035074
O26	H27	1.030946
O29	H30	0.962894
O29	H31	0.982510

Solvation input


CPCM Dielectric	-0.09275085Eh
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	-1010.60830378	Eh
Nuclear Repulsion	1064.59696521	Eh
Electronic Energy	-2075.20526900	Eh
One Electron Energy	-3521.18740824	Eh
Two Electron Energy	1445.98213925	Eh
Potential Energy	-2014.92049616	Eh
Kinetic Energy	1004.31219237	Eh
Virial Ratio	2.00626908

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.41843	-2.78665	0.63178
y	26.31058	-22.16051	4.15007
z	-7.54788	9.40430	1.85642
μ [Debye]			11.66697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60830378	Eh
Dispersion correction	-0.01307007	Eh
Final Single Point Energy	-1010.51629911	Eh
CPCM Dielectric	-0.09275085	Eh
Nuclear Repulsion	1064.59696521	Eh

Report data

This HTML file

Title:	/9H2O/7H2O-OH-H3O-BF3/water CONF419_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497628
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18BF3O9
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

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