/8H2O/8h2O-BF3/water CONF14

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF14_orca
B	1.953882	-0.141111	0.786003
F	2.855028	0.115448	1.808890
F	1.416693	1.072719	0.318621
F	2.568691	-0.810638	-0.260899
O	0.877472	-1.016677	1.343351
H	0.381160	-0.615227	2.148588
H	0.147113	-1.424891	0.656079
H	0.530318	1.191994	-1.614551
H	-2.786384	0.211450	-3.089165
O	-0.805232	-1.945092	-0.160996
H	-1.545451	-1.290124	-0.145623
O	-0.376864	0.011184	3.292982
H	-0.951279	0.676087	2.830345
H	-0.448499	-1.926301	-1.085291
H	0.259081	0.531591	3.797268
O	0.180404	1.007245	-2.494575
H	0.720132	1.525066	-3.099193
O	-2.594594	0.974545	-2.530612
H	-1.621627	1.069994	-2.585333
O	-1.859729	1.716635	1.878592
H	-2.200478	1.128035	1.171088
H	-1.185254	2.247951	1.443814
O	0.224662	-1.756537	-2.633878
H	1.143822	-2.013409	-2.508122
H	0.248746	-0.780012	-2.669781
O	-2.701559	-0.031160	-0.061706
H	-2.719767	0.357863	-0.974675
H	-3.590085	-0.367561	0.097680

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	1.407267
B1	F2	1.387150
B1	F4	1.386456
B1	O5	1.495296
O5	H7	1.082777
O5	H6	1.027567
H8	O16	0.964891
H9	O18	0.964924
O10	H11	0.988506
O10	H14	0.990925
O12	H13	0.993016
O12	H15	0.964134
O16	H17	0.961773
O18	H19	0.979168
O20	H22	0.962416
O20	H21	0.981388
O23	H25	0.977482
O23	H24	0.962628
O26	H27	0.992564
O26	H28	0.963352

Solvation input


CPCM Dielectric	-0.08393242Eh
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	-934.31516028	Eh
Nuclear Repulsion	933.61000467	Eh
Electronic Energy	-1867.92516495	Eh
One Electron Energy	-3155.19572379	Eh
Two Electron Energy	1287.27055885	Eh
Potential Energy	-1862.84162671	Eh
Kinetic Energy	928.52646643	Eh
Virial Ratio	2.00623428

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.03440	19.72703	-2.30737
y	0.80411	0.57330	1.37741
z	-8.52110	5.92411	-2.59699
μ [Debye]			9.49883

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31516028	Eh
Dispersion correction	-0.01145291	Eh
Final Single Point Energy	-934.23254358	Eh
CPCM Dielectric	-0.08393242	Eh
Nuclear Repulsion	933.61000467	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF14_orca
B	1.947943	-0.142076	0.781812
F	2.848771	0.128719	1.802706
F	1.403993	1.064875	0.304360
F	2.566193	-0.815781	-0.261967
O	0.877933	-1.019855	1.342749
H	0.382623	-0.617667	2.148191
H	0.147186	-1.429332	0.656615
H	0.536616	1.187137	-1.610795
H	-2.790440	0.221629	-3.087307
O	-0.808062	-1.947735	-0.160543
H	-1.546591	-1.291197	-0.144924
O	-0.374811	0.012498	3.292595
H	-0.950877	0.675236	2.829084
H	-0.449546	-1.926163	-1.084435
H	0.260557	0.535562	3.794148
O	0.179839	1.009107	-2.490304
H	0.721474	1.524761	-3.096999
O	-2.591139	0.978038	-2.525094
H	-1.619995	1.070829	-2.585400
O	-1.858752	1.716705	1.876758
H	-2.200547	1.125987	1.171818
H	-1.183202	2.245297	1.439686
O	0.231419	-1.754565	-2.630605
H	1.149965	-2.012821	-2.502831
H	0.258099	-0.777799	-2.666963
O	-2.703981	-0.032743	-0.059999
H	-2.721471	0.359393	-0.970920
H	-3.592794	-0.368967	0.097472

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	1.407328
B1	F2	1.388181
B1	F4	1.387655
B1	O5	1.493341
O5	H7	1.082794
O5	H6	1.027533
H8	O16	0.965671
H9	O18	0.963306
O10	H11	0.988287
O10	H14	0.991249
O12	H13	0.992933
O12	H15	0.963765
O16	H17	0.962988
O18	H19	0.977429
O20	H22	0.962709
O20	H21	0.981179
O23	H25	0.977806
O23	H24	0.962678
O26	H27	0.991894
O26	H28	0.963240

Solvation input


CPCM Dielectric	-0.08346431Eh
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	-934.31544176	Eh
Nuclear Repulsion	934.19379946	Eh
Electronic Energy	-1868.50924122	Eh
One Electron Energy	-3156.35942010	Eh
Two Electron Energy	1287.85017888	Eh
Potential Energy	-1862.84322908	Eh
Kinetic Energy	928.52778732	Eh
Virial Ratio	2.00623315

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.97378	19.67898	-2.29479
y	0.80317	0.56566	1.36883
z	-8.47207	5.88587	-2.58619
μ [Debye]			9.45199

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31544176	Eh
Dispersion correction	-0.01146489	Eh
Final Single Point Energy	-934.23261948	Eh
CPCM Dielectric	-0.08346431	Eh
Nuclear Repulsion	934.19379946	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF14_orca
B	1.939152	-0.144855	0.774246
F	2.842307	0.139483	1.790622
F	1.387346	1.056270	0.290510
F	2.559788	-0.820235	-0.268948
O	0.877386	-1.024469	1.341094
H	0.386076	-0.621283	2.148377
H	0.142904	-1.429628	0.656927
H	0.541239	1.181413	-1.606800
H	-2.790234	0.233218	-3.084203
O	-0.812369	-1.952292	-0.159481
H	-1.550304	-1.295346	-0.145092
O	-0.371522	0.015286	3.291272
H	-0.946501	0.677471	2.825962
H	-0.450131	-1.927528	-1.082078
H	0.263812	0.539815	3.790972
O	0.181851	1.008555	-2.487022
H	0.725177	1.524083	-3.093263
O	-2.588925	0.985269	-2.518767
H	-1.618586	1.077336	-2.575403
O	-1.858185	1.715885	1.873144
H	-2.201096	1.123919	1.170039
H	-1.182779	2.243198	1.433933
O	0.244476	-1.754049	-2.623729
H	1.163784	-2.007328	-2.491098
H	0.267116	-0.776981	-2.663807
O	-2.708563	-0.035516	-0.058358
H	-2.725075	0.358588	-0.967973
H	-3.597742	-0.371195	0.097845

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	1.407548
B1	F2	1.389085
B1	F4	1.389094
B1	O5	1.490766
O5	H7	1.082452
O5	H6	1.027448
H8	O16	0.966349
H9	O18	0.962197
O10	H11	0.988096
O10	H14	0.991471
O12	H13	0.992776
O12	H15	0.963577
O16	H17	0.963587
O18	H19	0.976341
O20	H22	0.962880
O20	H21	0.981004
O23	H25	0.978152
O23	H24	0.962740
O26	H27	0.991459
O26	H28	0.963182

Solvation input


CPCM Dielectric	-0.08309173Eh
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	-934.31578689	Eh
Nuclear Repulsion	934.97646860	Eh
Electronic Energy	-1869.29225549	Eh
One Electron Energy	-3157.90459227	Eh
Two Electron Energy	1288.61233678	Eh
Potential Energy	-1862.84388251	Eh
Kinetic Energy	928.52809562	Eh
Virial Ratio	2.00623319

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.89049	19.60877	-2.28172
y	0.82077	0.55024	1.37101
z	-8.38338	5.82546	-2.55792
μ [Debye]			9.38363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31578689	Eh
Dispersion correction	-0.01148269	Eh
Final Single Point Energy	-934.23271167	Eh
CPCM Dielectric	-0.08309173	Eh
Nuclear Repulsion	934.9764686	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF14_orca
B	1.923204	-0.149757	0.757479
F	2.830089	0.159807	1.764225
F	1.355204	1.039795	0.261379
F	2.549511	-0.829461	-0.281699
O	0.876613	-1.033100	1.338599
H	0.389256	-0.627221	2.146812
H	0.139533	-1.443981	0.661186
H	0.551325	1.171344	-1.599479
H	-2.798450	0.260312	-3.077528
O	-0.819713	-1.959479	-0.158684
H	-1.556540	-1.301583	-0.145031
O	-0.363134	0.021714	3.288424
H	-0.943360	0.677434	2.820500
H	-0.450267	-1.929242	-1.078314
H	0.271498	0.554162	3.780894
O	0.187332	1.008879	-2.480436
H	0.733825	1.523308	-3.084531
O	-2.584130	1.002133	-2.503145
H	-1.613598	1.086897	-2.563409
O	-1.857734	1.714783	1.866387
H	-2.206470	1.119100	1.169143
H	-1.183838	2.237732	1.419657
O	0.269551	-1.750789	-2.610712
H	1.188143	-2.000857	-2.466051
H	0.289998	-0.773467	-2.650871
O	-2.718227	-0.042422	-0.053626
H	-2.730418	0.360079	-0.959399
H	-3.608793	-0.377019	0.097184

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	1.408465
B1	F2	1.389895
B1	F4	1.390737
B1	O5	1.487733
O5	H7	1.082127
O5	H6	1.027357
H8	O16	0.966939
H9	O18	0.962365
O10	H11	0.987890
O10	H14	0.991526
O12	H13	0.992766
O12	H15	0.963735
O16	H17	0.963443
O18	H19	0.976089
O20	H22	0.962901
O20	H21	0.981124
O23	H25	0.978360
O23	H24	0.962950
O26	H27	0.991252
O26	H28	0.963227

Solvation input


CPCM Dielectric	-0.08211376Eh
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	-934.31638933	Eh
Nuclear Repulsion	936.48134187	Eh
Electronic Energy	-1870.79773119	Eh
One Electron Energy	-3160.89330865	Eh
Two Electron Energy	1290.09557746	Eh
Potential Energy	-1862.83697318	Eh
Kinetic Energy	928.52058385	Eh
Virial Ratio	2.00624198

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.74530	19.47920	-2.26610
y	0.84172	0.51809	1.35981
z	-8.20139	5.69420	-2.50719
μ [Debye]			9.25936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31638933	Eh
Dispersion correction	-0.01151385	Eh
Final Single Point Energy	-934.23282823	Eh
CPCM Dielectric	-0.08211376	Eh
Nuclear Repulsion	936.48134187	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF14_orca
B	1.906712	-0.157197	0.736384
F	2.820609	0.183452	1.727340
F	1.315505	1.017564	0.227990
F	2.535920	-0.841991	-0.298498
O	0.876167	-1.043811	1.337016
H	0.394870	-0.631681	2.146003
H	0.132039	-1.454238	0.667154
H	0.561867	1.156179	-1.590905
H	-2.809084	0.300942	-3.072376
O	-0.826372	-1.969567	-0.156298
H	-1.563799	-1.312537	-0.143719
O	-0.354098	0.029936	3.283225
H	-0.935195	0.681229	2.810454
H	-0.448138	-1.932946	-1.071994
H	0.281603	0.568195	3.768241
O	0.194268	1.008739	-2.473716
H	0.746579	1.522467	-3.072667
O	-2.577707	1.026254	-2.481942
H	-1.606096	1.098566	-2.547669
O	-1.860655	1.712311	1.858001
H	-2.217200	1.110232	1.169771
H	-1.190191	2.229715	1.399658
O	0.300550	-1.748878	-2.593209
H	1.219058	-1.986973	-2.425852
H	0.309913	-0.771207	-2.639119
O	-2.729348	-0.053347	-0.048968
H	-2.734678	0.362071	-0.949184
H	-3.622687	-0.384352	0.093874

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	1.409984
B1	F2	1.390411
B1	F4	1.391340
B1	O5	1.486225
O5	H7	1.082078
O5	H6	1.027598
H8	O16	0.967586
H9	O18	0.963444
O10	H11	0.987748
O10	H14	0.991414
O12	H13	0.992657
O12	H15	0.963887
O16	H17	0.963175
O18	H19	0.976513
O20	H22	0.962968
O20	H21	0.981470
O23	H25	0.978793
O23	H24	0.963512
O26	H27	0.991458
O26	H28	0.963339

Solvation input


CPCM Dielectric	-0.08107062Eh
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	-934.31709472	Eh
Nuclear Repulsion	938.30469704	Eh
Electronic Energy	-1872.62179176	Eh
One Electron Energy	-3164.50603454	Eh
Two Electron Energy	1291.88424278	Eh
Potential Energy	-1862.82886593	Eh
Kinetic Energy	928.51177120	Eh
Virial Ratio	2.00625229

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.58591	19.33898	-2.24693
y	0.89015	0.47280	1.36294
z	-7.97128	5.52499	-2.44629
μ [Debye]			9.12597

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31709472	Eh
Dispersion correction	-0.01155419	Eh
Final Single Point Energy	-934.2328991	Eh
CPCM Dielectric	-0.08107062	Eh
Nuclear Repulsion	938.30469704	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF14_orca
B	1.906111	-0.158357	0.732094
F	2.821731	0.186329	1.718103
F	1.308470	1.014085	0.226107
F	2.533501	-0.842352	-0.302941
O	0.877881	-1.046547	1.337463
H	0.396172	-0.632519	2.145596
H	0.132629	-1.458283	0.669203
H	0.558412	1.152726	-1.591440
H	-2.809095	0.313552	-3.071246
O	-0.826420	-1.970766	-0.154671
H	-1.564577	-1.314500	-0.141920
O	-0.351587	0.031378	3.280458
H	-0.934284	0.681283	2.807620
H	-0.447846	-1.934408	-1.069888
H	0.284533	0.570656	3.763768
O	0.194875	1.007080	-2.475943
H	0.749830	1.521637	-3.071424
O	-2.576489	1.035001	-2.477093
H	-1.604218	1.104167	-2.543196
O	-1.862923	1.710120	1.856189
H	-2.220919	1.107128	1.169566
H	-1.195023	2.227908	1.394923
O	0.306103	-1.750348	-2.587927
H	1.223892	-1.983294	-2.410296
H	0.311120	-0.772867	-2.636358
O	-2.731360	-0.055895	-0.049740
H	-2.734612	0.361740	-0.949079
H	-3.625499	-0.385523	0.091075

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	1.409900
B1	F2	1.389022
B1	F4	1.390239
B1	O5	1.487484
O5	H7	1.082358
O5	H6	1.027882
H8	O16	0.967325
H9	O18	0.963126
O10	H11	0.987787
O10	H14	0.991091
O12	H13	0.992718
O12	H15	0.963877
O16	H17	0.962986
O18	H19	0.976967
O20	H22	0.962788
O20	H21	0.981433
O23	H25	0.978693
O23	H24	0.963407
O26	H27	0.991585
O26	H28	0.963311

Solvation input


CPCM Dielectric	-0.08090487Eh
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	-934.31721857	Eh
Nuclear Repulsion	938.66667632	Eh
Electronic Energy	-1872.98389488	Eh
One Electron Energy	-3165.22036395	Eh
Two Electron Energy	1292.23646907	Eh
Potential Energy	-1862.83668285	Eh
Kinetic Energy	928.51946428	Eh
Virial Ratio	2.00624408

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.57352	19.32656	-2.24696
y	0.89829	0.47019	1.36848
z	-7.92543	5.49155	-2.43389
μ [Debye]			9.10992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31721857	Eh
Dispersion correction	-0.01156185	Eh
Final Single Point Energy	-934.23292491	Eh
CPCM Dielectric	-0.08090487	Eh
Nuclear Repulsion	938.66667632	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF14_orca
B	1.916611	-0.155215	0.738327
F	2.831481	0.176170	1.724820
F	1.322102	1.022822	0.244903
F	2.537814	-0.834675	-0.300056
O	0.881869	-1.044756	1.339609
H	0.395908	-0.630179	2.145543
H	0.137063	-1.454321	0.668746
H	0.548440	1.155095	-1.599033
H	-2.804454	0.316581	-3.073415
O	-0.821589	-1.968136	-0.151119
H	-1.560858	-1.312925	-0.139396
O	-0.353329	0.028934	3.277371
H	-0.935855	0.680547	2.806476
H	-0.446661	-1.937106	-1.067620
H	0.283600	0.564819	3.763007
O	0.190242	1.004011	-2.484003
H	0.745294	1.518954	-3.078676
O	-2.577922	1.039084	-2.479408
H	-1.605148	1.109180	-2.545349
O	-1.867693	1.706420	1.857678
H	-2.222749	1.104847	1.168623
H	-1.201962	2.227951	1.398223
O	0.295919	-1.755139	-2.587002
H	1.212258	-1.987381	-2.408272
H	0.301399	-0.778302	-2.637434
O	-2.727923	-0.055901	-0.054975
H	-2.731220	0.362467	-0.954279
H	-3.622243	-0.384719	0.085707

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	1.408786
B1	F2	1.385630
B1	F4	1.387731
B1	O5	1.491145
O5	H7	1.082837
O5	H6	1.028378
H8	O16	0.966594
H9	O18	0.962378
O10	H11	0.987906
O10	H14	0.990711
O12	H13	0.992813
O12	H15	0.963688
O16	H17	0.962749
O18	H19	0.977523
O20	H22	0.962440
O20	H21	0.981199
O23	H25	0.978153
O23	H24	0.962059
O26	H27	0.991862
O26	H28	0.963183

Solvation input


CPCM Dielectric	-0.08134836Eh
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	-934.31698791	Eh
Nuclear Repulsion	938.16890952	Eh
Electronic Energy	-1872.48589744	Eh
One Electron Energy	-3164.22782739	Eh
Two Electron Energy	1291.74192995	Eh
Potential Energy	-1862.85561139	Eh
Kinetic Energy	928.53862347	Eh
Virial Ratio	2.00622307

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.65753	19.40264	-2.25489
y	0.88306	0.49912	1.38219
z	-8.00179	5.53632	-2.46547
μ [Debye]			9.19046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31698791	Eh
Dispersion correction	-0.01154901	Eh
Final Single Point Energy	-934.23292664	Eh
CPCM Dielectric	-0.08134836	Eh
Nuclear Repulsion	938.16890952	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF14_orca
B	1.913050	-0.156686	0.731356
F	2.831235	0.185720	1.711197
F	1.308527	1.015873	0.234801
F	2.533769	-0.837475	-0.306395
O	0.884766	-1.049747	1.340169
H	0.399489	-0.632069	2.145409
H	0.137093	-1.458614	0.671644
H	0.551312	1.147683	-1.597657
H	-2.809216	0.340827	-3.073378
O	-0.822956	-1.971789	-0.147659
H	-1.562327	-1.316807	-0.136421
O	-0.349545	0.031503	3.273819
H	-0.934140	0.680114	2.801152
H	-0.446123	-1.939041	-1.063568
H	0.287451	0.570594	3.755946
O	0.190833	1.001959	-2.483074
H	0.747821	1.516451	-3.076592
O	-2.574724	1.053995	-2.469940
H	-1.601592	1.117351	-2.538404
O	-1.871019	1.703152	1.854507
H	-2.229038	1.099029	1.168935
H	-1.207450	2.223198	1.389859
O	0.306397	-1.757996	-2.578472
H	1.222934	-1.981770	-2.386900
H	0.304661	-0.781109	-2.634258
O	-2.731772	-0.060836	-0.055594
H	-2.731761	0.364050	-0.952079
H	-3.627288	-0.388428	0.080610

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	1.409578
B1	F2	1.385783
B1	F4	1.387693
B1	O5	1.491838
O5	H7	1.083103
O5	H6	1.028766
H8	O16	0.967028
H9	O18	0.963189
O10	H11	0.987824
O10	H14	0.990941
O12	H13	0.992906
O12	H15	0.963758
O16	H17	0.962913
O18	H19	0.977593
O20	H22	0.962637
O20	H21	0.981403
O23	H24	0.962712
O23	H25	0.978480
O26	H27	0.992075
O26	H28	0.963233

Solvation input


CPCM Dielectric	-0.08104577Eh
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	-934.31723583	Eh
Nuclear Repulsion	938.71027810	Eh
Electronic Energy	-1873.02751394	Eh
One Electron Energy	-3165.29732138	Eh
Two Electron Energy	1292.26980744	Eh
Potential Energy	-1862.84686121	Eh
Kinetic Energy	928.52962538	Eh
Virial Ratio	2.00623309

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.62033	19.36733	-2.25300
y	0.89437	0.49531	1.38968
z	-7.92778	5.47380	-2.45398
μ [Debye]			9.17490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31723583	Eh
Dispersion correction	-0.01156225	Eh
Final Single Point Energy	-934.23295126	Eh
CPCM Dielectric	-0.08104577	Eh
Nuclear Repulsion	938.7102781	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF14_orca
B	1.915027	-0.155055	0.730413
F	2.836788	0.187856	1.707368
F	1.304930	1.016789	0.238296
F	2.532961	-0.832890	-0.311302
O	0.890617	-1.052643	1.341427
H	0.403902	-0.633623	2.145657
H	0.141589	-1.460968	0.673587
H	0.547927	1.143899	-1.599216
H	-2.813852	0.365027	-3.076400
O	-0.822147	-1.972629	-0.143184
H	-1.561483	-1.317636	-0.132776
O	-0.346496	0.032247	3.270726
H	-0.933741	0.678034	2.797169
H	-0.447359	-1.941743	-1.060528
H	0.289666	0.574318	3.750732
O	0.189152	0.995903	-2.484992
H	0.746356	1.510731	-3.078479
O	-2.572546	1.069053	-2.464304
H	-1.599019	1.126136	-2.534020
O	-1.875263	1.697194	1.853159
H	-2.233350	1.092435	1.168016
H	-1.216214	2.221200	1.386060
O	0.310213	-1.766198	-2.573472
H	1.227268	-1.979517	-2.368016
H	0.300047	-0.789523	-2.636564
O	-2.733706	-0.064115	-0.059382
H	-2.730867	0.366227	-0.953388
H	-3.630032	-0.391376	0.072431

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	1.409828
B1	F2	1.386244
B1	F4	1.387974
B1	O5	1.492789
O5	H7	1.083412
O5	H6	1.029201
H8	O16	0.967068
H9	O18	0.963609
O10	H11	0.987796
O10	H14	0.991433
O12	H13	0.993053
O12	H15	0.963820
O16	H17	0.963198
O18	H19	0.977688
O20	H22	0.962865
O20	H21	0.981520
O23	H24	0.963694
O23	H25	0.978764
O26	H27	0.992194
O26	H28	0.963263

Solvation input


CPCM Dielectric	-0.08106181Eh
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	-934.31726956	Eh
Nuclear Repulsion	938.65815184	Eh
Electronic Energy	-1872.97542140	Eh
One Electron Energy	-3165.19217270	Eh
Two Electron Energy	1292.21675130	Eh
Potential Energy	-1862.83775318	Eh
Kinetic Energy	928.52048363	Eh
Virial Ratio	2.00624304

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.64170	19.37170	-2.27000
y	0.88890	0.51784	1.40675
z	-7.92159	5.45886	-2.46273
μ [Debye]			9.23373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31726956	Eh
Dispersion correction	-0.0115623	Eh
Final Single Point Energy	-934.23296003	Eh
CPCM Dielectric	-0.08106181	Eh
Nuclear Repulsion	938.65815184	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF14_orca
B	1.915027	-0.155055	0.730413
F	2.836788	0.187856	1.707368
F	1.304930	1.016789	0.238296
F	2.532961	-0.832890	-0.311302
O	0.890617	-1.052643	1.341427
H	0.403902	-0.633623	2.145657
H	0.141589	-1.460968	0.673587
H	0.547927	1.143899	-1.599216
H	-2.813852	0.365027	-3.076400
O	-0.822147	-1.972629	-0.143184
H	-1.561483	-1.317636	-0.132776
O	-0.346496	0.032247	3.270726
H	-0.933741	0.678034	2.797169
H	-0.447359	-1.941743	-1.060528
H	0.289666	0.574318	3.750732
O	0.189152	0.995903	-2.484992
H	0.746356	1.510731	-3.078479
O	-2.572546	1.069053	-2.464304
H	-1.599019	1.126136	-2.534020
O	-1.875263	1.697194	1.853159
H	-2.233350	1.092435	1.168016
H	-1.216214	2.221200	1.386060
O	0.310213	-1.766198	-2.573472
H	1.227268	-1.979517	-2.368016
H	0.300047	-0.789523	-2.636564
O	-2.733706	-0.064115	-0.059382
H	-2.730867	0.366227	-0.953388
H	-3.630032	-0.391376	0.072431

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	1.409828
B1	F2	1.386244
B1	F4	1.387974
B1	O5	1.492789
O5	H7	1.083412
O5	H6	1.029201
H8	O16	0.967068
H9	O18	0.963609
O10	H11	0.987796
O10	H14	0.991433
O12	H13	0.993053
O12	H15	0.963820
O16	H17	0.963198
O18	H19	0.977688
O20	H22	0.962865
O20	H21	0.981520
O23	H24	0.963694
O23	H25	0.978764
O26	H27	0.992194
O26	H28	0.963263

Solvation input


CPCM Dielectric	-0.08106054Eh
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	-934.31723755	Eh
Nuclear Repulsion	938.65815184	Eh
Electronic Energy	-1872.97538939	Eh
One Electron Energy	-3165.19020819	Eh
Two Electron Energy	1292.21481880	Eh
Potential Energy	-1862.83567907	Eh
Kinetic Energy	928.51844152	Eh
Virial Ratio	2.00624521

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.64170	19.37172	-2.26998
y	0.88890	0.51773	1.40664
z	-7.92159	5.45888	-2.46271
μ [Debye]			9.23355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31723755	Eh
Dispersion correction	-0.0115623	Eh
Final Single Point Energy	-934.23292802	Eh
CPCM Dielectric	-0.08106054	Eh
Nuclear Repulsion	938.65815184	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/water CONF14_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495851
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16BF3O8
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