/15H2O/14H2OBF3OH/water CONF193

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF193_orca
B	0.405375	0.883340	-1.515872
F	1.678313	0.756286	-2.124251
F	0.150338	2.242852	-1.287693
F	-0.547910	0.394215	-2.455075
O	0.333373	0.182561	-0.262175
H	-3.175414	2.100794	-0.806704
H	3.904958	-1.818273	-0.638617
O	-1.721225	-2.444552	-1.532055
H	-1.713386	-1.579780	-1.954575
O	0.061187	3.046219	2.248948
H	-0.605338	2.344081	2.179726
H	-0.804735	-2.552193	-1.207727
H	0.052801	3.449592	1.374554
O	-2.908282	2.671189	-0.048582
H	-2.078509	3.067133	-0.333901
O	3.229808	-2.153309	-1.271068
H	2.987081	-1.375714	-1.784508
O	0.687138	-0.599293	3.645385
H	1.195496	-0.049025	3.014979
H	-0.151390	-0.134661	3.732471
O	-4.935632	-0.934860	-0.738000
H	-4.961595	-1.664483	-1.365083
H	-4.275738	-1.219480	-0.071645
O	5.108504	-1.086696	0.382536
H	5.896015	-1.108826	-0.169730
H	4.781685	-0.161437	0.304040
O	-1.713221	0.760102	1.514856
H	-2.227619	1.423485	1.002173
H	-0.968840	0.541106	0.917689
O	0.720216	-2.483646	-0.329227
H	1.679963	-2.468905	-0.545264
H	0.593497	-2.652863	0.630946
O	-2.865705	-1.737070	0.914052
H	-2.496454	-0.863310	1.150843
H	-2.406190	-1.988516	0.085283
O	1.931863	1.030494	1.771227
H	1.401852	0.671546	1.022892
H	1.438890	1.842552	2.007838
O	-0.108679	-2.798012	2.232868
H	-1.016943	-2.579462	1.988772
H	0.199342	-2.015824	2.742180
O	4.060347	1.406280	0.074041
H	3.594031	1.279418	-0.759143
H	3.347146	1.359965	0.744898
O	-3.565249	1.007405	-2.079898
H	-4.036619	0.280536	-1.614872
H	0.454715	-0.794226	-0.330504
H	-2.690476	0.656721	-2.279332

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	1.416559
B1	F3	1.401921
B1	O5	1.438065
B1	F4	1.424815
O5	H47	0.986664
H6	O14	0.985626
H7	O16	0.983906
O8	H9	0.962505
O8	H12	0.978125
O10	H13	0.962988
O10	H11	0.970590
O14	H15	0.962654
O16	H17	0.962908
O18	H19	0.979099
O18	H20	0.962599
O21	H23	0.980050
O21	H22	0.962422
O24	H26	0.984417
O24	H25	0.962113
O27	H29	0.979117
O27	H28	0.983629
O30	H32	0.983171
O30	H31	0.983872
O33	H35	0.980427
O33	H34	0.977687
O36	H38	0.979002
O36	H37	0.984764
O39	H40	0.965552
O39	H41	0.982901
O42	H44	0.980229
O42	H43	0.963193
O45	H46	0.983248
O45	H48	0.963318

Solvation input


CPCM Dielectric	-0.15422224Eh
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	-1467.89308771	Eh
Nuclear Repulsion	2074.55244836	Eh
Electronic Energy	-3542.44553607	Eh
One Electron Energy	-6188.47179492	Eh
Two Electron Energy	2646.02625885	Eh
Potential Energy	-2926.65233510	Eh
Kinetic Energy	1458.75924739	Eh
Virial Ratio	2.00626138

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.44615	4.43723	0.99108
y	-9.64126	10.30776	0.66650
z	16.17673	-17.04545	-0.86872
μ [Debye]			3.75391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89308771	Eh
Dispersion correction	-0.02349269	Eh
Final Single Point Energy	-1467.75134744	Eh
CPCM Dielectric	-0.15422224	Eh
Nuclear Repulsion	2074.55244836	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF193_orca
B	0.405831	0.884100	-1.515774
F	1.679388	0.757541	-2.123107
F	0.150177	2.243526	-1.287551
F	-0.546653	0.394804	-2.455641
O	0.333437	0.183152	-0.262266
H	-3.177261	2.100560	-0.806113
H	3.901015	-1.817010	-0.635034
O	-1.722361	-2.442881	-1.530284
H	-1.715252	-1.579493	-1.955863
O	0.059989	3.048666	2.248678
H	-0.602616	2.342732	2.180791
H	-0.804933	-2.550269	-1.208697
H	0.050163	3.450122	1.373460
O	-2.908494	2.672575	-0.049500
H	-2.077359	3.065039	-0.335704
O	3.231333	-2.153843	-1.272823
H	2.988723	-1.376047	-1.786046
O	0.688558	-0.599211	3.644738
H	1.195555	-0.047506	3.014335
H	-0.150451	-0.135807	3.732987
O	-4.935681	-0.932839	-0.737289
H	-4.970651	-1.663945	-1.362585
H	-4.275887	-1.221861	-0.071969
O	5.106787	-1.087320	0.384330
H	5.898178	-1.114024	-0.162677
H	4.783600	-0.161299	0.300123
O	-1.712542	0.762714	1.515279
H	-2.229340	1.419823	0.996956
H	-0.972287	0.534649	0.916138
O	0.720595	-2.483164	-0.330673
H	1.680199	-2.468953	-0.547664
H	0.594730	-2.653745	0.629409
O	-2.865978	-1.733721	0.914011
H	-2.491572	-0.861779	1.150313
H	-2.404405	-1.990529	0.088344
O	1.932186	1.031586	1.770892
H	1.400827	0.670065	1.024704
H	1.436180	1.841223	2.009763
O	-0.106458	-2.798009	2.231357
H	-1.015825	-2.581232	1.989517
H	0.200544	-2.015984	2.741475
O	4.061420	1.406436	0.075326
H	3.597214	1.280256	-0.759274
H	3.345740	1.363843	0.743852
O	-3.565499	1.006976	-2.080681
H	-4.036394	0.281467	-1.612588
H	0.454822	-0.793767	-0.330885
H	-2.690497	0.655837	-2.278405

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	1.416622
B1	F3	1.401957
B1	O5	1.438003
B1	F4	1.424776
O5	H47	0.986820
H6	O14	0.985850
H7	O16	0.984228
O8	H9	0.962604
O8	H12	0.978072
O10	H13	0.962949
O10	H11	0.970565
O14	H15	0.962666
O16	H17	0.962925
O18	H19	0.979200
O18	H20	0.962532
O21	H23	0.980567
O21	H22	0.962670
O24	H26	0.984406
O24	H25	0.962408
O27	H29	0.979266
O27	H28	0.983632
O30	H32	0.983208
O30	H31	0.983934
O33	H35	0.980166
O33	H34	0.977907
O36	H38	0.979078
O36	H37	0.984803
O39	H40	0.965623
O39	H41	0.982870
O42	H44	0.980275
O42	H43	0.963310
O45	H46	0.983472
O45	H48	0.963339

Solvation input


CPCM Dielectric	-0.15426866Eh
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	-1467.89306274	Eh
Nuclear Repulsion	2074.47939386	Eh
Electronic Energy	-3542.37245660	Eh
One Electron Energy	-6188.32848857	Eh
Two Electron Energy	2645.95603197	Eh
Potential Energy	-2926.64678349	Eh
Kinetic Energy	1458.75372075	Eh
Virial Ratio	2.00626517

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.45970	4.44143	0.98172
y	-9.67940	10.30482	0.62543
z	16.17782	-17.04145	-0.86362
μ [Debye]			3.68410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89306274	Eh
Dispersion correction	-0.02349161	Eh
Final Single Point Energy	-1467.75134732	Eh
CPCM Dielectric	-0.15426866	Eh
Nuclear Repulsion	2074.47939386	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF193_orca
B	0.406041	0.884112	-1.515835
F	1.679777	0.757743	-2.122889
F	0.150294	2.243537	-1.287448
F	-0.546246	0.395017	-2.455945
O	0.333427	0.182938	-0.262462
H	-3.176784	2.100397	-0.807513
H	3.903414	-1.818782	-0.637303
O	-1.722565	-2.443095	-1.531099
H	-1.716011	-1.579203	-1.955651
O	0.059264	3.047224	2.248749
H	-0.605079	2.343029	2.179553
H	-0.805367	-2.549984	-1.208730
H	0.049873	3.450857	1.374513
O	-2.908468	2.671641	-0.050235
H	-2.077453	3.064718	-0.335966
O	3.230771	-2.153839	-1.272929
H	2.989769	-1.375741	-1.786455
O	0.688856	-0.599271	3.644778
H	1.195847	-0.047608	3.014307
H	-0.150092	-0.135788	3.733097
O	-4.936523	-0.932762	-0.735738
H	-4.972166	-1.664126	-1.360682
H	-4.274904	-1.220515	-0.071432
O	5.105847	-1.088218	0.385246
H	5.897935	-1.113500	-0.160802
H	4.782411	-0.162038	0.303263
O	-1.713748	0.759703	1.513700
H	-2.228260	1.422200	1.000062
H	-0.969696	0.539426	0.916484
O	0.720506	-2.483221	-0.331063
H	1.680085	-2.468619	-0.548006
H	0.594777	-2.653360	0.629124
O	-2.865564	-1.735402	0.913459
H	-2.494373	-0.862383	1.150795
H	-2.404451	-1.988329	0.086452
O	1.931822	1.031498	1.771096
H	1.401889	0.671457	1.023194
H	1.437097	1.842281	2.008551
O	-0.105702	-2.798295	2.231271
H	-1.014927	-2.581275	1.989215
H	0.201636	-2.015925	2.740647
O	4.062194	1.406707	0.075446
H	3.597678	1.280356	-0.758949
H	3.346999	1.362690	0.744481
O	-3.566386	1.006106	-2.080422
H	-4.037885	0.280451	-1.612961
H	0.454714	-0.793990	-0.331223
H	-2.691481	0.654637	-2.278031

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	1.416646
B1	F3	1.402000
B1	O5	1.438006
B1	F4	1.424736
O5	H47	0.986827
H6	O14	0.985791
H7	O16	0.984242
O8	H9	0.962599
O8	H12	0.978059
O10	H13	0.962962
O10	H11	0.970582
O14	H15	0.962672
O16	H17	0.962926
O18	H19	0.979217
O18	H20	0.962523
O21	H23	0.980736
O21	H22	0.962662
O24	H26	0.984450
O24	H25	0.962399
O27	H29	0.979185
O27	H28	0.983590
O30	H32	0.983216
O30	H31	0.983905
O33	H35	0.980070
O33	H34	0.977892
O36	H38	0.979034
O36	H37	0.984792
O39	H40	0.965598
O39	H41	0.982865
O42	H44	0.980331
O42	H43	0.963304
O45	H46	0.983568
O45	H48	0.963348

Solvation input


CPCM Dielectric	-0.15428970Eh
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	-1467.89307131	Eh
Nuclear Repulsion	2074.47160674	Eh
Electronic Energy	-3542.36467805	Eh
One Electron Energy	-6188.32688503	Eh
Two Electron Energy	2645.96220697	Eh
Potential Energy	-2926.64860680	Eh
Kinetic Energy	1458.75553548	Eh
Virial Ratio	2.00626393

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.45601	4.44677	0.99076
y	-9.66208	10.31118	0.64909
z	16.18052	-17.04105	-0.86053
μ [Debye]			3.72132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89307131	Eh
Dispersion correction	-0.02348976	Eh
Final Single Point Energy	-1467.75136327	Eh
CPCM Dielectric	-0.1542897	Eh
Nuclear Repulsion	2074.47160674	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF193_orca
B	0.406041	0.884112	-1.515835
F	1.679777	0.757743	-2.122889
F	0.150294	2.243537	-1.287448
F	-0.546246	0.395017	-2.455945
O	0.333427	0.182938	-0.262462
H	-3.176784	2.100397	-0.807513
H	3.903414	-1.818782	-0.637303
O	-1.722565	-2.443095	-1.531099
H	-1.716011	-1.579203	-1.955651
O	0.059264	3.047224	2.248749
H	-0.605079	2.343029	2.179553
H	-0.805367	-2.549984	-1.208730
H	0.049873	3.450857	1.374513
O	-2.908468	2.671641	-0.050235
H	-2.077453	3.064718	-0.335966
O	3.230771	-2.153839	-1.272929
H	2.989769	-1.375741	-1.786455
O	0.688856	-0.599271	3.644778
H	1.195847	-0.047608	3.014307
H	-0.150092	-0.135788	3.733097
O	-4.936523	-0.932762	-0.735738
H	-4.972166	-1.664126	-1.360682
H	-4.274904	-1.220515	-0.071432
O	5.105847	-1.088218	0.385246
H	5.897935	-1.113500	-0.160802
H	4.782411	-0.162038	0.303263
O	-1.713748	0.759703	1.513700
H	-2.228260	1.422200	1.000062
H	-0.969696	0.539426	0.916484
O	0.720506	-2.483221	-0.331063
H	1.680085	-2.468619	-0.548006
H	0.594777	-2.653360	0.629124
O	-2.865564	-1.735402	0.913459
H	-2.494373	-0.862383	1.150795
H	-2.404451	-1.988329	0.086452
O	1.931822	1.031498	1.771096
H	1.401889	0.671457	1.023194
H	1.437097	1.842281	2.008551
O	-0.105702	-2.798295	2.231271
H	-1.014927	-2.581275	1.989215
H	0.201636	-2.015925	2.740647
O	4.062194	1.406707	0.075446
H	3.597678	1.280356	-0.758949
H	3.346999	1.362690	0.744481
O	-3.566386	1.006106	-2.080422
H	-4.037885	0.280451	-1.612961
H	0.454714	-0.793990	-0.331223
H	-2.691481	0.654637	-2.278031

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	1.416646
B1	F3	1.402000
B1	O5	1.438006
B1	F4	1.424736
O5	H47	0.986827
H6	O14	0.985791
H7	O16	0.984242
O8	H9	0.962599
O8	H12	0.978059
O10	H13	0.962962
O10	H11	0.970582
O14	H15	0.962672
O16	H17	0.962926
O18	H19	0.979217
O18	H20	0.962523
O21	H23	0.980736
O21	H22	0.962662
O24	H26	0.984450
O24	H25	0.962399
O27	H29	0.979185
O27	H28	0.983590
O30	H32	0.983216
O30	H31	0.983905
O33	H35	0.980070
O33	H34	0.977892
O36	H38	0.979034
O36	H37	0.984792
O39	H40	0.965598
O39	H41	0.982865
O42	H44	0.980331
O42	H43	0.963304
O45	H46	0.983568
O45	H48	0.963348

Solvation input


CPCM Dielectric	-0.15429391Eh
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	-1467.89305109	Eh
Nuclear Repulsion	2074.47160674	Eh
Electronic Energy	-3542.36465784	Eh
One Electron Energy	-6188.32624954	Eh
Two Electron Energy	2645.96159170	Eh
Potential Energy	-2926.64806530	Eh
Kinetic Energy	1458.75501420	Eh
Virial Ratio	2.00626427

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.45601	4.44694	0.99093
y	-9.66208	10.31082	0.64874
z	16.18052	-17.04114	-0.86061
μ [Debye]			3.72133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89305109	Eh
Dispersion correction	-0.02348976	Eh
Final Single Point Energy	-1467.75134305	Eh
CPCM Dielectric	-0.15429391	Eh
Nuclear Repulsion	2074.47160674	Eh

Report data

This HTML file

Title:	/15H2O/14H2OBF3OH/water CONF193_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496657
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H29BF3O15
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