/8H2O/8h2O-BF3/water CONF220

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF220_orca
B	0.955253	-1.762203	0.156499
F	0.618911	-0.980688	-0.944883
F	-0.015197	-2.726670	0.366828
F	2.206504	-2.328737	-0.010680
O	1.022933	-0.901316	1.404349
H	0.143306	-0.423711	1.611358
H	1.750272	-0.154902	1.368241
H	0.113166	1.932988	-0.379900
H	-3.011225	2.291697	-1.266729
O	2.713771	0.955461	1.279025
H	2.171674	1.749443	1.270297
O	-1.133667	0.397080	1.758528
H	-0.907922	1.224283	1.243333
H	3.082582	0.884881	0.367208
H	-1.310514	0.664782	2.667431
O	-0.396183	2.418404	0.264731
H	-1.195588	2.731131	-0.230325
O	-2.607276	3.164621	-1.043220
H	-3.178128	3.546400	-0.371513
O	-3.014327	-0.978420	0.299312
H	-2.396657	-0.487309	0.877823
H	-2.463200	-1.650022	-0.113791
O	3.586775	0.597475	-1.250251
H	3.883441	-0.318170	-1.203580
H	2.740832	0.541425	-1.707938
O	-3.655536	0.768488	-1.672447
H	-3.127611	0.495430	-2.429116
H	-3.421616	0.129447	-0.959436

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	1.384272
B1	O5	1.517510
B1	F4	1.383669
B1	F2	1.391738
O5	H7	1.042813
O5	H6	1.022107
H8	O16	0.954261
H9	O18	0.987485
O10	H14	0.986110
O10	H11	0.961433
O12	H15	0.963869
O12	H13	1.000326
O16	H17	0.990922
O18	H19	0.960634
O20	H21	0.978459
O20	H22	0.962000
O23	H25	0.963451
O23	H24	0.963636
O26	H27	0.962192
O26	H28	0.985635

Solvation input


CPCM Dielectric	-0.08914199Eh
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	-934.30361371	Eh
Nuclear Repulsion	907.36150193	Eh
Electronic Energy	-1841.66511564	Eh
One Electron Energy	-3101.72317309	Eh
Two Electron Energy	1260.05805745	Eh
Potential Energy	-1862.88433465	Eh
Kinetic Energy	928.58072094	Eh
Virial Ratio	2.00616305

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.10765	10.06391	-0.04374
y	20.33342	-17.95743	2.37599
z	0.70801	-0.27601	0.43200
μ [Debye]			6.13931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30361371	Eh
Dispersion correction	-0.0109141	Eh
Final Single Point Energy	-934.22602859	Eh
CPCM Dielectric	-0.08914199	Eh
Nuclear Repulsion	907.36150193	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF220_orca
B	0.951666	-1.756074	0.151384
F	0.614477	-0.968857	-0.946929
F	-0.017504	-2.724819	0.357459
F	2.203291	-2.323311	-0.019222
O	1.016817	-0.901732	1.402109
H	0.137094	-0.424835	1.612203
H	1.742060	-0.155131	1.368877
H	0.130599	1.933972	-0.370785
H	-3.009747	2.290840	-1.268202
O	2.710151	0.952899	1.281722
H	2.176066	1.755674	1.273015
O	-1.136390	0.402110	1.765382
H	-0.908809	1.228115	1.247929
H	3.078501	0.880174	0.368090
H	-1.307832	0.673881	2.674015
O	-0.398443	2.419660	0.270086
H	-1.196035	2.719913	-0.234987
O	-2.603088	3.162324	-1.044458
H	-3.178125	3.542594	-0.373657
O	-3.012863	-0.980366	0.300661
H	-2.395046	-0.485310	0.874619
H	-2.462226	-1.653327	-0.111456
O	3.586464	0.595880	-1.247809
H	3.891237	-0.317575	-1.209198
H	2.744830	0.537142	-1.713025
O	-3.652986	0.765144	-1.671492
H	-3.129224	0.484200	-2.428058
H	-3.420169	0.128100	-0.957121

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	1.385722
B1	O5	1.516067
B1	F4	1.384713
B1	F2	1.392731
O5	H7	1.041391
O5	H6	1.022489
H8	O16	0.962546
H9	O18	0.987379
O10	H14	0.987772
O10	H11	0.964246
O12	H15	0.963777
O12	H13	1.000917
O16	H17	0.990658
O18	H19	0.961898
O20	H21	0.977858
O20	H22	0.962246
O23	H25	0.963444
O23	H24	0.963731
O26	H27	0.962106
O26	H28	0.985066

Solvation input


CPCM Dielectric	-0.08912931Eh
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	-934.30376930	Eh
Nuclear Repulsion	907.53227775	Eh
Electronic Energy	-1841.83604705	Eh
One Electron Energy	-3102.10178167	Eh
Two Electron Energy	1260.26573462	Eh
Potential Energy	-1862.86109652	Eh
Kinetic Energy	928.55732722	Eh
Virial Ratio	2.00618857

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.05939	10.04307	-0.01632
y	20.27556	-17.90790	2.36766
z	0.74808	-0.32832	0.41976
μ [Debye]			6.11210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.3037693	Eh
Dispersion correction	-0.01091888	Eh
Final Single Point Energy	-934.22616177	Eh
CPCM Dielectric	-0.08912931	Eh
Nuclear Repulsion	907.53227775	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF220_orca
B	0.944684	-1.748276	0.145061
F	0.606106	-0.954231	-0.948832
F	-0.022516	-2.722081	0.345398
F	2.196892	-2.314628	-0.030447
O	1.008848	-0.902328	1.399584
H	0.129923	-0.425084	1.614006
H	1.732998	-0.156018	1.369223
H	0.140955	1.939748	-0.363628
H	-3.003908	2.285562	-1.271402
O	2.707039	0.949239	1.283179
H	2.180533	1.758216	1.274772
O	-1.138962	0.408156	1.772515
H	-0.907311	1.232422	1.252692
H	3.073781	0.874850	0.367974
H	-1.304453	0.684420	2.680998
O	-0.397028	2.420625	0.277359
H	-1.195502	2.717134	-0.228946
O	-2.595404	3.156216	-1.048118
H	-3.175213	3.535728	-0.380032
O	-3.010514	-0.982757	0.302657
H	-2.394087	-0.486392	0.875997
H	-2.459974	-1.656727	-0.108064
O	3.587651	0.595372	-1.245378
H	3.901491	-0.315397	-1.213499
H	2.750270	0.532541	-1.717856
O	-3.651239	0.759469	-1.671257
H	-3.130988	0.471190	-2.427524
H	-3.419327	0.124314	-0.955308

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	1.387050
B1	O5	1.514455
B1	F4	1.385490
B1	F2	1.393465
O5	H7	1.040333
O5	H6	1.022863
H8	O16	0.965159
H9	O18	0.987304
O10	H14	0.988754
O10	H11	0.965258
O12	H15	0.963873
O12	H13	1.001645
O16	H17	0.990870
O18	H19	0.962573
O20	H21	0.977282
O20	H22	0.962300
O23	H25	0.963530
O23	H24	0.963853
O26	H27	0.962136
O26	H28	0.984778

Solvation input


CPCM Dielectric	-0.08889525Eh
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	-934.30384648	Eh
Nuclear Repulsion	907.92939437	Eh
Electronic Energy	-1842.23324086	Eh
One Electron Energy	-3102.92359260	Eh
Two Electron Energy	1260.69035174	Eh
Potential Energy	-1862.84641432	Eh
Kinetic Energy	928.54256784	Eh
Virial Ratio	2.00620465

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.98875	9.99293	0.00418
y	20.20475	-17.84063	2.36412
z	0.80891	-0.39030	0.41862
μ [Debye]			6.10260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30384648	Eh
Dispersion correction	-0.01092542	Eh
Final Single Point Energy	-934.22620933	Eh
CPCM Dielectric	-0.08889525	Eh
Nuclear Repulsion	907.92939437	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF220_orca
B	0.931316	-1.735964	0.134723
F	0.588452	-0.932931	-0.951997
F	-0.031688	-2.717341	0.327982
F	2.184939	-2.298397	-0.048896
O	0.994870	-0.901607	1.394550
H	0.117122	-0.424099	1.615640
H	1.717502	-0.155240	1.366401
H	0.158221	1.946759	-0.345481
H	-2.991989	2.275352	-1.276994
O	2.702159	0.944157	1.283810
H	2.185806	1.759975	1.274531
O	-1.143603	0.417278	1.783022
H	-0.905573	1.239091	1.259984
H	3.068972	0.867050	0.368096
H	-1.299210	0.698923	2.691793
O	-0.392633	2.421713	0.290279
H	-1.189002	2.711580	-0.224173
O	-2.582601	3.145277	-1.052255
H	-3.169533	3.523397	-0.388994
O	-3.007712	-0.987295	0.306959
H	-2.394992	-0.487545	0.880288
H	-2.455093	-1.660954	-0.101375
O	3.591034	0.596750	-1.242250
H	3.918769	-0.309545	-1.218433
H	2.759639	0.526683	-1.724506
O	-3.648756	0.749670	-1.671068
H	-3.134239	0.451604	-2.427608
H	-3.417464	0.116935	-0.952935

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	1.388462
B1	O5	1.512400
B1	F4	1.386224
B1	F2	1.394051
O5	H7	1.039256
O5	H6	1.023394
H8	O16	0.966029
H9	O18	0.987358
O10	H14	0.989459
O10	H11	0.965539
O12	H15	0.964055
O12	H13	1.002798
O16	H17	0.991407
O18	H19	0.963005
O20	H21	0.976669
O20	H22	0.962258
O23	H25	0.963690
O23	H24	0.964027
O26	H27	0.962249
O26	H28	0.984665

Solvation input


CPCM Dielectric	-0.08862934Eh
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	-934.30393414	Eh
Nuclear Repulsion	908.70244426	Eh
Electronic Energy	-1843.00637840	Eh
One Electron Energy	-3104.49535530	Eh
Two Electron Energy	1261.48897690	Eh
Potential Energy	-1862.83783281	Eh
Kinetic Energy	928.53389866	Eh
Virial Ratio	2.00621414

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.85261	9.89652	0.04391
y	20.08833	-17.73297	2.35536
z	0.90390	-0.48921	0.41469
μ [Debye]			6.07996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30393414	Eh
Dispersion correction	-0.01093999	Eh
Final Single Point Energy	-934.22623755	Eh
CPCM Dielectric	-0.08862934	Eh
Nuclear Repulsion	908.70244426	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF220_orca
B	0.920717	-1.728098	0.127982
F	0.574035	-0.918332	-0.952407
F	-0.040018	-2.712845	0.317089
F	2.174866	-2.287335	-0.062328
O	0.986446	-0.902169	1.392322
H	0.110428	-0.422003	1.617280
H	1.711255	-0.158181	1.365861
H	0.164948	1.954183	-0.332884
H	-2.982227	2.265110	-1.279464
O	2.700008	0.939666	1.282470
H	2.187345	1.757151	1.273852
O	-1.145582	0.422615	1.788030
H	-0.904314	1.243570	1.263650
H	3.067082	0.862696	0.366980
H	-1.296093	0.705729	2.697194
O	-0.390091	2.426033	0.299539
H	-1.185011	2.712959	-0.218875
O	-2.574219	3.136184	-1.056796
H	-3.163745	3.515412	-0.396687
O	-3.006475	-0.990347	0.310816
H	-2.397286	-0.487953	0.885243
H	-2.450785	-1.662756	-0.095286
O	3.595772	0.598862	-1.241778
H	3.930469	-0.304677	-1.220200
H	2.766996	0.524566	-1.727697
O	-3.647328	0.741803	-1.671826
H	-3.135997	0.439169	-2.428654
H	-3.416511	0.110265	-0.952370

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	1.388704
B1	O5	1.511633
B1	F4	1.386309
B1	F2	1.393969
O5	H7	1.039022
O5	H6	1.023999
H8	O16	0.964712
H9	O18	0.987330
O10	H14	0.989338
O10	H11	0.964976
O12	H15	0.964047
O12	H13	1.003570
O16	H17	0.991452
O18	H19	0.962860
O20	H21	0.976462
O20	H22	0.962208
O23	H25	0.963591
O23	H24	0.963779
O26	H27	0.962203
O26	H28	0.984751

Solvation input


CPCM Dielectric	-0.08845806Eh
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	-934.30400188	Eh
Nuclear Repulsion	909.23447060	Eh
Electronic Energy	-1843.53847248	Eh
One Electron Energy	-3105.56351248	Eh
Two Electron Energy	1262.02504000	Eh
Potential Energy	-1862.84011797	Eh
Kinetic Energy	928.53611609	Eh
Virial Ratio	2.00621181

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.74557	9.81519	0.06962
y	20.00805	-17.66102	2.34704
z	0.97240	-0.54881	0.42359
μ [Debye]			6.06466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30400188	Eh
Dispersion correction	-0.01094834	Eh
Final Single Point Energy	-934.22625805	Eh
CPCM Dielectric	-0.08845806	Eh
Nuclear Repulsion	909.2344706	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF220_orca
B	0.912795	-1.724353	0.124209
F	0.564619	-0.912082	-0.952897
F	-0.048160	-2.708161	0.312335
F	2.166543	-2.282357	-0.068967
O	0.981651	-0.901926	1.391003
H	0.107116	-0.418307	1.616302
H	1.710247	-0.161404	1.364484
H	0.168596	1.962535	-0.321950
H	-2.977428	2.258041	-1.284183
O	2.700070	0.935889	1.280075
H	2.185866	1.751403	1.271650
O	-1.145830	0.425643	1.789139
H	-0.904748	1.248247	1.267063
H	3.069118	0.860227	0.365870
H	-1.295983	0.705092	2.699269
O	-0.389150	2.432425	0.306806
H	-1.182129	2.716093	-0.216320
O	-2.569893	3.128942	-1.059754
H	-3.159150	3.509146	-0.400645
O	-3.006203	-0.992032	0.314970
H	-2.398459	-0.488324	0.889824
H	-2.448566	-1.663893	-0.089310
O	3.602090	0.601277	-1.243631
H	3.935217	-0.302218	-1.220892
H	2.772690	0.528407	-1.728037
O	-3.646389	0.735163	-1.672864
H	-3.135201	0.433229	-2.429810
H	-3.414666	0.104575	-0.952710

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	1.388058
B1	O5	1.511917
B1	F4	1.385846
B1	F2	1.393258
O5	H7	1.039196
O5	H6	1.024431
H8	O16	0.962918
H9	O18	0.987381
O10	H14	0.988783
O10	H11	0.964126
O12	H15	0.963833
O12	H13	1.003674
O16	H17	0.991435
O18	H19	0.962395
O20	H21	0.976489
O20	H22	0.962184
O23	H25	0.963257
O23	H24	0.963221
O26	H27	0.962000
O26	H28	0.984865

Solvation input


CPCM Dielectric	-0.08846290Eh
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	-934.30405525	Eh
Nuclear Repulsion	909.52322960	Eh
Electronic Energy	-1843.82728484	Eh
One Electron Energy	-3106.13283146	Eh
Two Electron Energy	1262.30554662	Eh
Potential Energy	-1862.85427876	Eh
Kinetic Energy	928.55022351	Eh
Virial Ratio	2.00619658

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.66781	9.75000	0.08219
y	19.96703	-17.62420	2.34283
z	1.00948	-0.57762	0.43186
μ [Debye]			6.05894

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30405525	Eh
Dispersion correction	-0.01095099	Eh
Final Single Point Energy	-934.22628152	Eh
CPCM Dielectric	-0.0884629	Eh
Nuclear Repulsion	909.5232296	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF220_orca
B	0.882778	-1.707822	0.107887
F	0.527790	-0.881395	-0.954385
F	-0.076704	-2.693344	0.287636
F	2.135971	-2.260189	-0.099675
O	0.960023	-0.902340	1.385928
H	0.089515	-0.409378	1.614651
H	1.698129	-0.171371	1.361776
H	0.194778	1.999337	-0.277868
H	-2.955967	2.228923	-1.293980
O	2.697937	0.919593	1.274826
H	2.187819	1.736659	1.269177
O	-1.149635	0.438056	1.798005
H	-0.906333	1.263712	1.280545
H	3.071641	0.846712	0.363593
H	-1.292113	0.709832	2.711611
O	-0.387452	2.454920	0.336936
H	-1.172750	2.721231	-0.208322
O	-2.551931	3.102487	-1.073763
H	-3.144165	3.490260	-0.422614
O	-3.004254	-0.999063	0.329643
H	-2.404288	-0.486321	0.904765
H	-2.437383	-1.669328	-0.064671
O	3.617452	0.610784	-1.246797
H	3.965429	-0.287620	-1.231556
H	2.792564	0.531060	-1.737887
O	-3.639407	0.711110	-1.676990
H	-3.134007	0.401200	-2.434681
H	-3.410875	0.083577	-0.952889

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	1.387144
B1	O5	1.512665
B1	F4	1.385166
B1	F2	1.391912
O5	H7	1.039086
O5	H6	1.026211
H8	O16	0.961526
H9	O18	0.987347
O10	H14	0.987579
O10	H11	0.963249
O12	H15	0.963762
O12	H13	1.004325
O16	H17	0.992432
O18	H19	0.961823
O20	H21	0.976539
O20	H22	0.962331
O23	H25	0.963310
O23	H24	0.963561
O26	H27	0.962065
O26	H28	0.985062

Solvation input


CPCM Dielectric	-0.08837672Eh
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	-934.30418765	Eh
Nuclear Repulsion	910.56784986	Eh
Electronic Energy	-1844.87203752	Eh
One Electron Energy	-3108.25019917	Eh
Two Electron Energy	1263.37816165	Eh
Potential Energy	-1862.86145318	Eh
Kinetic Energy	928.55726552	Eh
Virial Ratio	2.00618909

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.35618	9.51750	0.16132
y	19.78940	-17.46574	2.32366
z	1.16942	-0.71639	0.45303
μ [Debye]			6.03142

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30418765	Eh
Dispersion correction	-0.0109588	Eh
Final Single Point Energy	-934.22629669	Eh
CPCM Dielectric	-0.08837672	Eh
Nuclear Repulsion	910.56784986	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF220_orca
B	0.879404	-1.705971	0.105744
F	0.524272	-0.876495	-0.954281
F	-0.080949	-2.691243	0.284488
F	2.131754	-2.259673	-0.104336
O	0.958125	-0.902406	1.385033
H	0.088065	-0.408503	1.614658
H	1.696387	-0.172109	1.360816
H	0.201262	2.008124	-0.269883
H	-2.955022	2.226219	-1.296668
O	2.698571	0.916851	1.274631
H	2.189858	1.735491	1.271355
O	-1.150584	0.438826	1.799179
H	-0.906405	1.265886	1.284529
H	3.071162	0.845511	0.362473
H	-1.292418	0.707852	2.713786
O	-0.389099	2.458848	0.342742
H	-1.173459	2.720336	-0.206045
O	-2.549395	3.099094	-1.076662
H	-3.144537	3.490096	-0.429525
O	-3.004061	-1.000003	0.331398
H	-2.405573	-0.484366	0.905403
H	-2.435659	-1.671603	-0.058551
O	3.618443	0.611041	-1.248235
H	3.967861	-0.286747	-1.235357
H	2.793754	0.531077	-1.739684
O	-3.636953	0.707569	-1.677694
H	-3.132665	0.396130	-2.435525
H	-3.407593	0.081453	-0.952908

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	1.387439
B1	O5	1.512777
B1	F4	1.385316
B1	F2	1.392050
O5	H7	1.038726
O5	H6	1.026485
H8	O16	0.962802
H9	O18	0.987343
O10	H14	0.987900
O10	H11	0.963831
O12	H15	0.963845
O12	H13	1.004249
O16	H17	0.992353
O18	H19	0.962218
O20	H22	0.962386
O20	H21	0.976499
O23	H25	0.963342
O23	H24	0.963474
O26	H28	0.984856
O26	H27	0.962085

Solvation input


CPCM Dielectric	-0.08841589Eh
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	-934.30421385	Eh
Nuclear Repulsion	910.61502732	Eh
Electronic Energy	-1844.91924117	Eh
One Electron Energy	-3108.35626872	Eh
Two Electron Energy	1263.43702755	Eh
Potential Energy	-1862.85455760	Eh
Kinetic Energy	928.55034375	Eh
Virial Ratio	2.00619662

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.31858	9.49075	0.17217
y	19.77384	-17.44646	2.32738
z	1.19159	-0.73417	0.45742
μ [Debye]			6.04477

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30421385	Eh
Dispersion correction	-0.01095709	Eh
Final Single Point Energy	-934.22631538	Eh
CPCM Dielectric	-0.08841589	Eh
Nuclear Repulsion	910.61502732	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF220_orca
B	0.879404	-1.705971	0.105744
F	0.524272	-0.876495	-0.954281
F	-0.080949	-2.691243	0.284488
F	2.131754	-2.259673	-0.104336
O	0.958125	-0.902406	1.385033
H	0.088065	-0.408503	1.614658
H	1.696387	-0.172109	1.360816
H	0.201262	2.008124	-0.269883
H	-2.955022	2.226219	-1.296668
O	2.698571	0.916851	1.274631
H	2.189858	1.735491	1.271355
O	-1.150584	0.438826	1.799179
H	-0.906405	1.265886	1.284529
H	3.071162	0.845511	0.362473
H	-1.292418	0.707852	2.713786
O	-0.389099	2.458848	0.342742
H	-1.173459	2.720336	-0.206045
O	-2.549395	3.099094	-1.076662
H	-3.144537	3.490096	-0.429525
O	-3.004061	-1.000003	0.331398
H	-2.405573	-0.484366	0.905403
H	-2.435659	-1.671603	-0.058551
O	3.618443	0.611041	-1.248235
H	3.967861	-0.286747	-1.235357
H	2.793754	0.531077	-1.739684
O	-3.636953	0.707569	-1.677694
H	-3.132665	0.396130	-2.435525
H	-3.407593	0.081453	-0.952908

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	1.387439
B1	O5	1.512777
B1	F4	1.385316
B1	F2	1.392050
O5	H7	1.038726
O5	H6	1.026485
H8	O16	0.962802
H9	O18	0.987343
O10	H14	0.987900
O10	H11	0.963831
O12	H15	0.963845
O12	H13	1.004249
O16	H17	0.992353
O18	H19	0.962218
O20	H22	0.962386
O20	H21	0.976499
O23	H25	0.963342
O23	H24	0.963474
O26	H28	0.984856
O26	H27	0.962085

Solvation input


CPCM Dielectric	-0.08841666Eh
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	-934.30423837	Eh
Nuclear Repulsion	910.61502732	Eh
Electronic Energy	-1844.91926569	Eh
One Electron Energy	-3108.35768065	Eh
Two Electron Energy	1263.43841496	Eh
Potential Energy	-1862.85619364	Eh
Kinetic Energy	928.55195527	Eh
Virial Ratio	2.00619490

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.31858	9.49059	0.17201
y	19.77384	-17.44656	2.32728
z	1.19159	-0.73411	0.45748
μ [Debye]			6.04452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30423837	Eh
Dispersion correction	-0.01095709	Eh
Final Single Point Energy	-934.2263399	Eh
CPCM Dielectric	-0.08841666	Eh
Nuclear Repulsion	910.61502732	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/water CONF220_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495879
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 )

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