/8H2O/8h2O-BF3/water CONF111

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF111_orca
B	0.770984	-1.270457	0.366321
F	2.131746	-1.115653	0.107640
F	0.033621	-1.031511	-0.797524
F	0.513971	-2.560916	0.820064
O	0.397473	-0.315281	1.443814
H	0.760783	0.642682	1.340177
H	-0.656934	-0.232935	1.645822
H	1.563906	1.309614	-2.403136
H	-1.773235	-3.007850	1.196095
O	-2.006638	-0.119643	1.859350
H	-2.325318	0.396940	1.074969
O	1.194710	2.078587	1.215867
H	0.908178	2.514833	2.027128
H	-2.342611	-1.036859	1.723620
H	0.601275	2.430697	0.508184
O	0.633637	1.357015	-2.713680
H	0.266950	0.498925	-2.472058
O	-2.679443	-2.709976	1.330771
H	-3.038444	-2.647264	0.440641
O	-0.481118	2.786006	-0.752714
H	-0.079520	2.323412	-1.532377
H	-0.549114	3.715249	-0.997524
O	3.187633	1.137953	-1.710415
H	3.651084	0.592510	-2.357835
H	2.983549	0.525494	-0.995495
O	-2.720145	1.231753	-0.349731
H	-1.973426	1.851292	-0.489532
H	-2.576391	0.544201	-1.005761

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	F4	1.391842
B1	O5	1.487569
B1	F2	1.393755
B1	F3	1.398333
O5	H6	1.029771
O5	H7	1.076737
H8	O16	0.981878
H9	O18	0.963369
O10	H11	0.991801
O10	H14	0.986198
O12	H15	0.988414
O12	H13	0.964653
O16	H17	0.963929
O18	H19	0.961845
O20	H22	0.963352
O20	H21	0.991538
O23	H25	0.963258
O23	H24	0.965115
O26	H27	0.980287
O26	H28	0.961129

Solvation input


CPCM Dielectric	-0.08019418Eh
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	-934.31128813	Eh
Nuclear Repulsion	938.71542983	Eh
Electronic Energy	-1873.02671796	Eh
One Electron Energy	-3165.22830006	Eh
Two Electron Energy	1292.20158210	Eh
Potential Energy	-1862.84821122	Eh
Kinetic Energy	928.53692309	Eh
Virial Ratio	2.00621878

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.22092	7.53683	-0.68408
y	15.48274	-13.79558	1.68716
z	-3.05603	1.68344	-1.37259
μ [Debye]			5.79533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31128813	Eh
Dispersion correction	-0.01145199	Eh
Final Single Point Energy	-934.22961074	Eh
CPCM Dielectric	-0.08019418	Eh
Nuclear Repulsion	938.71542983	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF111_orca
B	0.770387	-1.270219	0.369997
F	2.130458	-1.113101	0.102748
F	0.024262	-1.029507	-0.787689
F	0.516699	-2.561843	0.824691
O	0.399221	-0.313885	1.448749
H	0.762461	0.643651	1.344124
H	-0.656418	-0.232357	1.650374
H	1.562475	1.310441	-2.404622
H	-1.774785	-3.015537	1.195854
O	-2.009834	-0.120054	1.860228
H	-2.326639	0.397445	1.075206
O	1.198608	2.078467	1.214049
H	0.918311	2.519577	2.024098
H	-2.345963	-1.036495	1.720502
H	0.604626	2.432671	0.508078
O	0.632564	1.364464	-2.714767
H	0.261766	0.507486	-2.477471
O	-2.679055	-2.710194	1.329694
H	-3.039410	-2.652501	0.438470
O	-0.480527	2.782915	-0.751489
H	-0.074511	2.322615	-1.530450
H	-0.552279	3.711612	-0.996270
O	3.184226	1.135922	-1.712007
H	3.650911	0.591700	-2.355133
H	2.981283	0.524822	-0.994643
O	-2.715656	1.227386	-0.352407
H	-1.971470	1.849341	-0.491533
H	-2.574531	0.543996	-1.015734

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	F4	1.392622
B1	O5	1.488639
B1	F2	1.394956
B1	F3	1.398171
O5	H6	1.029449
O5	H7	1.077809
H8	O16	0.981755
H9	O18	0.963770
O10	H11	0.992185
O10	H14	0.986088
O12	H15	0.988266
O12	H13	0.964014
O16	H17	0.963438
O18	H19	0.963050
O20	H22	0.963091
O20	H21	0.991718
O23	H25	0.963971
O23	H24	0.963111
O26	H27	0.979794
O26	H28	0.962778

Solvation input


CPCM Dielectric	-0.07992117Eh
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	-934.31126544	Eh
Nuclear Repulsion	938.74120774	Eh
Electronic Energy	-1873.05247318	Eh
One Electron Energy	-3165.32087088	Eh
Two Electron Energy	1292.26839769	Eh
Potential Energy	-1862.83936628	Eh
Kinetic Energy	928.52810084	Eh
Virial Ratio	2.00622831

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.20300	7.52675	-0.67626
y	15.47430	-13.79179	1.68250
z	-3.08941	1.70316	-1.38624
μ [Debye]			5.80166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31126544	Eh
Dispersion correction	-0.01144973	Eh
Final Single Point Energy	-934.22963334	Eh
CPCM Dielectric	-0.07992117	Eh
Nuclear Repulsion	938.74120774	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF111_orca
B	0.769657	-1.268745	0.374362
F	2.130419	-1.110760	0.105798
F	0.021631	-1.027523	-0.781796
F	0.518483	-2.561108	0.829923
O	0.399457	-0.311589	1.454662
H	0.764340	0.645116	1.349812
H	-0.656988	-0.230022	1.653471
H	1.560136	1.315740	-2.404631
H	-1.778001	-3.020668	1.196448
O	-2.013881	-0.119901	1.859066
H	-2.329463	0.392502	1.069730
O	1.206271	2.078080	1.212607
H	0.931190	2.525101	2.020904
H	-2.346795	-1.037798	1.720807
H	0.611798	2.432575	0.507248
O	0.630581	1.373835	-2.715516
H	0.257240	0.516738	-2.483526
O	-2.681832	-2.712729	1.328446
H	-3.040982	-2.657226	0.436053
O	-0.478546	2.780221	-0.748437
H	-0.076059	2.320219	-1.530136
H	-0.554349	3.708311	-0.993710
O	3.180044	1.133763	-1.713481
H	3.646839	0.589448	-2.355107
H	2.975981	0.523584	-0.995314
O	-2.712139	1.223925	-0.357955
H	-1.966962	1.845415	-0.493065
H	-2.570879	0.542343	-1.024063

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	F4	1.393135
B1	O5	1.490048
B1	F2	1.395980
B1	F3	1.398010
O5	H6	1.029280
O5	H7	1.078079
H8	O16	0.981884
H9	O18	0.963930
O10	H11	0.992572
O10	H14	0.986145
O12	H15	0.988229
O12	H13	0.963764
O16	H17	0.963233
O18	H19	0.963553
O20	H22	0.962941
O20	H21	0.992296
O23	H25	0.964222
O23	H24	0.962216
O26	H27	0.979690
O26	H28	0.963436

Solvation input


CPCM Dielectric	-0.07990961Eh
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	-934.31122632	Eh
Nuclear Repulsion	938.65762353	Eh
Electronic Energy	-1872.96884985	Eh
One Electron Energy	-3165.16670693	Eh
Two Electron Energy	1292.19785709	Eh
Potential Energy	-1862.83164597	Eh
Kinetic Energy	928.52041965	Eh
Virial Ratio	2.00623660

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.19955	7.52826	-0.67129
y	15.45560	-13.78286	1.67274
z	-3.13493	1.73095	-1.40399
μ [Debye]			5.80726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31122632	Eh
Dispersion correction	-0.01144799	Eh
Final Single Point Energy	-934.22965831	Eh
CPCM Dielectric	-0.07990961	Eh
Nuclear Repulsion	938.65762353	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF111_orca
B	0.768623	-1.264218	0.384972
F	2.129946	-1.102665	0.113103
F	0.016396	-1.023018	-0.767612
F	0.524227	-2.557722	0.842627
O	0.399801	-0.306236	1.468686
H	0.767216	0.648992	1.361343
H	-0.657300	-0.225758	1.660787
H	1.554233	1.323880	-2.408020
H	-1.786571	-3.034283	1.197582
O	-2.021340	-0.121397	1.855799
H	-2.329824	0.389419	1.061898
O	1.224194	2.077375	1.208704
H	0.964354	2.537054	2.015086
H	-2.350972	-1.039484	1.711682
H	0.624844	2.431848	0.507409
O	0.624386	1.394401	-2.717095
H	0.244339	0.536335	-2.499940
O	-2.688367	-2.718782	1.326303
H	-3.046220	-2.669978	0.432592
O	-0.476423	2.774136	-0.741113
H	-0.068384	2.319606	-1.525111
H	-0.561285	3.701754	-0.984883
O	3.167168	1.128475	-1.716234
H	3.637936	0.584317	-2.354270
H	2.962304	0.520479	-0.996232
O	-2.703946	1.212669	-0.371105
H	-1.958903	1.835678	-0.501591
H	-2.563206	0.536009	-1.042870

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	F4	1.393675
B1	O5	1.492714
B1	F2	1.397574
B1	F3	1.397309
O5	H6	1.029066
O5	H7	1.077424
H8	O16	0.982403
H9	O18	0.964026
O10	H11	0.993164
O10	H14	0.986058
O12	H15	0.988274
O12	H13	0.963885
O16	H17	0.963260
O18	H19	0.963929
O20	H22	0.962861
O20	H21	0.993854
O23	H25	0.964381
O23	H24	0.961676
O26	H27	0.979926
O26	H28	0.963818

Solvation input


CPCM Dielectric	-0.07988050Eh
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	-934.31115601	Eh
Nuclear Repulsion	938.68161080	Eh
Electronic Energy	-1872.99276681	Eh
One Electron Energy	-3165.26494185	Eh
Two Electron Energy	1292.27217505	Eh
Potential Energy	-1862.82348160	Eh
Kinetic Energy	928.51232559	Eh
Virial Ratio	2.00624529

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.18951	7.54159	-0.64791
y	15.40865	-13.75080	1.65785
z	-3.24660	1.79909	-1.44751
μ [Debye]			5.83151

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31115601	Eh
Dispersion correction	-0.01144562	Eh
Final Single Point Energy	-934.22968047	Eh
CPCM Dielectric	-0.0798805	Eh
Nuclear Repulsion	938.6816108	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF111_orca
B	0.769466	-1.259885	0.394728
F	2.130406	-1.093702	0.121996
F	0.015919	-1.019976	-0.756017
F	0.530152	-2.553557	0.853505
O	0.399067	-0.302051	1.479981
H	0.768653	0.651930	1.370469
H	-0.657365	-0.222225	1.665446
H	1.550074	1.327806	-2.409142
H	-1.796162	-3.046544	1.200471
O	-2.026826	-0.121984	1.849843
H	-2.331177	0.382183	1.049992
O	1.239596	2.075673	1.205084
H	0.997216	2.547296	2.010693
H	-2.352188	-1.041720	1.708594
H	0.634951	2.430820	0.508631
O	0.620618	1.412238	-2.717730
H	0.233009	0.552332	-2.519567
O	-2.695462	-2.722209	1.324268
H	-3.050816	-2.679732	0.429522
O	-0.474337	2.770756	-0.733099
H	-0.068023	2.320370	-1.521946
H	-0.568635	3.698064	-0.975168
O	3.155721	1.123848	-1.717983
H	3.629403	0.578424	-2.353514
H	2.948387	0.517698	-0.997250
O	-2.698211	1.204060	-0.384135
H	-1.951601	1.827711	-0.506718
H	-2.554581	0.531295	-1.058552

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	F4	1.393318
B1	O5	1.494127
B1	F2	1.397912
B1	F3	1.396282
O5	H6	1.028915
O5	H7	1.075555
H8	O16	0.982977
H9	O18	0.963981
O10	H11	0.993265
O10	H14	0.985762
O12	H15	0.988318
O12	H13	0.964460
O16	H17	0.963819
O18	H19	0.963665
O20	H22	0.963011
O20	H21	0.995097
O23	H25	0.964293
O23	H24	0.962165
O26	H27	0.980507
O26	H28	0.963369

Solvation input


CPCM Dielectric	-0.07988541Eh
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	-934.31112728	Eh
Nuclear Repulsion	938.82415522	Eh
Electronic Energy	-1873.13528251	Eh
One Electron Energy	-3165.59790026	Eh
Two Electron Energy	1292.46261775	Eh
Potential Energy	-1862.82174917	Eh
Kinetic Energy	928.51062189	Eh
Virial Ratio	2.00624711

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.19894	7.56642	-0.63252
y	15.35349	-13.72146	1.63204
z	-3.34435	1.86587	-1.47849
μ [Debye]			5.82374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31112728	Eh
Dispersion correction	-0.01144305	Eh
Final Single Point Energy	-934.22969851	Eh
CPCM Dielectric	-0.07988541	Eh
Nuclear Repulsion	938.82415522	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF111_orca
B	0.772837	-1.257232	0.401064
F	2.133137	-1.086783	0.131792
F	0.022347	-1.020121	-0.751298
F	0.535771	-2.550215	0.860040
O	0.398026	-0.299880	1.485281
H	0.769250	0.653373	1.375326
H	-0.657081	-0.220130	1.665933
H	1.546788	1.331284	-2.407752
H	-1.803902	-3.053447	1.204549
O	-2.029494	-0.123048	1.843383
H	-2.331436	0.378783	1.041650
O	1.248249	2.073828	1.202561
H	1.018663	2.551246	2.008344
H	-2.353306	-1.043427	1.704633
H	0.639843	2.430083	0.509885
O	0.618470	1.421420	-2.718737
H	0.227513	0.560410	-2.532946
O	-2.701707	-2.724574	1.324410
H	-3.054460	-2.683596	0.429155
O	-0.474195	2.770423	-0.727055
H	-0.069132	2.323937	-1.519335
H	-0.574465	3.697959	-0.966170
O	3.147799	1.120124	-1.719199
H	3.621380	0.572811	-2.354215
H	2.938216	0.514844	-0.998567
O	-2.696233	1.199459	-0.393692
H	-1.948603	1.823809	-0.509848
H	-2.547012	0.527617	-1.066851

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	F4	1.392359
B1	O5	1.494166
B1	F2	1.397131
B1	F3	1.395491
O5	H6	1.028877
O5	H7	1.073427
H8	O16	0.983164
H9	O18	0.963627
O10	H11	0.992864
O10	H14	0.985496
O12	H15	0.988370
O12	H13	0.964326
O16	H17	0.963693
O18	H19	0.963118
O20	H22	0.963096
O20	H21	0.995557
O23	H25	0.964157
O23	H24	0.962848
O26	H27	0.980946
O26	H28	0.962695

Solvation input


CPCM Dielectric	-0.07998479Eh
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	-934.31113182	Eh
Nuclear Repulsion	938.91950102	Eh
Electronic Energy	-1873.23063283	Eh
One Electron Energy	-3165.80576250	Eh
Two Electron Energy	1292.57512967	Eh
Potential Energy	-1862.82959195	Eh
Kinetic Energy	928.51846014	Eh
Virial Ratio	2.00623862

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.23242	7.60700	-0.62542
y	15.32328	-13.70074	1.62254
z	-3.40233	1.91606	-1.48627
μ [Debye]			5.81445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31113182	Eh
Dispersion correction	-0.01144017	Eh
Final Single Point Energy	-934.22972336	Eh
CPCM Dielectric	-0.07998479	Eh
Nuclear Repulsion	938.91950102	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF111_orca
B	0.777334	-1.258694	0.399004
F	2.136781	-1.087088	0.133237
F	0.030250	-1.024171	-0.756374
F	0.538570	-2.550483	0.857793
O	0.398497	-0.301249	1.479561
H	0.768513	0.652714	1.369690
H	-0.655655	-0.222041	1.661217
H	1.547859	1.330752	-2.408246
H	-1.804279	-3.049375	1.205542
O	-2.026192	-0.123668	1.840820
H	-2.330554	0.380462	1.042339
O	1.242914	2.073779	1.204930
H	1.006011	2.543895	2.011207
H	-2.352363	-1.043550	1.704624
H	0.638188	2.430441	0.509407
O	0.619279	1.413386	-2.719124
H	0.232463	0.553778	-2.524604
O	-2.702479	-2.723564	1.327240
H	-3.056466	-2.678542	0.433088
O	-0.475737	2.775042	-0.727058
H	-0.073129	2.327403	-1.518528
H	-0.571752	3.703131	-0.965031
O	3.149156	1.120450	-1.718051
H	3.618989	0.572755	-2.356187
H	2.940124	0.513444	-0.998844
O	-2.698857	1.203239	-0.392224
H	-1.952510	1.828145	-0.511372
H	-2.547718	0.528572	-1.061682

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	F4	1.391479
B1	O5	1.492589
B1	F2	1.395771
B1	F3	1.395720
O5	H6	1.029091
O5	H7	1.072618
H8	O16	0.982718
H9	O18	0.963186
O10	H11	0.992147
O10	H14	0.985454
O12	H15	0.988258
O12	H13	0.962920
O16	H17	0.962492
O18	H19	0.962726
O20	H22	0.962912
O20	H21	0.994434
O23	H25	0.964059
O23	H24	0.963291
O26	H27	0.980682
O26	H28	0.962389

Solvation input


CPCM Dielectric	-0.08008367Eh
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	-934.31116995	Eh
Nuclear Repulsion	938.89951186	Eh
Electronic Energy	-1873.21068181	Eh
One Electron Energy	-3165.73962688	Eh
Two Electron Energy	1292.52894508	Eh
Potential Energy	-1862.85055073	Eh
Kinetic Energy	928.53938078	Eh
Virial Ratio	2.00621599

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.27579	7.63711	-0.63868
y	15.34031	-13.70797	1.63234
z	-3.37947	1.91096	-1.46851
μ [Debye]			5.81231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31116995	Eh
Dispersion correction	-0.01143921	Eh
Final Single Point Energy	-934.22973755	Eh
CPCM Dielectric	-0.08008367	Eh
Nuclear Repulsion	938.89951186	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF111_orca
B	0.780297	-1.257909	0.403054
F	2.139378	-1.082894	0.137633
F	0.032864	-1.025690	-0.752469
F	0.544692	-2.549706	0.862848
O	0.398968	-0.299985	1.482717
H	0.769524	0.653785	1.372515
H	-0.655049	-0.221556	1.661520
H	1.546037	1.332063	-2.409079
H	-1.809835	-3.054976	1.208522
O	-2.028072	-0.124275	1.837207
H	-2.330815	0.378535	1.037326
O	1.247397	2.072773	1.203231
H	1.018475	2.546125	2.010179
H	-2.353423	-1.044475	1.701711
H	0.640179	2.430718	0.510571
O	0.617549	1.419569	-2.719683
H	0.227856	0.559836	-2.531118
O	-2.706779	-2.724692	1.328075
H	-3.059923	-2.681746	0.433324
O	-0.476100	2.775904	-0.723591
H	-0.072745	2.330480	-1.515718
H	-0.574660	3.704108	-0.960012
O	3.144470	1.117973	-1.718671
H	3.613544	0.569613	-2.356529
H	2.934552	0.511263	-0.999320
O	-2.697021	1.200427	-0.398612
H	-1.951204	1.826634	-0.514224
H	-2.542919	0.527081	-1.069067

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	F4	1.391280
B1	O5	1.492884
B1	F2	1.395772
B1	F3	1.395641
O5	H6	1.029142
O5	H7	1.071948
H8	O16	0.982966
H9	O18	0.963270
O10	H11	0.992109
O10	H14	0.985383
O12	H15	0.988239
O12	H13	0.963137
O16	H17	0.962579
O18	H19	0.962878
O20	H22	0.962898
O20	H21	0.994265
O23	H25	0.964172
O23	H24	0.963116
O26	H27	0.980686
O26	H28	0.962628

Solvation input


CPCM Dielectric	-0.08016643Eh
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	-934.31113048	Eh
Nuclear Repulsion	938.79336893	Eh
Electronic Energy	-1873.10449941	Eh
One Electron Energy	-3165.54279235	Eh
Two Electron Energy	1292.43829294	Eh
Potential Energy	-1862.84493388	Eh
Kinetic Energy	928.53380340	Eh
Virial Ratio	2.00622199

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.30393	7.66649	-0.63744
y	15.32826	-13.70214	1.62612
z	-3.41713	1.94413	-1.47300
μ [Debye]			5.80751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31113048	Eh
Dispersion correction	-0.01143384	Eh
Final Single Point Energy	-934.22974653	Eh
CPCM Dielectric	-0.08016643	Eh
Nuclear Repulsion	938.79336893	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF111_orca
B	0.780297	-1.257909	0.403054
F	2.139378	-1.082894	0.137633
F	0.032864	-1.025690	-0.752469
F	0.544692	-2.549706	0.862848
O	0.398968	-0.299985	1.482717
H	0.769524	0.653785	1.372515
H	-0.655049	-0.221556	1.661520
H	1.546037	1.332063	-2.409079
H	-1.809835	-3.054976	1.208522
O	-2.028072	-0.124275	1.837207
H	-2.330815	0.378535	1.037326
O	1.247397	2.072773	1.203231
H	1.018475	2.546125	2.010179
H	-2.353423	-1.044475	1.701711
H	0.640179	2.430718	0.510571
O	0.617549	1.419569	-2.719683
H	0.227856	0.559836	-2.531118
O	-2.706779	-2.724692	1.328075
H	-3.059923	-2.681746	0.433324
O	-0.476100	2.775904	-0.723591
H	-0.072745	2.330480	-1.515718
H	-0.574660	3.704108	-0.960012
O	3.144470	1.117973	-1.718671
H	3.613544	0.569613	-2.356529
H	2.934552	0.511263	-0.999320
O	-2.697021	1.200427	-0.398612
H	-1.951204	1.826634	-0.514224
H	-2.542919	0.527081	-1.069067

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	F4	1.391280
B1	O5	1.492884
B1	F2	1.395772
B1	F3	1.395641
O5	H6	1.029142
O5	H7	1.071948
H8	O16	0.982966
H9	O18	0.963270
O10	H11	0.992109
O10	H14	0.985383
O12	H15	0.988239
O12	H13	0.963137
O16	H17	0.962579
O18	H19	0.962878
O20	H22	0.962898
O20	H21	0.994265
O23	H25	0.964172
O23	H24	0.963116
O26	H27	0.980686
O26	H28	0.962628

Solvation input


CPCM Dielectric	-0.08016670Eh
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	-934.31115512	Eh
Nuclear Repulsion	938.79336893	Eh
Electronic Energy	-1873.10452405	Eh
One Electron Energy	-3165.54424010	Eh
Two Electron Energy	1292.43971604	Eh
Potential Energy	-1862.84646684	Eh
Kinetic Energy	928.53531172	Eh
Virial Ratio	2.00622038

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.30393	7.66659	-0.63733
y	15.32826	-13.70206	1.62620
z	-3.41713	1.94430	-1.47283
μ [Debye]			5.80729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31115512	Eh
Dispersion correction	-0.01143384	Eh
Final Single Point Energy	-934.22977117	Eh
CPCM Dielectric	-0.0801667	Eh
Nuclear Repulsion	938.79336893	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/water CONF111_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495833
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