/6H2O/6Agua-BF3/basicity/water CONF66

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF66_orca
B	0.480967	-0.091768	-0.579780
F	0.203161	-1.458793	-0.695059
F	-0.558650	0.620235	-1.223632
F	0.523597	0.257700	0.774844
O	1.767602	0.272123	-1.158035
H	-2.190926	0.731417	-0.438684
H	2.916752	-0.380281	-0.669897
H	1.726069	-2.901073	0.170529
H	-3.776356	3.370982	-1.000326
H	-1.920600	1.385413	2.851640
O	3.741270	-0.933703	-0.295132
H	4.091890	-0.470259	0.480659
O	-2.957149	0.809161	0.166466
H	-3.345021	1.779100	0.064473
H	3.349980	-1.844819	0.019543
H	-2.571074	0.694391	1.129276
O	-3.865734	3.118216	-0.078491
H	-4.817970	3.099842	0.088213
O	2.649700	-3.089377	0.390014
H	2.915489	-3.784722	-0.223031
O	-1.930447	0.519228	2.429418
H	-1.010241	0.352490	2.178647
H	1.778743	0.217505	-2.120521

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	1.399722
B1	F4	1.399625
B1	O5	1.456786
B1	F3	1.415026
O5	H23	0.964099
H6	O13	0.979463
H7	O11	1.061393
H8	O19	0.967846
H9	O17	0.960031
H10	O21	0.963662
O11	H12	0.969312
O11	H15	1.040318
O13	H14	1.049585
O13	H16	1.043661
O17	H18	0.966893
O19	H20	0.964351
O21	H22	0.968229

Solvation input


CPCM Dielectric	-0.14488807Eh
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	-782.16549198	Eh
Nuclear Repulsion	655.88181741	Eh
Electronic Energy	-1438.04730939	Eh
One Electron Energy	-2377.48455518	Eh
Two Electron Energy	939.43724578	Eh
Potential Energy	-1559.40483148	Eh
Kinetic Energy	777.23933949	Eh
Virial Ratio	2.00633801

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.00725	2.44559	-0.56166
y	2.66095	-1.32826	1.33269
z	4.00157	-4.08239	-0.08081
μ [Debye]			3.68171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16549198	Eh
Dispersion correction	-0.00762592	Eh
Final Single Point Energy	-782.10034044	Eh
CPCM Dielectric	-0.14488807	Eh
Nuclear Repulsion	655.88181741	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF66_orca
B	0.482060	-0.096671	-0.582908
F	0.209796	-1.465659	-0.702940
F	-0.563711	0.611592	-1.224035
F	0.527339	0.246800	0.773301
O	1.767995	0.273816	-1.163050
H	-2.190493	0.733739	-0.440799
H	2.913425	-0.376052	-0.666624
H	1.732187	-2.909167	0.182065
H	-3.779383	3.385913	-0.997800
H	-1.919237	1.384293	2.862852
O	3.739566	-0.931067	-0.295222
H	4.087042	-0.471410	0.484492
O	-2.957539	0.812802	0.163281
H	-3.345883	1.780156	0.058334
H	3.351233	-1.845778	0.013335
H	-2.572867	0.701678	1.127098
O	-3.871014	3.120404	-0.074861
H	-4.822535	3.101096	0.086474
O	2.658490	-3.089896	0.391683
H	2.920307	-3.785442	-0.223549
O	-1.933269	0.521953	2.429500
H	-1.011970	0.352032	2.186708
H	1.779576	0.217894	-2.126215

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	1.400951
B1	F4	1.399759
B1	O5	1.458580
B1	F3	1.416445
O5	H23	0.964857
H6	O13	0.979553
H7	O11	1.062304
H8	O19	0.966768
H9	O17	0.964732
H10	O21	0.965205
O11	H12	0.969525
O11	H15	1.040532
O13	H14	1.047663
O13	H16	1.043678
O17	H18	0.965295
O19	H20	0.964802
O21	H22	0.967788

Solvation input


CPCM Dielectric	-0.14464261Eh
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	-782.16546620	Eh
Nuclear Repulsion	655.44981528	Eh
Electronic Energy	-1437.61528148	Eh
One Electron Energy	-2376.65471588	Eh
Two Electron Energy	939.03943440	Eh
Potential Energy	-1559.39091139	Eh
Kinetic Energy	777.22544518	Eh
Virial Ratio	2.00635597

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.02253	2.45181	-0.57072
y	2.72380	-1.37908	1.34473
z	4.04029	-4.09606	-0.05578
μ [Debye]			3.71583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.1654662	Eh
Dispersion correction	-0.00761545	Eh
Final Single Point Energy	-782.10047024	Eh
CPCM Dielectric	-0.14464261	Eh
Nuclear Repulsion	655.44981528	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF66_orca
B	0.483532	-0.105833	-0.587738
F	0.216852	-1.476340	-0.718209
F	-0.568885	0.601250	-1.223322
F	0.532762	0.226970	0.770623
O	1.768200	0.274616	-1.170153
H	-2.186687	0.741679	-0.442872
H	2.911576	-0.375682	-0.676419
H	1.743692	-2.926920	0.199305
H	-3.784563	3.406996	-0.993319
H	-1.920145	1.383565	2.876870
O	3.735652	-0.928654	-0.292736
H	4.073611	-0.464027	0.488424
O	-2.955267	0.820992	0.159802
H	-3.343759	1.785856	0.057829
H	3.347654	-1.843015	0.018834
H	-2.573916	0.707670	1.124215
O	-3.879869	3.126994	-0.071790
H	-4.831937	3.102685	0.080338
O	2.675119	-3.095689	0.393507
H	2.933877	-3.786275	-0.229192
O	-1.939272	0.526236	2.431615
H	-1.016608	0.351798	2.199273
H	1.779620	0.218187	-2.133793

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	1.402295
B1	F4	1.399402
B1	O5	1.460931
B1	F3	1.418279
O5	H23	0.965358
H6	O13	0.979909
H7	O11	1.063998
H8	O19	0.966309
H9	O17	0.967833
H10	O21	0.966246
O11	H12	0.969693
O11	H15	1.040997
O13	H14	1.045125
O13	H16	1.043246
O17	H18	0.964452
O19	H20	0.965204
O21	H22	0.967326

Solvation input


CPCM Dielectric	-0.14433741Eh
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	-782.16524265	Eh
Nuclear Repulsion	654.73875657	Eh
Electronic Energy	-1436.90399922	Eh
One Electron Energy	-2375.26110684	Eh
Two Electron Energy	938.35710762	Eh
Potential Energy	-1559.37459387	Eh
Kinetic Energy	777.20935122	Eh
Virial Ratio	2.00637652

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.04631	2.45914	-0.58717
y	2.82889	-1.46179	1.36709
z	4.10007	-4.12085	-0.02078
μ [Debye]			3.78219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16524265	Eh
Dispersion correction	-0.00759871	Eh
Final Single Point Energy	-782.10052928	Eh
CPCM Dielectric	-0.14433741	Eh
Nuclear Repulsion	654.73875657	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF66_orca
B	0.482887	-0.114497	-0.593300
F	0.220953	-1.485318	-0.732642
F	-0.572928	0.592957	-1.225004
F	0.533351	0.210515	0.766077
O	1.766092	0.274581	-1.176258
H	-2.180678	0.748017	-0.442674
H	2.904623	-0.371624	-0.674240
H	1.755383	-2.942290	0.213620
H	-3.789632	3.422877	-0.988289
H	-1.924395	1.381757	2.887977
O	3.731680	-0.923866	-0.292758
H	4.063437	-0.462853	0.493304
O	-2.950443	0.829887	0.158833
H	-3.341679	1.791441	0.053512
H	3.350804	-1.844737	0.011168
H	-2.571586	0.720744	1.123948
O	-3.887302	3.134827	-0.069893
H	-4.840568	3.103470	0.075076
O	2.691673	-3.099105	0.395623
H	2.949224	-3.787601	-0.229970
O	-1.946253	0.528445	2.435647
H	-1.022618	0.350267	2.211100
H	1.779332	0.215211	-2.139795

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	1.402560
B1	F4	1.398601
B1	O5	1.462134
B1	F3	1.419256
O5	H23	0.965455
H6	O13	0.980332
H7	O11	1.065140
H8	O19	0.966620
H9	O17	0.967452
H10	O21	0.966034
O11	H12	0.969788
O11	H15	1.041845
O13	H14	1.043429
O13	H16	1.042541
O17	H18	0.964736
O19	H20	0.965259
O21	H22	0.967094

Solvation input


CPCM Dielectric	-0.14424528Eh
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	-782.16507950	Eh
Nuclear Repulsion	654.20649686	Eh
Electronic Energy	-1436.37157637	Eh
One Electron Energy	-2374.21215881	Eh
Two Electron Energy	937.84058244	Eh
Potential Energy	-1559.37040046	Eh
Kinetic Energy	777.20532096	Eh
Virial Ratio	2.00638153

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.04805	2.45586	-0.59219
y	2.90695	-1.54101	1.36594
z	4.16749	-4.15242	0.01507
μ [Debye]			3.78439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.1650795	Eh
Dispersion correction	-0.00758479	Eh
Final Single Point Energy	-782.10057059	Eh
CPCM Dielectric	-0.14424528	Eh
Nuclear Repulsion	654.20649686	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF66_orca
B	0.480746	-0.125416	-0.600320
F	0.223212	-1.495157	-0.749784
F	-0.576925	0.584224	-1.227792
F	0.530774	0.191401	0.759629
O	1.762418	0.271960	-1.182572
H	-2.169851	0.760559	-0.440628
H	2.896898	-0.370115	-0.676722
H	1.771792	-2.963018	0.224610
H	-3.794913	3.438189	-0.984199
H	-1.933267	1.383203	2.897864
O	3.726051	-0.919404	-0.291314
H	4.050817	-0.456713	0.496554
O	-2.942081	0.843060	0.158378
H	-3.335862	1.801869	0.054688
H	3.351569	-1.843862	0.012139
H	-2.569448	0.729467	1.124678
O	-3.895946	3.146551	-0.069255
H	-4.850657	3.103060	0.067157
O	2.712386	-3.106167	0.396063
H	2.973683	-3.788480	-0.234692
O	-1.956416	0.532206	2.443077
H	-1.031591	0.347383	2.229157
H	1.778125	0.208367	-2.145685

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	1.401732
B1	F4	1.397261
B1	O5	1.462740
B1	F3	1.419851
O5	H23	0.965338
H6	O13	0.980792
H7	O11	1.066655
H8	O19	0.966750
H9	O17	0.965600
H10	O21	0.965175
O11	H12	0.969686
O11	H15	1.042566
O13	H14	1.041696
O13	H16	1.041871
O17	H18	0.965387
O19	H20	0.965235
O21	H22	0.967069

Solvation input


CPCM Dielectric	-0.14418030Eh
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	-782.16489523	Eh
Nuclear Repulsion	653.61684042	Eh
Electronic Energy	-1435.78173565	Eh
One Electron Energy	-2373.04118592	Eh
Two Electron Energy	937.25945026	Eh
Potential Energy	-1559.37392768	Eh
Kinetic Energy	777.20903245	Eh
Virial Ratio	2.00637649

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.03297	2.44487	-0.58810
y	2.99558	-1.63368	1.36190
z	4.25012	-4.19484	0.05527
μ [Debye]			3.77326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16489523	Eh
Dispersion correction	-0.00756853	Eh
Final Single Point Energy	-782.10061464	Eh
CPCM Dielectric	-0.1441803	Eh
Nuclear Repulsion	653.61684042	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF66_orca
B	0.476039	-0.135666	-0.607011
F	0.220922	-1.503207	-0.763953
F	-0.581226	0.576982	-1.232114
F	0.523445	0.176282	0.752815
O	1.757108	0.266313	-1.187092
H	-2.156883	0.772071	-0.436674
H	2.889880	-0.370730	-0.681333
H	1.790030	-2.982502	0.226641
H	-3.798067	3.453372	-0.981419
H	-1.945592	1.385459	2.908296
O	3.721533	-0.914573	-0.289397
H	4.038209	-0.449187	0.500069
O	-2.931543	0.856388	0.159569
H	-3.329512	1.811519	0.052058
H	3.354833	-1.842946	0.012920
H	-2.565353	0.743014	1.127815
O	-3.903106	3.157116	-0.069887
H	-4.858444	3.101264	0.059590
O	2.732675	-3.113016	0.394634
H	3.002451	-3.789782	-0.238375
O	-1.968672	0.535316	2.453043
H	-1.042974	0.342639	2.250416
H	1.775936	0.197122	-2.149602

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	1.399959
B1	F4	1.395953
B1	O5	1.462607
B1	F3	1.420011
O5	H23	0.965177
H6	O13	0.981179
H7	O11	1.068188
H8	O19	0.966351
H9	O17	0.964205
H10	O21	0.964640
O11	H12	0.969600
O11	H15	1.042948
O13	H14	1.040295
O13	H16	1.041369
O17	H18	0.965689
O19	H20	0.965138
O21	H22	0.967005

Solvation input


CPCM Dielectric	-0.14420707Eh
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	-782.16473394	Eh
Nuclear Repulsion	653.11609453	Eh
Electronic Energy	-1435.28082847	Eh
One Electron Energy	-2372.05111026	Eh
Two Electron Energy	936.77028179	Eh
Potential Energy	-1559.38304838	Eh
Kinetic Energy	777.21831444	Eh
Virial Ratio	2.00636426

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.98685	2.41937	-0.56748
y	3.06956	-1.71281	1.35676
z	4.32357	-4.23844	0.08512
μ [Debye]			3.74436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16473394	Eh
Dispersion correction	-0.00755305	Eh
Final Single Point Energy	-782.1006456	Eh
CPCM Dielectric	-0.14420707	Eh
Nuclear Repulsion	653.11609453	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF66_orca
B	0.468699	-0.144749	-0.613318
F	0.214516	-1.510071	-0.775321
F	-0.587197	0.570699	-1.238049
F	0.512460	0.165159	0.746291
O	1.750124	0.259132	-1.190806
H	-2.143937	0.785996	-0.432690
H	2.880924	-0.369757	-0.679370
H	1.809178	-3.002394	0.224522
H	-3.798118	3.466363	-0.981905
H	-1.959243	1.390724	2.917276
O	3.717727	-0.908847	-0.288523
H	4.031189	-0.443047	0.501662
O	-2.921277	0.869649	0.160688
H	-3.320595	1.823083	0.056278
H	3.360387	-1.841353	0.012082
H	-2.563303	0.747450	1.130849
O	-3.908015	3.166872	-0.072455
H	-4.863384	3.100007	0.050507
O	2.753776	-3.119710	0.390975
H	3.033460	-3.791784	-0.242707
O	-1.982366	0.539671	2.463823
H	-1.055992	0.337467	2.273945
H	1.772865	0.182791	-2.152753

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	1.398198
B1	F4	1.395168
B1	O5	1.462417
B1	F3	1.420236
O5	H23	0.965239
H6	O13	0.981505
H7	O11	1.069401
H8	O19	0.966300
H9	O17	0.963780
H10	O21	0.964596
O11	H12	0.969340
O11	H15	1.042892
O13	H14	1.038938
O13	H16	1.041293
O17	H18	0.965567
O19	H20	0.965121
O21	H22	0.967010

Solvation input


CPCM Dielectric	-0.14417873Eh
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	-782.16456036	Eh
Nuclear Repulsion	652.59383800	Eh
Electronic Energy	-1434.75839837	Eh
One Electron Energy	-2371.02658171	Eh
Two Electron Energy	936.26818335	Eh
Potential Energy	-1559.38896889	Eh
Kinetic Energy	777.22440853	Eh
Virial Ratio	2.00635615

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.90963	2.38052	-0.52910
y	3.12430	-1.78140	1.34290
z	4.39822	-4.27726	0.12096
μ [Debye]			3.68162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16456036	Eh
Dispersion correction	-0.0075371	Eh
Final Single Point Energy	-782.10066023	Eh
CPCM Dielectric	-0.14417873	Eh
Nuclear Repulsion	652.593838	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF66_orca
B	0.460926	-0.150473	-0.616470
F	0.205179	-1.514320	-0.780714
F	-0.593314	0.567637	-1.242026
F	0.502139	0.159566	0.743199
O	1.743565	0.252159	-1.192286
H	-2.135787	0.792335	-0.429200
H	2.875266	-0.370352	-0.679927
H	1.825413	-3.018002	0.218935
H	-3.794523	3.475787	-0.983124
H	-1.969658	1.393845	2.925914
O	3.715998	-0.904070	-0.287826
H	4.026779	-0.436521	0.502333
O	-2.914429	0.878370	0.162553
H	-3.315057	1.830000	0.053463
H	3.365807	-1.838725	0.012096
H	-2.561282	0.757499	1.134557
O	-3.908348	3.172558	-0.074800
H	-4.863319	3.100106	0.043667
O	2.770962	-3.125197	0.386450
H	3.059289	-3.793931	-0.246968
O	-1.994367	0.542433	2.472319
H	-1.067935	0.332090	2.292696
H	1.768735	0.170655	-2.153839

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	1.397305
B1	F4	1.395178
B1	O5	1.462477
B1	F3	1.420713
O5	H23	0.965329
H6	O13	0.981762
H7	O11	1.070247
H8	O19	0.966238
H9	O17	0.964342
H10	O21	0.965019
O11	H12	0.969298
O11	H15	1.042193
O13	H14	1.038269
O13	H16	1.041208
O17	H18	0.965015
O19	H20	0.965171
O21	H22	0.966843

Solvation input


CPCM Dielectric	-0.14424190Eh
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	-782.16440587	Eh
Nuclear Repulsion	652.16872764	Eh
Electronic Energy	-1434.33313351	Eh
One Electron Energy	-2370.19853195	Eh
Two Electron Energy	935.86539844	Eh
Potential Energy	-1559.38951663	Eh
Kinetic Energy	777.22511076	Eh
Virial Ratio	2.00635504

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.82723	2.33743	-0.48979
y	3.15661	-1.81701	1.33960
z	4.43491	-4.29772	0.13718
μ [Debye]			3.64217

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16440587	Eh
Dispersion correction	-0.0075245	Eh
Final Single Point Energy	-782.10067009	Eh
CPCM Dielectric	-0.1442419	Eh
Nuclear Repulsion	652.16872764	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF66_orca
B	0.460926	-0.150473	-0.616470
F	0.205179	-1.514320	-0.780714
F	-0.593314	0.567637	-1.242026
F	0.502139	0.159566	0.743199
O	1.743565	0.252159	-1.192286
H	-2.135787	0.792335	-0.429200
H	2.875266	-0.370352	-0.679927
H	1.825413	-3.018002	0.218935
H	-3.794523	3.475787	-0.983124
H	-1.969658	1.393845	2.925914
O	3.715998	-0.904070	-0.287826
H	4.026779	-0.436521	0.502333
O	-2.914429	0.878370	0.162553
H	-3.315057	1.830000	0.053463
H	3.365807	-1.838725	0.012096
H	-2.561282	0.757499	1.134557
O	-3.908348	3.172558	-0.074800
H	-4.863319	3.100106	0.043667
O	2.770962	-3.125197	0.386450
H	3.059289	-3.793931	-0.246968
O	-1.994367	0.542433	2.472319
H	-1.067935	0.332090	2.292696
H	1.768735	0.170655	-2.153839

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	1.397305
B1	F4	1.395178
B1	O5	1.462477
B1	F3	1.420713
O5	H23	0.965329
H6	O13	0.981762
H7	O11	1.070247
H8	O19	0.966238
H9	O17	0.964342
H10	O21	0.965019
O11	H12	0.969298
O11	H15	1.042193
O13	H14	1.038269
O13	H16	1.041208
O17	H18	0.965015
O19	H20	0.965171
O21	H22	0.966843

Solvation input


CPCM Dielectric	-0.14424127Eh
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	-782.16441808	Eh
Nuclear Repulsion	652.16872764	Eh
Electronic Energy	-1434.33314572	Eh
One Electron Energy	-2370.19893627	Eh
Two Electron Energy	935.86579055	Eh
Potential Energy	-1559.39017791	Eh
Kinetic Energy	777.22575983	Eh
Virial Ratio	2.00635421

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.82723	2.33754	-0.48968
y	3.15661	-1.81716	1.33945
z	4.43491	-4.29789	0.13701
μ [Debye]			3.64168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16441808	Eh
Dispersion correction	-0.0075245	Eh
Final Single Point Energy	-782.1006823	Eh
CPCM Dielectric	-0.14424127	Eh
Nuclear Repulsion	652.16872764	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/water CONF66_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498320
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H13BF3O6
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