/6H2O/6Agua-BF3/basicity/water CONF75

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF75_orca
B	0.224655	-0.758160	0.306640
F	-0.994515	-1.256416	0.780617
F	0.401190	-1.097294	-1.028753
F	0.193523	0.664382	0.414907
O	1.335806	-1.310130	1.077655
H	-1.242884	1.526097	0.000687
H	2.629646	-1.362730	0.625434
H	3.890124	-1.279397	-2.695025
H	-2.732106	4.323108	1.356690
H	-3.755880	-0.341465	-1.293555
O	3.637640	-1.421054	0.261545
H	3.893406	-2.355863	0.245146
O	-2.121282	1.902830	-0.232233
H	-2.432319	2.525378	0.540887
H	3.643459	-1.082440	-0.721111
H	-2.777157	1.099113	-0.301809
O	-2.894264	3.408205	1.617694
H	-3.855284	3.335995	1.673941
O	3.600078	-0.576108	-2.101237
H	2.667440	-0.446492	-2.313814
O	-3.630720	-0.098726	-0.367981
H	-3.072002	-0.797882	-0.003706
H	1.313802	-1.074926	2.013211

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	F4	1.426996
B1	F3	1.389047
B1	O5	1.460750
B1	F2	1.399746
O5	H23	0.964920
H6	O13	0.983749
H7	O11	1.073252
H8	O19	0.965052
H9	O17	0.965125
H10	O21	0.965026
O11	H12	0.969305
O11	H15	1.039378
O13	H14	1.040204
O13	H16	1.039699
O17	H18	0.965369
O19	H20	0.965299
O21	H22	0.966272

Solvation input


CPCM Dielectric	-0.14523603Eh
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	-782.16323620	Eh
Nuclear Repulsion	648.36869582	Eh
Electronic Energy	-1430.53193201	Eh
One Electron Energy	-2362.97351942	Eh
Two Electron Energy	932.44158741	Eh
Potential Energy	-1559.39496846	Eh
Kinetic Energy	777.23173226	Eh
Virial Ratio	2.00634496

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.11278	0.91201	-0.20077
y	6.26594	-5.39622	0.86972
z	-1.68087	0.86352	-0.81734
μ [Debye]			3.07627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.1632362	Eh
Dispersion correction	-0.00738556	Eh
Final Single Point Energy	-782.10073478	Eh
CPCM Dielectric	-0.14523603	Eh
Nuclear Repulsion	648.36869582	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF75_orca
B	0.224669	-0.757571	0.304752
F	-0.994092	-1.257335	0.778154
F	0.404069	-1.095121	-1.030757
F	0.193583	0.664667	0.416498
O	1.334943	-1.309290	1.076763
H	-1.242361	1.526242	0.003642
H	2.629207	-1.362780	0.625737
H	3.889129	-1.285512	-2.693401
H	-2.736907	4.323847	1.354375
H	-3.756726	-0.339941	-1.293556
O	3.637286	-1.416920	0.261337
H	3.899837	-2.350092	0.252927
O	-2.119452	1.904377	-0.231488
H	-2.433216	2.523923	0.542901
H	3.640921	-1.085716	-0.723688
H	-2.775058	1.100772	-0.308134
O	-2.892829	3.408963	1.618859
H	-3.852906	3.332042	1.680768
O	3.600647	-0.578362	-2.103373
H	2.668559	-0.447112	-2.317390
O	-3.630420	-0.096589	-0.368340
H	-3.077278	-0.799497	-0.002651
H	1.311272	-1.075968	2.012790

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	F4	1.426960
B1	F3	1.389140
B1	O5	1.460515
B1	F2	1.399733
O5	H23	0.964959
H6	O13	0.983647
H7	O11	1.073286
H8	O19	0.965099
H9	O17	0.965027
H10	O21	0.964986
O11	H12	0.969440
O11	H15	1.039223
O13	H14	1.040175
O13	H16	1.039940
O17	H18	0.965141
O19	H20	0.965307
O21	H22	0.966320

Solvation input


CPCM Dielectric	-0.14521890Eh
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	-782.16325217	Eh
Nuclear Repulsion	648.36907924	Eh
Electronic Energy	-1430.53233141	Eh
One Electron Energy	-2362.98444035	Eh
Two Electron Energy	932.45210894	Eh
Potential Energy	-1559.39579759	Eh
Kinetic Energy	777.23254542	Eh
Virial Ratio	2.00634393

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.12646	0.91129	-0.21517
y	6.24938	-5.39835	0.85103
z	-1.66522	0.85708	-0.80815
μ [Debye]			3.03281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16325217	Eh
Dispersion correction	-0.00738411	Eh
Final Single Point Energy	-782.10076419	Eh
CPCM Dielectric	-0.1452189	Eh
Nuclear Repulsion	648.36907924	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF75_orca
B	0.224594	-0.756974	0.303690
F	-0.993959	-1.258042	0.776094
F	0.405454	-1.092831	-1.032069
F	0.192596	0.665095	0.417639
O	1.334641	-1.308679	1.075795
H	-1.242985	1.525317	0.003931
H	2.628547	-1.360442	0.624140
H	3.887822	-1.294536	-2.691673
H	-2.740526	4.324045	1.357147
H	-3.754994	-0.336838	-1.296468
O	3.637765	-1.412872	0.262549
H	3.903255	-2.345230	0.256492
O	-2.119765	1.903985	-0.231579
H	-2.429665	2.529769	0.539347
H	3.644485	-1.081176	-0.722298
H	-2.777498	1.101474	-0.301026
O	-2.891813	3.407933	1.619935
H	-3.851275	3.327009	1.684676
O	3.600943	-0.583134	-2.105844
H	2.668994	-0.451372	-2.320215
O	-3.631802	-0.096104	-0.370163
H	-3.081098	-0.800726	-0.004331
H	1.309917	-1.077202	2.012247

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	F4	1.426986
B1	F3	1.389159
B1	O5	1.460387
B1	F2	1.399681
O5	H23	0.964953
H6	O13	0.983665
H7	O11	1.073321
H8	O19	0.965188
H9	O17	0.964990
H10	O21	0.964972
O11	H12	0.969440
O11	H15	1.039226
O13	H14	1.040178
O13	H16	1.039932
O17	H18	0.965043
O19	H20	0.965321
O21	H22	0.966230

Solvation input


CPCM Dielectric	-0.14516225Eh
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	-782.16323632	Eh
Nuclear Repulsion	648.35040693	Eh
Electronic Energy	-1430.51364325	Eh
One Electron Energy	-2362.95184549	Eh
Two Electron Energy	932.43820224	Eh
Potential Energy	-1559.39612414	Eh
Kinetic Energy	777.23288782	Eh
Virial Ratio	2.00634346

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.12675	0.91136	-0.21539
y	6.24557	-5.39322	0.85235
z	-1.65052	0.85597	-0.79455
μ [Debye]			3.01202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16323632	Eh
Dispersion correction	-0.00738324	Eh
Final Single Point Energy	-782.10075311	Eh
CPCM Dielectric	-0.14516225	Eh
Nuclear Repulsion	648.35040693	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF75_orca
B	0.224815	-0.756664	0.304459
F	-0.994210	-1.256596	0.776673
F	0.403979	-1.093376	-1.031211
F	0.192511	0.665653	0.416107
O	1.335363	-1.308480	1.076081
H	-1.242509	1.526649	0.002880
H	2.629171	-1.358249	0.624557
H	3.889200	-1.295046	-2.693520
H	-2.737540	4.321976	1.357901
H	-3.758073	-0.337226	-1.296897
O	3.638538	-1.411852	0.263398
H	3.902907	-2.344337	0.256723
O	-2.120290	1.904698	-0.230354
H	-2.432263	2.524178	0.544719
H	3.645710	-1.079575	-0.721254
H	-2.775910	1.101028	-0.304792
O	-2.893024	3.406950	1.622183
H	-3.853005	3.329586	1.683831
O	3.600803	-0.585488	-2.106293
H	2.668665	-0.455110	-2.320556
O	-3.632374	-0.094748	-0.371361
H	-3.079074	-0.797532	-0.006264
H	1.311019	-1.076484	2.012330

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	F4	1.427058
B1	F3	1.389060
B1	O5	1.460554
B1	F2	1.399621
O5	H23	0.964871
H6	O13	0.983778
H7	O11	1.073374
H8	O19	0.965133
H9	O17	0.965035
H10	O21	0.964994
O11	H12	0.969259
O11	H15	1.039230
O13	H14	1.040106
O13	H16	1.039838
O17	H18	0.965064
O19	H20	0.965292
O21	H22	0.966096

Solvation input


CPCM Dielectric	-0.14513878Eh
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	-782.16325720	Eh
Nuclear Repulsion	648.33183989	Eh
Electronic Energy	-1430.49509709	Eh
One Electron Energy	-2362.90950637	Eh
Two Electron Energy	932.41440928	Eh
Potential Energy	-1559.39691981	Eh
Kinetic Energy	777.23366261	Eh
Virial Ratio	2.00634249

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.11997	0.91189	-0.20808
y	6.24228	-5.39170	0.85058
z	-1.65568	0.85608	-0.79961
μ [Debye]			3.01410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.1632572	Eh
Dispersion correction	-0.00738321	Eh
Final Single Point Energy	-782.10077644	Eh
CPCM Dielectric	-0.14513878	Eh
Nuclear Repulsion	648.33183989	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF75_orca
B	0.225284	-0.755845	0.304126
F	-0.993958	-1.256516	0.774802
F	0.404848	-1.091201	-1.031750
F	0.192114	0.666473	0.416487
O	1.335941	-1.307789	1.075695
H	-1.242486	1.526341	0.004192
H	2.630445	-1.355148	0.626849
H	3.888981	-1.302039	-2.695402
H	-2.741857	4.321898	1.358728
H	-3.758579	-0.334354	-1.300245
O	3.639408	-1.406125	0.263810
H	3.909397	-2.337099	0.265764
O	-2.119922	1.905055	-0.229590
H	-2.432262	2.523789	0.545911
H	3.641911	-1.084337	-0.724253
H	-2.775892	1.101871	-0.305132
O	-2.892101	3.406258	1.624186
H	-3.851601	3.324576	1.690348
O	3.602162	-0.590993	-2.109279
H	2.670506	-0.458494	-2.324222
O	-3.634391	-0.091963	-0.374470
H	-3.083184	-0.795705	-0.008065
H	1.310441	-1.077174	2.012215

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	F4	1.427135
B1	F3	1.388982
B1	O5	1.460657
B1	F2	1.399557
O5	H23	0.964833
H6	O13	0.983856
H7	O11	1.073500
H8	O19	0.965086
H9	O17	0.965110
H10	O21	0.965005
O11	H12	0.969335
O11	H15	1.039145
O13	H14	1.040091
O13	H16	1.039763
O17	H18	0.965241
O19	H20	0.965266
O21	H22	0.966092

Solvation input


CPCM Dielectric	-0.14519101Eh
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	-782.16316769	Eh
Nuclear Repulsion	648.27990171	Eh
Electronic Energy	-1430.44306941	Eh
One Electron Energy	-2362.81017811	Eh
Two Electron Energy	932.36710870	Eh
Potential Energy	-1559.39633947	Eh
Kinetic Energy	777.23317178	Eh
Virial Ratio	2.00634301

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.12574	0.91189	-0.21384
y	6.22778	-5.38940	0.83838
z	-1.64266	0.85737	-0.78529
μ [Debye]			2.96998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16316769	Eh
Dispersion correction	-0.00738109	Eh
Final Single Point Energy	-782.10071526	Eh
CPCM Dielectric	-0.14519101	Eh
Nuclear Repulsion	648.27990171	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF75_orca
B	0.225133	-0.754974	0.303171
F	-0.993488	-1.256066	0.774855
F	0.405506	-1.090216	-1.032686
F	0.192806	0.667274	0.416916
O	1.335825	-1.306608	1.074725
H	-1.242400	1.525825	0.006427
H	2.630401	-1.352530	0.625542
H	3.888823	-1.310124	-2.692858
H	-2.743362	4.320677	1.362184
H	-3.760201	-0.331377	-1.301062
O	3.640394	-1.403082	0.265065
H	3.909751	-2.334086	0.264784
O	-2.118838	1.905635	-0.229258
H	-2.431941	2.524948	0.545500
H	3.646651	-1.078008	-0.721905
H	-2.775827	1.103363	-0.307087
O	-2.892742	3.404460	1.625936
H	-3.852054	3.321846	1.692064
O	3.602450	-0.595093	-2.111233
H	2.670415	-0.464634	-2.325777
O	-3.634892	-0.090455	-0.375054
H	-3.086302	-0.796847	-0.009474
H	1.310017	-1.076686	2.011508

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	F4	1.427155
B1	F3	1.389041
B1	O5	1.460559
B1	F2	1.399506
O5	H23	0.964931
H6	O13	0.983843
H7	O11	1.073585
H8	O19	0.965177
H9	O17	0.965056
H10	O21	0.965006
O11	H12	0.969186
O11	H15	1.039145
O13	H14	1.040112
O13	H16	1.039871
O17	H18	0.965131
O19	H20	0.965266
O21	H22	0.966224

Solvation input


CPCM Dielectric	-0.14514608Eh
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	-782.16324488	Eh
Nuclear Repulsion	648.25562545	Eh
Electronic Energy	-1430.41887034	Eh
One Electron Energy	-2362.76500919	Eh
Two Electron Energy	932.34613886	Eh
Potential Energy	-1559.39641356	Eh
Kinetic Energy	777.23316868	Eh
Virial Ratio	2.00634311

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.13144	0.91114	-0.22030
y	6.22060	-5.38470	0.83590
z	-1.63764	0.85447	-0.78317
μ [Debye]			2.96488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16324488	Eh
Dispersion correction	-0.00738076	Eh
Final Single Point Energy	-782.10079464	Eh
CPCM Dielectric	-0.14514608	Eh
Nuclear Repulsion	648.25562545	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF75_orca
B	0.225169	-0.753815	0.302743
F	-0.993336	-1.254950	0.774449
F	0.405749	-1.089293	-1.033057
F	0.192389	0.668511	0.416246
O	1.335888	-1.305177	1.074459
H	-1.242607	1.526503	0.004222
H	2.630592	-1.349757	0.625609
H	3.890255	-1.314537	-2.693819
H	-2.742927	4.318439	1.365253
H	-3.760663	-0.329273	-1.303288
O	3.641034	-1.399509	0.265951
H	3.912381	-2.330018	0.269727
O	-2.120009	1.906117	-0.228530
H	-2.431314	2.524752	0.547432
H	3.646975	-1.079377	-0.722607
H	-2.777254	1.103947	-0.305127
O	-2.893212	3.402450	1.629057
H	-3.852563	3.320516	1.693649
O	3.602787	-0.599542	-2.112771
H	2.670876	-0.469740	-2.328276
O	-3.636141	-0.089806	-0.376802
H	-3.086771	-0.795972	-0.012195
H	1.309647	-1.075665	2.011351

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	F4	1.427224
B1	F3	1.389070
B1	O5	1.460562
B1	F2	1.399427
O5	H23	0.964951
H6	O13	0.983928
H7	O11	1.073696
H8	O19	0.965128
H9	O17	0.964994
H10	O21	0.965001
O11	H12	0.969273
O11	H15	1.039118
O13	H14	1.040066
O13	H16	1.039863
O17	H18	0.965008
O19	H20	0.965272
O21	H22	0.966135

Solvation input


CPCM Dielectric	-0.14517325Eh
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	-782.16319564	Eh
Nuclear Repulsion	648.22563683	Eh
Electronic Energy	-1430.38883247	Eh
One Electron Energy	-2362.70478784	Eh
Two Electron Energy	932.31595537	Eh
Potential Energy	-1559.39582322	Eh
Kinetic Energy	777.23262758	Eh
Virial Ratio	2.00634375

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.12765	0.91277	-0.21488
y	6.21098	-5.37786	0.83312
z	-1.63346	0.85161	-0.78184
μ [Debye]			2.95498

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16319564	Eh
Dispersion correction	-0.00737992	Eh
Final Single Point Energy	-782.10075316	Eh
CPCM Dielectric	-0.14517325	Eh
Nuclear Repulsion	648.22563683	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF75_orca
B	0.225839	-0.749789	0.301007
F	-0.992679	-1.251582	0.771112
F	0.407023	-1.083775	-1.035086
F	0.191613	0.672657	0.415147
O	1.336822	-1.300993	1.072657
H	-1.242982	1.528216	0.003786
H	2.632239	-1.339377	0.625967
H	3.890878	-1.338916	-2.694253
H	-2.748986	4.313489	1.372493
H	-3.763547	-0.322603	-1.311492
O	3.644256	-1.385821	0.269494
H	3.921885	-2.314552	0.283841
O	-2.120997	1.908514	-0.226194
H	-2.431842	2.522793	0.553234
H	3.650839	-1.077596	-0.722883
H	-2.778580	1.106973	-0.305882
O	-2.893367	3.397108	1.638279
H	-3.852022	3.310468	1.707454
O	3.605501	-0.617403	-2.120177
H	2.673801	-0.487294	-2.336434
O	-3.640503	-0.084096	-0.384586
H	-3.093960	-0.791833	-0.019139
H	1.308566	-1.074340	2.010199

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	F4	1.427428
B1	F3	1.389071
B1	O5	1.460669
B1	F2	1.399136
O5	H23	0.964964
H6	O13	0.984087
H7	O11	1.073969
H8	O19	0.965186
H9	O17	0.965009
H10	O21	0.964977
O11	H12	0.969446
O11	H15	1.039162
O13	H14	1.039938
O13	H16	1.039824
O17	H18	0.965045
O19	H20	0.965277
O21	H22	0.965998

Solvation input


CPCM Dielectric	-0.14516994Eh
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	-782.16318953	Eh
Nuclear Repulsion	648.08778713	Eh
Electronic Energy	-1430.25097666	Eh
One Electron Energy	-2362.43507368	Eh
Two Electron Energy	932.18409702	Eh
Potential Energy	-1559.39513834	Eh
Kinetic Energy	777.23194881	Eh
Virial Ratio	2.00634462

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.13203	0.91396	-0.21806
y	6.16652	-5.35607	0.81045
z	-1.60439	0.84539	-0.75900
μ [Debye]			2.87624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16318953	Eh
Dispersion correction	-0.00737619	Eh
Final Single Point Energy	-782.10078593	Eh
CPCM Dielectric	-0.14516994	Eh
Nuclear Repulsion	648.08778713	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF75_orca
B	0.227546	-0.741518	0.296970
F	-0.990505	-1.244330	0.765976
F	0.409884	-1.074668	-1.039165
F	0.191960	0.681179	0.411017
O	1.339228	-1.291279	1.068912
H	-1.244721	1.530405	0.006767
H	2.636810	-1.320303	0.628793
H	3.894809	-1.383434	-2.693347
H	-2.757151	4.303081	1.395661
H	-3.770267	-0.306335	-1.325266
O	3.650391	-1.360318	0.274746
H	3.940262	-2.285271	0.311098
O	-2.122084	1.912809	-0.222792
H	-2.433481	2.522194	0.560024
H	3.653854	-1.077997	-0.725773
H	-2.781119	1.113275	-0.309173
O	-2.896424	3.384206	1.655560
H	-3.854494	3.292672	1.726856
O	3.610027	-0.649909	-2.134017
H	2.678307	-0.524049	-2.352344
O	-3.647836	-0.073843	-0.396689
H	-3.107148	-0.787418	-0.033776
H	1.307162	-1.068963	2.007384

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	F4	1.427704
B1	F3	1.389062
B1	O5	1.460811
B1	F2	1.398726
O5	H23	0.964978
H6	O13	0.984224
H7	O11	1.074382
H8	O19	0.965407
H9	O17	0.965026
H10	O21	0.965037
O11	H15	1.039594
O11	H12	0.969992
O13	H14	1.039769
O13	H16	1.039732
O17	H18	0.965070
O19	H20	0.965199
O21	H22	0.966043

Solvation input


CPCM Dielectric	-0.14526592Eh
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	-782.16313071	Eh
Nuclear Repulsion	647.85358623	Eh
Electronic Energy	-1430.01671694	Eh
One Electron Energy	-2361.98605738	Eh
Two Electron Energy	931.96934044	Eh
Potential Energy	-1559.39396196	Eh
Kinetic Energy	777.23083125	Eh
Virial Ratio	2.00634599

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.14859	0.92105	-0.22754
y	6.08154	-5.31144	0.77010
z	-1.54470	0.82904	-0.71566
μ [Debye]			2.73405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16313071	Eh
Dispersion correction	-0.0073695	Eh
Final Single Point Energy	-782.1007971	Eh
CPCM Dielectric	-0.14526592	Eh
Nuclear Repulsion	647.85358623	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF75_orca
B	0.227546	-0.741518	0.296970
F	-0.990505	-1.244330	0.765976
F	0.409884	-1.074668	-1.039165
F	0.191960	0.681179	0.411017
O	1.339228	-1.291279	1.068912
H	-1.244721	1.530405	0.006767
H	2.636810	-1.320303	0.628793
H	3.894809	-1.383434	-2.693347
H	-2.757151	4.303081	1.395661
H	-3.770267	-0.306335	-1.325266
O	3.650391	-1.360318	0.274746
H	3.940262	-2.285271	0.311098
O	-2.122084	1.912809	-0.222792
H	-2.433481	2.522194	0.560024
H	3.653854	-1.077997	-0.725773
H	-2.781119	1.113275	-0.309173
O	-2.896424	3.384206	1.655560
H	-3.854494	3.292672	1.726856
O	3.610027	-0.649909	-2.134017
H	2.678307	-0.524049	-2.352344
O	-3.647836	-0.073843	-0.396689
H	-3.107148	-0.787418	-0.033776
H	1.307162	-1.068963	2.007384

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	F4	1.427704
B1	F3	1.389062
B1	O5	1.460811
B1	F2	1.398726
O5	H23	0.964978
H6	O13	0.984224
H7	O11	1.074382
H8	O19	0.965407
H9	O17	0.965026
H10	O21	0.965037
O11	H15	1.039594
O11	H12	0.969992
O13	H14	1.039769
O13	H16	1.039732
O17	H18	0.965070
O19	H20	0.965199
O21	H22	0.966043

Solvation input


CPCM Dielectric	-0.14526513Eh
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	-782.16310623	Eh
Nuclear Repulsion	647.85358623	Eh
Electronic Energy	-1430.01669246	Eh
One Electron Energy	-2361.98460036	Eh
Two Electron Energy	931.96790790	Eh
Potential Energy	-1559.39234190	Eh
Kinetic Energy	777.22923568	Eh
Virial Ratio	2.00634802

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.14859	0.92107	-0.22751
y	6.08154	-5.31137	0.77018
z	-1.54470	0.82903	-0.71567
μ [Debye]			2.73420

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16310623	Eh
Dispersion correction	-0.0073695	Eh
Final Single Point Energy	-782.10077261	Eh
CPCM Dielectric	-0.14526513	Eh
Nuclear Repulsion	647.85358623	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/water CONF75_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498332
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 )
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