/6H2O/6Agua-BF3/basicity/water CONF31

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF31_orca
B	-0.365724	-0.541310	-0.239924
F	-0.968969	-0.212819	-1.459252
F	1.004247	-0.802458	-0.490696
F	-0.488816	0.536698	0.642837
O	-0.975206	-1.702474	0.402909
H	-2.351929	-1.692505	0.686290
H	2.264473	0.469338	-0.641989
H	5.396634	0.870632	1.030837
H	1.349480	3.467546	0.667449
H	-3.280947	0.231583	-1.294132
O	2.894720	1.206483	-0.507611
H	2.414365	1.854907	0.156331
O	-3.403951	-1.669705	0.835528
H	-3.770710	-0.979191	0.152557
H	3.744772	0.797864	-0.043289
H	-3.581921	-1.334069	1.727732
O	1.619286	2.645463	1.092506
H	0.807952	2.123207	1.167840
O	4.888377	0.192928	0.576085
H	5.478014	-0.136417	-0.117226
O	-4.133312	-0.002182	-0.900579
H	-4.600929	-0.484639	-1.593623
H	-0.789213	-2.528869	-0.060166

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	F3	1.417006
B1	F4	1.398757
B1	F2	1.399490
B1	O5	1.460481
O5	H23	0.965381
H6	O13	1.062799
H7	O11	0.979107
H8	O19	0.961461
H9	O17	0.963996
H10	O21	0.967500
O11	H12	1.044995
O11	H15	1.051262
O13	H14	1.038158
O13	H16	0.969718
O17	H18	0.967827
O19	H20	0.967895
O21	H22	0.965267

Solvation input


CPCM Dielectric	-0.14267296Eh
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	-782.16437072	Eh
Nuclear Repulsion	651.41826496	Eh
Electronic Energy	-1433.58263568	Eh
One Electron Energy	-2368.85553242	Eh
Two Electron Energy	935.27289674	Eh
Potential Energy	-1559.38949175	Eh
Kinetic Energy	777.22512103	Eh
Virial Ratio	2.00635498

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.36343	-2.45882	0.90461
y	3.43347	-2.86082	0.57265
z	3.21835	-2.98523	0.23312
μ [Debye]			2.78509

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16437072	Eh
Dispersion correction	-0.00750155	Eh
Final Single Point Energy	-782.09998897	Eh
CPCM Dielectric	-0.14267296	Eh
Nuclear Repulsion	651.41826496	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF31_orca
B	-0.365619	-0.544643	-0.244241
F	-0.967884	-0.224027	-1.466130
F	1.005564	-0.802381	-0.492638
F	-0.495279	0.536412	0.633470
O	-0.972570	-1.706275	0.401457
H	-2.346830	-1.690217	0.685869
H	2.259358	0.462661	-0.633954
H	5.406271	0.876933	1.029062
H	1.352064	3.469539	0.663932
H	-3.297763	0.242321	-1.294558
O	2.891320	1.199424	-0.502410
H	2.413364	1.852316	0.156864
O	-3.399758	-1.667816	0.834774
H	-3.770288	-0.982930	0.147774
H	3.742092	0.793859	-0.039557
H	-3.577248	-1.327637	1.725248
O	1.624515	2.650321	1.094596
H	0.811794	2.133119	1.182148
O	4.895244	0.194769	0.577062
H	5.480454	-0.134255	-0.117112
O	-4.143415	-0.005573	-0.897180
H	-4.610282	-0.483100	-1.593869
H	-0.784416	-2.532825	-0.060196

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	F3	1.417135
B1	F4	1.398524
B1	F2	1.399475
B1	O5	1.461063
O5	H23	0.965251
H6	O13	1.063641
H7	O11	0.979540
H8	O19	0.964780
H9	O17	0.964790
H10	O21	0.966689
O11	H12	1.043720
O11	H15	1.050014
O13	H14	1.038427
O13	H16	0.969623
O17	H18	0.967305
O19	H20	0.965715
O21	H22	0.965076

Solvation input


CPCM Dielectric	-0.14249042Eh
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	-782.16434075	Eh
Nuclear Repulsion	651.12248439	Eh
Electronic Energy	-1433.28682514	Eh
One Electron Energy	-2368.27992151	Eh
Two Electron Energy	934.99309637	Eh
Potential Energy	-1559.39011853	Eh
Kinetic Energy	777.22577778	Eh
Virial Ratio	2.00635409

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.36536	-2.47125	0.89411
y	3.48160	-2.87208	0.60951
z	3.26210	-3.02654	0.23556
μ [Debye]			2.81489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16434075	Eh
Dispersion correction	-0.00749182	Eh
Final Single Point Energy	-782.10014706	Eh
CPCM Dielectric	-0.14249042	Eh
Nuclear Repulsion	651.12248439	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF31_orca
B	-0.365450	-0.556090	-0.266029
F	-0.962852	-0.269914	-1.498781
F	1.010644	-0.804579	-0.502102
F	-0.514754	0.540536	0.587354
O	-0.962728	-1.716335	0.396220
H	-2.329144	-1.693813	0.676733
H	2.239840	0.434080	-0.594999
H	5.435801	0.899284	1.019171
H	1.363654	3.479424	0.649296
H	-3.367001	0.283130	-1.299962
O	2.876190	1.172160	-0.478165
H	2.413039	1.835698	0.174663
O	-3.384812	-1.658072	0.829410
H	-3.762626	-0.977200	0.140300
H	3.736269	0.780413	-0.032029
H	-3.552883	-1.310984	1.718814
O	1.642784	2.673905	1.105366
H	0.825250	2.173386	1.234510
O	4.920712	0.202411	0.581724
H	5.494753	-0.126648	-0.116439
O	-4.188394	-0.017104	-0.886968
H	-4.650638	-0.488060	-1.590846
H	-0.766990	-2.545708	-0.056819

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	F3	1.418137
B1	F4	1.397549
B1	F2	1.399451
B1	O5	1.463381
O5	H23	0.965100
H6	O13	1.067250
H7	O11	0.981506
H8	O19	0.970726
H9	O17	0.966837
H10	O21	0.967156
O11	H12	1.039700
O11	H15	1.045102
O13	H14	1.039809
O13	H16	0.969411
O17	H18	0.967243
O19	H20	0.961891
O21	H22	0.964838

Solvation input


CPCM Dielectric	-0.14208263Eh
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	-782.16389201	Eh
Nuclear Repulsion	649.81294965	Eh
Electronic Energy	-1431.97684167	Eh
One Electron Energy	-2365.71163266	Eh
Two Electron Energy	933.73479099	Eh
Potential Energy	-1559.38066115	Eh
Kinetic Energy	777.21676913	Eh
Virial Ratio	2.00636518

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.37675	-2.50666	0.87009
y	3.64069	-2.92903	0.71166
z	3.48720	-3.21830	0.26891
μ [Debye]			2.93775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16389201	Eh
Dispersion correction	-0.00745184	Eh
Final Single Point Energy	-782.10038294	Eh
CPCM Dielectric	-0.14208263	Eh
Nuclear Repulsion	649.81294965	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF31_orca
B	-0.364141	-0.571797	-0.299485
F	-0.958424	-0.332016	-1.543624
F	1.017873	-0.812950	-0.520106
F	-0.530345	0.547218	0.519265
O	-0.949161	-1.725008	0.390947
H	-2.306187	-1.684645	0.665300
H	2.217402	0.400141	-0.546084
H	5.467321	0.921583	1.005943
H	1.383366	3.494834	0.637630
H	-3.451547	0.330853	-1.303303
O	2.860866	1.137934	-0.445627
H	2.408353	1.823602	0.187030
O	-3.364850	-1.649665	0.823290
H	-3.763432	-0.987066	0.123871
H	3.721130	0.761955	-0.000784
H	-3.526754	-1.287898	1.707992
O	1.669510	2.705748	1.119880
H	0.847272	2.225269	1.299714
O	4.952981	0.210082	0.588370
H	5.514270	-0.112579	-0.122652
O	-4.242811	-0.028327	-0.870749
H	-4.702883	-0.496254	-1.578139
H	-0.749169	-2.561185	-0.048240

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	F3	1.420138
B1	F4	1.396485
B1	F2	1.399482
B1	O5	1.465892
O5	H23	0.965440
H6	O13	1.070958
H7	O11	0.984112
H8	O19	0.972186
H9	O17	0.968039
H10	O21	0.970676
O11	H12	1.036901
O11	H15	1.038893
O13	H14	1.042637
O13	H16	0.969426
O17	H18	0.969162
O19	H20	0.961617
O21	H22	0.964895

Solvation input


CPCM Dielectric	-0.14195278Eh
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	-782.16317278	Eh
Nuclear Repulsion	647.98578791	Eh
Electronic Energy	-1430.14896070	Eh
One Electron Energy	-2362.11962201	Eh
Two Electron Energy	931.97066131	Eh
Potential Energy	-1559.35755226	Eh
Kinetic Energy	777.19437948	Eh
Virial Ratio	2.00639324

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.34678	-2.55424	0.79253
y	3.86087	-3.01624	0.84462
z	3.82335	-3.49659	0.32676
μ [Debye]			3.05890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16317278	Eh
Dispersion correction	-0.00740026	Eh
Final Single Point Energy	-782.10040313	Eh
CPCM Dielectric	-0.14195278	Eh
Nuclear Repulsion	647.98578791	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF31_orca
B	-0.364855	-0.576448	-0.310543
F	-0.960990	-0.346735	-1.554084
F	1.018147	-0.818449	-0.529556
F	-0.528638	0.547101	0.499926
O	-0.948230	-1.724450	0.389332
H	-2.305167	-1.684395	0.658250
H	2.214220	0.396629	-0.532990
H	5.465625	0.921010	1.007023
H	1.393364	3.500384	0.637911
H	-3.464010	0.323873	-1.302009
O	2.857311	1.135943	-0.436613
H	2.411534	1.819813	0.202072
O	-3.364019	-1.645148	0.819589
H	-3.763904	-0.976477	0.127195
H	3.723312	0.762272	-0.002664
H	-3.521592	-1.287703	1.706522
O	1.675362	2.714922	1.125597
H	0.853869	2.238759	1.305521
O	4.956240	0.211286	0.588828
H	5.519781	-0.106777	-0.124716
O	-4.252937	-0.025822	-0.870260
H	-4.713731	-0.506043	-1.568984
H	-0.750053	-2.563738	-0.044889

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	F3	1.420995
B1	F4	1.395008
B1	F2	1.398048
B1	O5	1.465626
O5	H23	0.965519
H6	O13	1.071792
H7	O11	0.984601
H8	O19	0.968539
H9	O17	0.966598
H10	O21	0.964935
O11	H12	1.036491
O11	H15	1.038219
O13	H14	1.042324
O13	H16	0.969147
O17	H18	0.966413
O19	H20	0.963269
O21	H22	0.964966

Solvation input


CPCM Dielectric	-0.14227531Eh
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	-782.16319849	Eh
Nuclear Repulsion	647.71816953	Eh
Electronic Energy	-1429.88136802	Eh
One Electron Energy	-2361.56092135	Eh
Two Electron Energy	931.67955334	Eh
Potential Energy	-1559.38020285	Eh
Kinetic Energy	777.21700437	Eh
Virial Ratio	2.00636398

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.35462	-2.55470	0.79991
y	3.90041	-3.05702	0.84340
z	3.93832	-3.57290	0.36542
μ [Debye]			3.09715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16319849	Eh
Dispersion correction	-0.00739247	Eh
Final Single Point Energy	-782.10055877	Eh
CPCM Dielectric	-0.14227531	Eh
Nuclear Repulsion	647.71816953	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF31_orca
B	-0.365808	-0.584203	-0.328575
F	-0.967895	-0.368592	-1.568788
F	1.017723	-0.829201	-0.550187
F	-0.520910	0.545682	0.470436
O	-0.946461	-1.723639	0.386435
H	-2.302617	-1.684937	0.650564
H	2.211281	0.391035	-0.516128
H	5.462464	0.922817	1.007890
H	1.411945	3.511196	0.637611
H	-3.491554	0.337139	-1.306608
O	2.855059	1.130492	-0.423314
H	2.414279	1.818592	0.214705
O	-3.361287	-1.642555	0.818262
H	-3.765741	-0.970753	0.132375
H	3.722495	0.758605	0.006476
H	-3.513115	-1.286140	1.706521
O	1.689279	2.730262	1.131197
H	0.866371	2.263502	1.324335
O	4.961448	0.211467	0.592502
H	5.526270	-0.097593	-0.126983
O	-4.270140	-0.029598	-0.868926
H	-4.728502	-0.525947	-1.558585
H	-0.753929	-2.567849	-0.040724

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	F3	1.422425
B1	F4	1.392521
B1	F2	1.395394
B1	O5	1.465166
O5	H23	0.965517
H6	O13	1.072707
H7	O11	0.984815
H8	O19	0.964149
H9	O17	0.964572
H10	O21	0.965535
O11	H12	1.036743
O11	H15	1.037046
O13	H14	1.041797
O13	H16	0.969065
O17	H18	0.965580
O19	H20	0.965505
O21	H22	0.965447

Solvation input


CPCM Dielectric	-0.14267162Eh
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	-782.16304363	Eh
Nuclear Repulsion	647.07152367	Eh
Electronic Energy	-1429.23456730	Eh
One Electron Energy	-2360.29653646	Eh
Two Electron Energy	931.06196916	Eh
Potential Energy	-1559.39760241	Eh
Kinetic Energy	777.23455878	Eh
Virial Ratio	2.00634105

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.34867	-2.56116	0.78751
y	3.99487	-3.10779	0.88708
z	4.12343	-3.69624	0.42719
μ [Debye]			3.20466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16304363	Eh
Dispersion correction	-0.00737195	Eh
Final Single Point Energy	-782.10063736	Eh
CPCM Dielectric	-0.14267162	Eh
Nuclear Repulsion	647.07152367	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF31_orca
B	-0.364463	-0.588339	-0.337186
F	-0.972083	-0.375843	-1.573543
F	1.018119	-0.837542	-0.565253
F	-0.509418	0.543663	0.458974
O	-0.945352	-1.723376	0.384058
H	-2.301441	-1.680207	0.649220
H	2.211265	0.390140	-0.511327
H	5.457190	0.927486	1.007196
H	1.424417	3.517808	0.635471
H	-3.503614	0.337572	-1.308718
O	2.854442	1.129256	-0.417479
H	2.415104	1.818607	0.221189
O	-3.360018	-1.643409	0.818551
H	-3.769149	-0.975519	0.132091
H	3.722453	0.756138	0.010910
H	-3.512591	-1.285436	1.706123
O	1.698714	2.738747	1.133671
H	0.874239	2.277477	1.335997
O	4.961026	0.211182	0.595999
H	5.526756	-0.095515	-0.124418
O	-4.278311	-0.030966	-0.867397
H	-4.737840	-0.532215	-1.552595
H	-0.758778	-2.569948	-0.041018

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	F3	1.423253
B1	F4	1.391514
B1	F2	1.393892
B1	O5	1.464901
O5	H23	0.965497
H6	O13	1.072666
H7	O11	0.984264
H8	O19	0.963511
H9	O17	0.964561
H10	O21	0.964749
O11	H12	1.037362
O11	H15	1.037390
O13	H14	1.041486
O13	H16	0.969127
O17	H18	0.966160
O19	H20	0.965978
O21	H22	0.965357

Solvation input


CPCM Dielectric	-0.14303851Eh
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	-782.16296727	Eh
Nuclear Repulsion	646.71188919	Eh
Electronic Energy	-1428.87485646	Eh
One Electron Energy	-2359.60155242	Eh
Two Electron Energy	930.72669596	Eh
Potential Energy	-1559.40360727	Eh
Kinetic Energy	777.24064000	Eh
Virial Ratio	2.00633308

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.32021	-2.55108	0.76913
y	4.04405	-3.13449	0.90955
z	4.20966	-3.75281	0.45685
μ [Debye]			3.24271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16296727	Eh
Dispersion correction	-0.00736142	Eh
Final Single Point Energy	-782.10065759	Eh
CPCM Dielectric	-0.14303851	Eh
Nuclear Repulsion	646.71188919	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF31_orca
B	-0.362659	-0.588930	-0.337228
F	-0.974034	-0.370799	-1.570077
F	1.018617	-0.841937	-0.571621
F	-0.499256	0.541137	0.463032
O	-0.946295	-1.723124	0.382291
H	-2.304047	-1.682205	0.649702
H	2.214033	0.393785	-0.517038
H	5.450714	0.929799	1.007656
H	1.434100	3.522148	0.637936
H	-3.505367	0.334771	-1.311986
O	2.856234	1.131990	-0.418689
H	2.413892	1.822731	0.218169
O	-3.362041	-1.645404	0.819817
H	-3.769291	-0.976064	0.135416
H	3.721597	0.755478	0.015004
H	-3.514649	-1.289113	1.708187
O	1.704746	2.740020	1.133242
H	0.878900	2.281582	1.333671
O	4.955888	0.210310	0.598652
H	5.522058	-0.097992	-0.120263
O	-4.280023	-0.032817	-0.868996
H	-4.739469	-0.535842	-1.552555
H	-0.762964	-2.569759	-0.043790

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	F3	1.423684
B1	F4	1.391448
B1	F2	1.393297
B1	O5	1.464491
O5	H23	0.965374
H6	O13	1.072215
H7	O11	0.983383
H8	O19	0.964262
H9	O17	0.964521
H10	O21	0.965118
O11	H12	1.038450
O11	H15	1.038607
O13	H14	1.040324
O13	H16	0.969244
O17	H18	0.965587
O19	H20	0.965628
O21	H22	0.965079

Solvation input


CPCM Dielectric	-0.14323423Eh
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	-782.16295617	Eh
Nuclear Repulsion	646.61655038	Eh
Electronic Energy	-1428.77950655	Eh
One Electron Energy	-2359.42459463	Eh
Two Electron Energy	930.64508808	Eh
Potential Energy	-1559.40514470	Eh
Kinetic Energy	777.24218854	Eh
Virial Ratio	2.00633106

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.29562	-2.53290	0.76272
y	4.05127	-3.13505	0.91622
z	4.20839	-3.74275	0.46565
μ [Debye]			3.25314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16295617	Eh
Dispersion correction	-0.00735863	Eh
Final Single Point Energy	-782.10067217	Eh
CPCM Dielectric	-0.14323423	Eh
Nuclear Repulsion	646.61655038	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF31_orca
B	-0.362659	-0.588930	-0.337228
F	-0.974034	-0.370799	-1.570077
F	1.018617	-0.841937	-0.571621
F	-0.499256	0.541137	0.463032
O	-0.946295	-1.723124	0.382291
H	-2.304047	-1.682205	0.649702
H	2.214033	0.393785	-0.517038
H	5.450714	0.929799	1.007656
H	1.434100	3.522148	0.637936
H	-3.505367	0.334771	-1.311986
O	2.856234	1.131990	-0.418689
H	2.413892	1.822731	0.218169
O	-3.362041	-1.645404	0.819817
H	-3.769291	-0.976064	0.135416
H	3.721597	0.755478	0.015004
H	-3.514649	-1.289113	1.708187
O	1.704746	2.740020	1.133242
H	0.878900	2.281582	1.333671
O	4.955888	0.210310	0.598652
H	5.522058	-0.097992	-0.120263
O	-4.280023	-0.032817	-0.868996
H	-4.739469	-0.535842	-1.552555
H	-0.762964	-2.569759	-0.043790

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	F3	1.423684
B1	F4	1.391448
B1	F2	1.393297
B1	O5	1.464491
O5	H23	0.965374
H6	O13	1.072215
H7	O11	0.983383
H8	O19	0.964262
H9	O17	0.964521
H10	O21	0.965118
O11	H12	1.038450
O11	H15	1.038607
O13	H14	1.040324
O13	H16	0.969244
O17	H18	0.965587
O19	H20	0.965628
O21	H22	0.965079

Solvation input


CPCM Dielectric	-0.14323478Eh
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	-782.16295786	Eh
Nuclear Repulsion	646.61655038	Eh
Electronic Energy	-1428.77950824	Eh
One Electron Energy	-2359.42486119	Eh
Two Electron Energy	930.64535295	Eh
Potential Energy	-1559.40526243	Eh
Kinetic Energy	777.24230458	Eh
Virial Ratio	2.00633091

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.29562	-2.53279	0.76283
y	4.05127	-3.13518	0.91609
z	4.20839	-3.74253	0.46586
μ [Debye]			3.25326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16295786	Eh
Dispersion correction	-0.00735863	Eh
Final Single Point Energy	-782.10067386	Eh
CPCM Dielectric	-0.14323478	Eh
Nuclear Repulsion	646.61655038	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/water CONF31_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498248
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