/6H2O/6Agua-BF3/basicity/water CONF127

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF127_orca
B	0.171701	-0.406787	-0.634593
F	-0.099257	-1.743144	-0.344171
F	0.157487	0.355460	0.528263
F	1.504238	-0.349078	-1.190675
O	-0.768166	0.167486	-1.577519
H	-2.027350	0.747343	-1.035446
H	2.878423	-2.796305	-0.172456
H	5.059355	-0.807718	1.691881
H	-1.785295	4.000924	-0.605289
H	-2.642444	-0.405288	1.855031
O	3.317099	-1.942369	-0.308800
H	2.619820	-1.318702	-0.652766
O	-2.848951	1.209882	-0.618195
H	-2.534081	2.129733	-0.297651
H	3.701631	-1.579017	0.674715
H	-3.120854	0.667462	0.204554
O	-2.008890	3.480153	0.175782
H	-1.159193	3.303422	0.597912
O	4.153051	-1.128399	1.808082
H	4.221908	-1.858723	2.442310
O	-3.479928	-0.162895	1.440991
H	-3.905063	0.423279	2.078228
H	-0.930588	-0.391047	-2.345998

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	O5	1.449913
B1	F3	1.390488
B1	F4	1.445065
B1	F2	1.394135
O5	H23	0.963795
H6	O13	1.031052
H7	O11	0.969656
H8	O19	0.968362
H9	O17	0.965023
H10	O21	0.965175
O11	H12	0.996730
O11	H15	1.116777
O13	H14	1.023727
O13	H16	1.022285
H15	O19	1.300522
O17	H18	0.965097
O19	H20	0.969721
O21	H22	0.964578

Solvation input


CPCM Dielectric	-0.15554899Eh
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	-782.15840361	Eh
Nuclear Repulsion	646.17720382	Eh
Electronic Energy	-1428.33560743	Eh
One Electron Energy	-2359.13566744	Eh
Two Electron Energy	930.80006000	Eh
Potential Energy	-1559.39891606	Eh
Kinetic Energy	777.24051244	Eh
Virial Ratio	2.00632737

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.53297	4.47959	2.94662
y	4.38427	-4.71771	-0.33344
z	5.92255	-3.47508	2.44747
μ [Debye]			9.77316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.15840361	Eh
Dispersion correction	-0.00728106	Eh
Final Single Point Energy	-782.09781451	Eh
CPCM Dielectric	-0.15554899	Eh
Nuclear Repulsion	646.17720382	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF127_orca
B	0.171993	-0.407482	-0.635014
F	-0.097670	-1.744765	-0.347645
F	0.159211	0.353343	0.528948
F	1.502719	-0.348702	-1.193201
O	-0.768510	0.166820	-1.576690
H	-2.026796	0.748236	-1.035394
H	2.884022	-2.798467	-0.172769
H	5.061012	-0.812776	1.691158
H	-1.783820	4.001065	-0.602939
H	-2.641623	-0.405965	1.852623
O	3.318036	-1.941429	-0.307786
H	2.619699	-1.321624	-0.657108
O	-2.849077	1.210080	-0.618618
H	-2.534853	2.129665	-0.297095
H	3.693365	-1.573513	0.675543
H	-3.121271	0.667110	0.203972
O	-2.008332	3.479216	0.176808
H	-1.159419	3.300211	0.599215
O	4.152932	-1.124966	1.809699
H	4.214821	-1.853025	2.444227
O	-3.479452	-0.161630	1.441188
H	-3.900403	0.426468	2.079414
H	-0.931874	-0.392204	-2.344328

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	O5	1.449525
B1	F3	1.390621
B1	F4	1.444250
B1	F2	1.394139
O5	H23	0.963568
H6	O13	1.031091
H7	O11	0.970109
H8	O19	0.967535
H9	O17	0.964747
H10	O21	0.964850
O11	H12	0.996925
O11	H15	1.114975
O13	H14	1.023597
O13	H16	1.022526
H15	O19	1.303344
O17	H18	0.964948
O19	H20	0.967743
O21	H22	0.964568

Solvation input


CPCM Dielectric	-0.15554192Eh
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	-782.15843549	Eh
Nuclear Repulsion	646.20761977	Eh
Electronic Energy	-1428.36605526	Eh
One Electron Energy	-2359.18231343	Eh
Two Electron Energy	930.81625817	Eh
Potential Energy	-1559.40757389	Eh
Kinetic Energy	777.24913840	Eh
Virial Ratio	2.00631625

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.54079	4.47985	2.93905
y	4.38800	-4.72950	-0.34151
z	5.93103	-3.49005	2.44098
μ [Debye]			9.74972

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.15843549	Eh
Dispersion correction	-0.00728223	Eh
Final Single Point Energy	-782.09784101	Eh
CPCM Dielectric	-0.15554192	Eh
Nuclear Repulsion	646.20761977	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF127_orca
B	0.172094	-0.409428	-0.636852
F	-0.096043	-1.747993	-0.353514
F	0.160778	0.348908	0.528999
F	1.500442	-0.348798	-1.197177
O	-0.769861	0.165378	-1.576015
H	-2.026238	0.748952	-1.035083
H	2.889438	-2.801906	-0.172007
H	5.058159	-0.812866	1.696904
H	-1.780839	4.001538	-0.597894
H	-2.638873	-0.405640	1.849340
O	3.318860	-1.942452	-0.309920
H	2.617806	-1.323146	-0.654534
O	-2.849342	1.210592	-0.619415
H	-2.535706	2.130217	-0.298034
H	3.700201	-1.573151	0.666259
H	-3.121266	0.668316	0.204155
O	-2.006847	3.477429	0.179508
H	-1.159171	3.294622	0.602390
O	4.148466	-1.119329	1.809370
H	4.198771	-1.842437	2.447327
O	-3.477407	-0.159297	1.441382
H	-3.893265	0.430820	2.081140
H	-0.935323	-0.394686	-2.342093

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	O5	1.449037
B1	F3	1.390831
B1	F4	1.442965
B1	F2	1.394250
O5	H23	0.963289
H6	O13	1.031209
H7	O11	0.970610
H8	O19	0.966493
H9	O17	0.964429
H10	O21	0.964497
O11	H12	0.996883
O11	H15	1.111184
O13	H14	1.023408
O13	H16	1.022875
H15	O19	1.309045
O17	H18	0.964781
O19	H20	0.965611
O21	H22	0.964607

Solvation input


CPCM Dielectric	-0.15562466Eh
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	-782.15848169	Eh
Nuclear Repulsion	646.30018493	Eh
Electronic Energy	-1428.45866662	Eh
One Electron Energy	-2359.35171696	Eh
Two Electron Energy	930.89305034	Eh
Potential Energy	-1559.41665017	Eh
Kinetic Energy	777.25816849	Eh
Virial Ratio	2.00630461

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.54055	4.47960	2.93905
y	4.40655	-4.75157	-0.34502
z	5.96152	-3.51418	2.44734
μ [Debye]			9.76082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.15848169	Eh
Dispersion correction	-0.00728412	Eh
Final Single Point Energy	-782.09786384	Eh
CPCM Dielectric	-0.15562466	Eh
Nuclear Repulsion	646.30018493	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF127_orca
B	0.172340	-0.411909	-0.638731
F	-0.095590	-1.751046	-0.356973
F	0.160374	0.344286	0.528618
F	1.500415	-0.349568	-1.198382
O	-0.770944	0.164060	-1.575987
H	-2.026003	0.749036	-1.035184
H	2.894937	-2.803958	-0.173927
H	5.056091	-0.812122	1.698214
H	-1.778120	4.001554	-0.594084
H	-2.635685	-0.404413	1.847821
O	3.320706	-1.942570	-0.310682
H	2.619360	-1.326208	-0.659175
O	-2.849260	1.211174	-0.619952
H	-2.535191	2.130411	-0.298019
H	3.693669	-1.570944	0.664185
H	-3.121087	0.669063	0.203944
O	-2.005157	3.476373	0.182346
H	-1.158101	3.291691	0.605695
O	4.144574	-1.113522	1.810778
H	4.189535	-1.835150	2.451465
O	-3.474962	-0.157418	1.441543
H	-3.888762	0.433343	2.082092
H	-0.938202	-0.396537	-2.341339

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	O5	1.449129
B1	F3	1.390927
B1	F4	1.442525
B1	F2	1.394440
O5	H23	0.963332
H6	O13	1.031378
H7	O11	0.970552
H8	O19	0.966631
H9	O17	0.964471
H10	O21	0.964601
O11	H12	0.996612
O11	H15	1.107959
O13	H14	1.023365
O13	H16	1.023024
H15	O19	1.314240
O17	H18	0.964798
O19	H20	0.966048
O21	H22	0.964641

Solvation input


CPCM Dielectric	-0.15561511Eh
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	-782.15851164	Eh
Nuclear Repulsion	646.32745850	Eh
Electronic Energy	-1428.48597014	Eh
One Electron Energy	-2359.39701631	Eh
Two Electron Energy	930.91104617	Eh
Potential Energy	-1559.41365009	Eh
Kinetic Energy	777.25513845	Eh
Virial Ratio	2.00630858

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.54287	4.47644	2.93357
y	4.42558	-4.77603	-0.35044
z	5.97432	-3.53683	2.43749
μ [Debye]			9.73545

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.15851164	Eh
Dispersion correction	-0.0072851	Eh
Final Single Point Energy	-782.09789007	Eh
CPCM Dielectric	-0.15561511	Eh
Nuclear Repulsion	646.3274585	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF127_orca
B	0.172144	-0.422992	-0.645024
F	-0.094221	-1.764708	-0.371043
F	0.160531	0.324742	0.528350
F	1.498205	-0.354737	-1.205208
O	-0.775305	0.157749	-1.575910
H	-2.024940	0.749525	-1.035915
H	2.915483	-2.810227	-0.181645
H	5.049596	-0.811332	1.709827
H	-1.765400	4.002448	-0.578348
H	-2.624747	-0.403369	1.838927
O	3.327950	-1.942138	-0.317109
H	2.622426	-1.334992	-0.671656
O	-2.848628	1.213543	-0.622051
H	-2.532678	2.130784	-0.296683
H	3.679730	-1.565066	0.649673
H	-3.120741	0.670920	0.202183
O	-1.998070	3.472538	0.193403
H	-1.153895	3.279355	0.618958
O	4.128473	-1.088468	1.813143
H	4.143881	-1.801071	2.468327
O	-3.467342	-0.149230	1.442909
H	-3.867014	0.446776	2.087969
H	-0.950048	-0.404500	-2.338698

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	O5	1.449644
B1	F3	1.391419
B1	F4	1.441146
B1	F2	1.395069
O5	H23	0.963589
H6	O13	1.032016
H7	O11	0.970597
H8	O19	0.967443
H9	O17	0.964645
H10	O21	0.965082
O11	H12	0.996039
O11	H15	1.095719
O13	H14	1.023240
O13	H16	1.023644
H15	O19	1.334983
O17	H18	0.964908
O19	H20	0.968146
O21	H22	0.964916

Solvation input


CPCM Dielectric	-0.15566177Eh
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	-782.15856952	Eh
Nuclear Repulsion	646.38824679	Eh
Electronic Energy	-1428.54681631	Eh
One Electron Energy	-2359.48457230	Eh
Two Electron Energy	930.93775598	Eh
Potential Energy	-1559.40442539	Eh
Kinetic Energy	777.24585586	Eh
Virial Ratio	2.00632067

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.54368	4.45799	2.91430
y	4.51225	-4.88092	-0.36867
z	6.03588	-3.61999	2.41588
μ [Debye]			9.66738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.15856952	Eh
Dispersion correction	-0.00728848	Eh
Final Single Point Energy	-782.09792949	Eh
CPCM Dielectric	-0.15566177	Eh
Nuclear Repulsion	646.38824679	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF127_orca
B	0.170970	-0.428047	-0.645901
F	-0.095344	-1.770222	-0.374478
F	0.159498	0.317333	0.528978
F	1.497235	-0.358454	-1.206474
O	-0.776289	0.154629	-1.576253
H	-2.024526	0.748476	-1.035623
H	2.921458	-2.810217	-0.186170
H	5.044579	-0.809426	1.714264
H	-1.759698	4.003048	-0.573936
H	-2.622437	-0.404109	1.836349
O	3.330568	-1.940260	-0.319883
H	2.622834	-1.335889	-0.675693
O	-2.847514	1.214437	-0.622222
H	-2.530226	2.131630	-0.298178
H	3.676691	-1.563708	0.646307
H	-3.119411	0.673550	0.203245
O	-1.995151	3.472077	0.196290
H	-1.152053	3.277068	0.623173
O	4.121614	-1.080696	1.814450
H	4.132792	-1.791047	2.471540
O	-3.465727	-0.147307	1.443562
H	-3.861207	0.449724	2.090122
H	-0.953120	-0.407056	-2.339056

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	O5	1.449954
B1	F3	1.391425
B1	F4	1.441549
B1	F2	1.395001
O5	H23	0.963653
H6	O13	1.032148
H7	O11	0.970606
H8	O19	0.967207
H9	O17	0.964685
H10	O21	0.965074
O11	H12	0.996370
O11	H15	1.093213
O13	H14	1.023191
O13	H16	1.023661
O17	H18	0.964921
O19	H20	0.967725
O21	H22	0.964827

Solvation input


CPCM Dielectric	-0.15575347Eh
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	-782.15858389	Eh
Nuclear Repulsion	646.41186053	Eh
Electronic Energy	-1428.57044442	Eh
One Electron Energy	-2359.52165230	Eh
Two Electron Energy	930.95120788	Eh
Potential Energy	-1559.40480041	Eh
Kinetic Energy	777.24621652	Eh
Virial Ratio	2.00632022

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.53309	4.44761	2.91452
y	4.55430	-4.91838	-0.36409
z	6.04644	-3.63535	2.41109
μ [Debye]			9.65895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.15858389	Eh
Dispersion correction	-0.00728903	Eh
Final Single Point Energy	-782.09795177	Eh
CPCM Dielectric	-0.15575347	Eh
Nuclear Repulsion	646.41186053	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF127_orca
B	0.167536	-0.434099	-0.643575
F	-0.100089	-1.774894	-0.370677
F	0.156907	0.313203	0.529477
F	1.496144	-0.366655	-1.205263
O	-0.775892	0.149457	-1.578060
H	-2.023553	0.747564	-1.036561
H	2.919553	-2.803907	-0.193050
H	5.032060	-0.799460	1.719016
H	-1.754499	4.003074	-0.574021
H	-2.622914	-0.403474	1.838939
O	3.331779	-1.935369	-0.323649
H	2.621747	-1.330184	-0.676981
O	-2.843816	1.215944	-0.620751
H	-2.523698	2.132159	-0.296634
H	3.678817	-1.565540	0.647239
H	-3.116093	0.674970	0.203927
O	-1.990771	3.474140	0.197312
H	-1.147044	3.282525	0.624233
O	4.112876	-1.079099	1.816511
H	4.139667	-1.791828	2.466768
O	-3.465341	-0.149119	1.444022
H	-3.864929	0.445987	2.088780
H	-0.952849	-0.409864	-2.342570

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	O5	1.450468
B1	F3	1.390908
B1	F4	1.444036
B1	F2	1.394212
O5	H23	0.963654
H6	O13	1.032041
H7	O11	0.970229
H8	O19	0.965713
H9	O17	0.964650
H10	O21	0.964541
O11	H12	0.997616
O11	H15	1.095369
O13	H14	1.023219
O13	H16	1.023172
H15	O19	1.338742
O17	H18	0.964807
O19	H20	0.965160
O21	H22	0.964124

Solvation input


CPCM Dielectric	-0.15563789Eh
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	-782.15853699	Eh
Nuclear Repulsion	646.48966817	Eh
Electronic Energy	-1428.64820516	Eh
One Electron Energy	-2359.66360668	Eh
Two Electron Energy	931.01540152	Eh
Potential Energy	-1559.41249513	Eh
Kinetic Energy	777.25395814	Eh
Virial Ratio	2.00631014

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.50456	4.41842	2.91385
y	4.60919	-4.94432	-0.33513
z	6.02714	-3.62477	2.40237
μ [Debye]			9.63681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.15853699	Eh
Dispersion correction	-0.00728859	Eh
Final Single Point Energy	-782.09794646	Eh
CPCM Dielectric	-0.15563789	Eh
Nuclear Repulsion	646.48966817	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF127_orca
B	0.167751	-0.435937	-0.645231
F	-0.098898	-1.777197	-0.373465
F	0.157556	0.310321	0.528488
F	1.495559	-0.367384	-1.207434
O	-0.776979	0.147752	-1.577730
H	-2.022841	0.749086	-1.037030
H	2.922750	-2.804792	-0.193120
H	5.033826	-0.802121	1.720487
H	-1.752718	4.003097	-0.571421
H	-2.621072	-0.403223	1.837834
O	3.332203	-1.934721	-0.324714
H	2.621084	-1.330802	-0.678043
O	-2.843370	1.216660	-0.620862
H	-2.523349	2.131548	-0.293072
H	3.676936	-1.562123	0.643409
H	-3.116796	0.673039	0.201835
O	-1.988611	3.473284	0.199380
H	-1.144989	3.280216	0.625925
O	4.111328	-1.074685	1.815600
H	4.126810	-1.784708	2.471490
O	-3.463959	-0.148018	1.444128
H	-3.861529	0.448337	2.089482
H	-0.955018	-0.412113	-2.341482

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	O5	1.450090
B1	F3	1.390907
B1	F4	1.443553
B1	F2	1.394251
O5	H23	0.963568
H6	O13	1.032032
H7	O11	0.970563
H8	O19	0.966613
H9	O17	0.964615
H10	O21	0.964672
O11	H12	0.997622
O11	H15	1.093130
O13	H14	1.023171
O13	H16	1.023287
O17	H18	0.964839
O19	H20	0.966729
O21	H22	0.964460

Solvation input


CPCM Dielectric	-0.15556249Eh
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	-782.15858395	Eh
Nuclear Repulsion	646.54270567	Eh
Electronic Energy	-1428.70128962	Eh
One Electron Energy	-2359.76704826	Eh
Two Electron Energy	931.06575864	Eh
Potential Energy	-1559.40697301	Eh
Kinetic Energy	777.24838905	Eh
Virial Ratio	2.00631741

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.51138	4.41512	2.90374
y	4.62229	-4.96008	-0.33779
z	6.04646	-3.64099	2.40547
μ [Debye]			9.62269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.15858395	Eh
Dispersion correction	-0.00728984	Eh
Final Single Point Energy	-782.0979635	Eh
CPCM Dielectric	-0.15556249	Eh
Nuclear Repulsion	646.54270567	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF127_orca
B	0.167751	-0.435937	-0.645231
F	-0.098898	-1.777197	-0.373465
F	0.157556	0.310321	0.528488
F	1.495559	-0.367384	-1.207434
O	-0.776979	0.147752	-1.577730
H	-2.022841	0.749086	-1.037030
H	2.922750	-2.804792	-0.193120
H	5.033826	-0.802121	1.720487
H	-1.752718	4.003097	-0.571421
H	-2.621072	-0.403223	1.837834
O	3.332203	-1.934721	-0.324714
H	2.621084	-1.330802	-0.678043
O	-2.843370	1.216660	-0.620862
H	-2.523349	2.131548	-0.293072
H	3.676936	-1.562123	0.643409
H	-3.116796	0.673039	0.201835
O	-1.988611	3.473284	0.199380
H	-1.144989	3.280216	0.625925
O	4.111328	-1.074685	1.815600
H	4.126810	-1.784708	2.471490
O	-3.463959	-0.148018	1.444128
H	-3.861529	0.448337	2.089482
H	-0.955018	-0.412113	-2.341482

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	O5	1.450090
B1	F3	1.390907
B1	F4	1.443553
B1	F2	1.394251
O5	H23	0.963568
H6	O13	1.032032
H7	O11	0.970563
H8	O19	0.966613
H9	O17	0.964615
H10	O21	0.964672
O11	H12	0.997622
O11	H15	1.093130
O13	H14	1.023171
O13	H16	1.023287
O17	H18	0.964839
O19	H20	0.966729
O21	H22	0.964460

Solvation input


CPCM Dielectric	-0.15556217Eh
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	-782.15860654	Eh
Nuclear Repulsion	646.54270567	Eh
Electronic Energy	-1428.70131221	Eh
One Electron Energy	-2359.76794580	Eh
Two Electron Energy	931.06663359	Eh
Potential Energy	-1559.40831193	Eh
Kinetic Energy	777.24970539	Eh
Virial Ratio	2.00631573

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.51138	4.41501	2.90363
y	4.62229	-4.96023	-0.33794
z	6.04646	-3.64137	2.40508
μ [Debye]			9.62187

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.15860654	Eh
Dispersion correction	-0.00728984	Eh
Final Single Point Energy	-782.09798609	Eh
CPCM Dielectric	-0.15556217	Eh
Nuclear Repulsion	646.54270567	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/water CONF127_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498212
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