/9H2O/9Agua-BF3/water CONF17

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF17_orca
B	0.001986	-1.674052	0.193070
F	1.295099	-2.176295	0.329389
F	-0.899654	-2.727799	0.060271
F	-0.340676	-0.897511	1.297711
O	-0.085736	-0.821262	-1.034293
H	-0.257539	0.214415	-0.906338
H	0.625423	-0.957542	-1.771731
H	-3.372637	-0.982491	-1.131414
H	2.909388	1.138936	-1.230300
H	0.178576	2.140732	2.037554
O	1.639264	-1.008732	-2.851352
H	2.132341	-0.164860	-2.680887
O	-0.509455	1.598971	-0.776598
H	-1.407993	1.652560	-0.372412
H	2.255498	-1.717319	-2.637535
H	0.089285	1.930888	-0.073116
O	2.793092	1.305836	-2.195057
H	2.050461	1.913107	-2.236805
O	-3.628834	-0.981880	-0.202337
H	-3.020752	-1.609186	0.202626
O	0.937714	2.342933	1.442773
H	1.112975	3.283224	1.547379
O	-1.311254	1.751710	2.874730
H	-1.178325	0.836838	3.156773
H	-1.927802	1.677200	2.117765
O	-2.849416	1.493417	0.565791
H	-3.169584	0.591811	0.327877
H	-3.575389	2.093969	0.364451
O	3.021265	0.750233	0.466113
H	2.307403	1.268142	0.876109
H	2.719487	-0.161077	0.526555

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	F2	1.393905
B1	F3	1.393188
B1	F4	1.393077
B1	O5	1.497119
O5	H6	1.057599
O5	H7	1.033506
H8	O19	0.963754
H9	O17	0.985970
H10	O21	0.985363
O11	H12	0.992121
O11	H15	0.963098
O13	H14	0.986716
O13	H16	0.981603
O17	H18	0.960220
O19	H20	0.962949
O21	H22	0.962188
O23	H24	0.966545
O23	H25	0.979122
O26	H27	0.985903
O26	H28	0.963451
O29	H31	0.961878
O29	H30	0.972587

Solvation input


CPCM Dielectric	-0.07940544Eh
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	-1010.60071399	Eh
Nuclear Repulsion	1083.46507285	Eh
Electronic Energy	-2094.06578684	Eh
One Electron Energy	-3559.19608250	Eh
Two Electron Energy	1465.13029566	Eh
Potential Energy	-2014.92014921	Eh
Kinetic Energy	1004.31943522	Eh
Virial Ratio	2.00625426

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.46491	-0.26519	-1.73010
y	19.78603	-17.41637	2.36967
z	-3.78805	3.45687	-0.33118
μ [Debye]			7.50508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60071399	Eh
Dispersion correction	-0.01334025	Eh
Final Single Point Energy	-1010.51128235	Eh
CPCM Dielectric	-0.07940544	Eh
Nuclear Repulsion	1083.46507285	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF17_orca
B	0.010623	-1.670598	0.190190
F	1.308901	-2.161715	0.321540
F	-0.880959	-2.735271	0.064567
F	-0.329922	-0.895814	1.295004
O	-0.088436	-0.820523	-1.037643
H	-0.256644	0.216123	-0.908943
H	0.620630	-0.955585	-1.777213
H	-3.379061	-0.976596	-1.129917
H	2.901839	1.129281	-1.221528
H	0.176673	2.136761	2.036935
O	1.641510	-1.008834	-2.851685
H	2.131542	-0.162605	-2.679288
O	-0.514019	1.601785	-0.781456
H	-1.411954	1.650205	-0.375158
H	2.259811	-1.714238	-2.630584
H	0.084969	1.933221	-0.076543
O	2.797328	1.301735	-2.185631
H	2.053314	1.910834	-2.235449
O	-3.634437	-0.979584	-0.200923
H	-3.024261	-1.606610	0.201954
O	0.933324	2.338681	1.438438
H	1.106770	3.279990	1.539201
O	-1.304998	1.752203	2.873777
H	-1.175653	0.840639	3.155870
H	-1.922904	1.680075	2.119472
O	-2.852467	1.494579	0.569913
H	-3.174712	0.593037	0.333961
H	-3.574245	2.097488	0.364032
O	3.018800	0.742458	0.473728
H	2.301529	1.262256	0.880217
H	2.711384	-0.168385	0.519971

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	F2	1.394265
B1	F3	1.394356
B1	F4	1.391717
B1	O5	1.496668
O5	H6	1.058061
O5	H7	1.033431
H8	O19	0.963460
H9	O17	0.984966
H10	O21	0.985642
O11	H12	0.992953
O11	H15	0.963731
O13	H14	0.986767
O13	H16	0.982618
O17	H18	0.962829
O19	H20	0.963217
O21	H22	0.962444
O23	H24	0.962941
O23	H25	0.977746
O26	H27	0.986049
O26	H28	0.962730
O29	H31	0.962433
O29	H30	0.974629

Solvation input


CPCM Dielectric	-0.07978793Eh
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	-1010.60102264	Eh
Nuclear Repulsion	1083.72632826	Eh
Electronic Energy	-2094.32735090	Eh
One Electron Energy	-3559.68624721	Eh
Two Electron Energy	1465.35889631	Eh
Potential Energy	-2014.91872438	Eh
Kinetic Energy	1004.31770173	Eh
Virial Ratio	2.00625631

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.59264	-0.18888	-1.78152
y	19.76828	-17.38609	2.38219
z	-3.77896	3.44120	-0.33775
μ [Debye]			7.60958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60102264	Eh
Dispersion correction	-0.01335209	Eh
Final Single Point Energy	-1010.51151303	Eh
CPCM Dielectric	-0.07978793	Eh
Nuclear Repulsion	1083.72632826	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF17_orca
B	0.030192	-1.661998	0.185680
F	1.341368	-2.124288	0.313137
F	-0.835283	-2.751320	0.068820
F	-0.319776	-0.892449	1.288265
O	-0.094903	-0.820379	-1.045233
H	-0.263377	0.216537	-0.915862
H	0.616163	-0.949674	-1.783768
H	-3.392801	-0.964519	-1.126830
H	2.896754	1.115950	-1.205254
H	0.172137	2.127353	2.029343
O	1.644264	-1.005663	-2.853980
H	2.135612	-0.161134	-2.671376
O	-0.523348	1.605340	-0.791839
H	-1.419648	1.648470	-0.381535
H	2.260232	-1.710593	-2.622174
H	0.076591	1.934013	-0.084525
O	2.800760	1.294602	-2.168468
H	2.057967	1.907587	-2.225212
O	-3.646340	-0.973752	-0.197607
H	-3.034217	-1.601745	0.201084
O	0.925848	2.328607	1.424903
H	1.096767	3.271222	1.519849
O	-1.290528	1.753726	2.872206
H	-1.166700	0.845589	3.157896
H	-1.913938	1.684480	2.124128
O	-2.857717	1.496964	0.577767
H	-3.183503	0.596373	0.343211
H	-3.572524	2.104711	0.364567
O	3.010437	0.724422	0.486405
H	2.293118	1.250556	0.889822
H	2.690777	-0.183854	0.513460

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	F2	1.396116
B1	F3	1.396183
B1	F4	1.389380
B1	O5	1.496368
O5	H6	1.058449
O5	H7	1.033328
H8	O19	0.963236
H9	O17	0.984334
H10	O21	0.986880
O11	H12	0.993980
O11	H15	0.964405
O13	H14	0.986693
O13	H16	0.983995
O17	H18	0.964734
O19	H20	0.963340
O21	H22	0.962679
O23	H24	0.960034
O23	H25	0.976246
O26	H27	0.986011
O26	H28	0.962164
O29	H31	0.963265
O29	H30	0.976785

Solvation input


CPCM Dielectric	-0.08025294Eh
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	-1010.60143184	Eh
Nuclear Repulsion	1084.53118331	Eh
Electronic Energy	-2095.13261516	Eh
One Electron Energy	-3561.25655102	Eh
Two Electron Energy	1466.12393587	Eh
Potential Energy	-2014.91462230	Eh
Kinetic Energy	1004.31319046	Eh
Virial Ratio	2.00626124

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.84402	-0.02410	-1.86812
y	19.71024	-17.31208	2.39816
z	-3.74703	3.42301	-0.32401
μ [Debye]			7.77059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60143184	Eh
Dispersion correction	-0.01337995	Eh
Final Single Point Energy	-1010.51166614	Eh
CPCM Dielectric	-0.08025294	Eh
Nuclear Repulsion	1084.53118331	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF17_orca
B	0.060660	-1.648263	0.181738
F	1.391751	-2.064821	0.301567
F	-0.766077	-2.771982	0.083338
F	-0.302915	-0.882022	1.279296
O	-0.106308	-0.822856	-1.056717
H	-0.275158	0.214200	-0.929530
H	0.603690	-0.946534	-1.797309
H	-3.412794	-0.947796	-1.124499
H	2.894532	1.099746	-1.181223
H	0.165996	2.115703	2.015002
O	1.647121	-1.000236	-2.856523
H	2.137424	-0.155312	-2.666125
O	-0.538680	1.605997	-0.805464
H	-1.432135	1.647058	-0.389549
H	2.261588	-1.702847	-2.612195
H	0.064030	1.930841	-0.097047
O	2.805089	1.285190	-2.143878
H	2.065677	1.902342	-2.204514
O	-3.662110	-0.963907	-0.194296
H	-3.047561	-1.593239	0.198340
O	0.916164	2.313931	1.401966
H	1.088530	3.256844	1.491628
O	-1.271252	1.754788	2.869612
H	-1.152800	0.848785	3.162681
H	-1.904154	1.686662	2.130284
O	-2.866530	1.502292	0.588035
H	-3.199138	0.604856	0.351783
H	-3.572799	2.117674	0.369153
O	2.997340	0.696910	0.504827
H	2.278566	1.229323	0.900257
H	2.666730	-0.208073	0.516291

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	F2	1.399887
B1	F3	1.398542
B1	F4	1.387064
B1	O5	1.497647
O5	H6	1.058382
O5	H7	1.033378
H8	O19	0.963170
H9	O17	0.984426
H10	O21	0.988868
O11	H12	0.995261
O11	H15	0.964846
O13	H14	0.986374
O13	H16	0.985209
O17	H18	0.965030
O19	H20	0.963272
O21	H22	0.962722
O23	H24	0.959563
O23	H25	0.975609
O26	H27	0.985817
O26	H28	0.961988
O29	H31	0.963550
O29	H30	0.977990

Solvation input


CPCM Dielectric	-0.08049876Eh
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	-1010.60201793	Eh
Nuclear Repulsion	1085.84864802	Eh
Electronic Energy	-2096.45066596	Eh
One Electron Energy	-3563.87096967	Eh
Two Electron Energy	1467.42030371	Eh
Potential Energy	-2014.89649509	Eh
Kinetic Energy	1004.29447716	Eh
Virial Ratio	2.00628057

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.22559	0.23418	-1.99141
y	19.59268	-17.18876	2.40392
z	-3.72660	3.41802	-0.30858
μ [Debye]			7.97322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60201793	Eh
Dispersion correction	-0.01341797	Eh
Final Single Point Energy	-1010.51176775	Eh
CPCM Dielectric	-0.08049876	Eh
Nuclear Repulsion	1085.84864802	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF17_orca
B	0.153157	-1.596840	0.171952
F	1.552633	-1.846946	0.269529
F	-0.538308	-2.833126	0.137068
F	-0.263556	-0.838216	1.249845
O	-0.147740	-0.832434	-1.095504
H	-0.325570	0.203454	-0.977324
H	0.566878	-0.935104	-1.836519
H	-3.471354	-0.897464	-1.118841
H	2.890069	1.046426	-1.102541
H	0.153118	2.078506	1.966094
O	1.648972	-0.976584	-2.868621
H	2.143827	-0.139293	-2.638511
O	-0.589482	1.603154	-0.850731
H	-1.472540	1.641255	-0.415082
H	2.248546	-1.683319	-2.596892
H	0.025494	1.913286	-0.141721
O	2.820786	1.258608	-2.063335
H	2.094002	1.889878	-2.128539
O	-3.703847	-0.936225	-0.184488
H	-3.077288	-1.567157	0.186669
O	0.889280	2.266542	1.323347
H	1.071341	3.209010	1.399398
O	-1.212789	1.756265	2.859324
H	-1.111897	0.856257	3.179702
H	-1.879480	1.688228	2.149665
O	-2.892939	1.519095	0.620474
H	-3.243071	0.630271	0.378371
H	-3.576345	2.154509	0.384786
O	2.960125	0.600449	0.567500
H	2.243037	1.162044	0.932999
H	2.579625	-0.288989	0.528927

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	F2	1.424994
B1	F3	1.416949
B1	F4	1.382394
B1	O5	1.510397
O5	H6	1.057664
O5	H7	1.034564
H8	O19	0.963624
H9	O17	0.986380
H10	O21	0.995196
O11	H12	0.999444
O11	H15	0.965816
O13	H16	0.988470
O13	H14	0.985410
O17	H18	0.964867
O19	H20	0.963540
O21	H22	0.962900
O23	H24	0.960643
O23	H25	0.976075
O26	H27	0.985502
O26	H28	0.962467
O29	H30	0.981424
O29	H31	0.968178

Solvation input


CPCM Dielectric	-0.08161363Eh
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	-1010.60253662	Eh
Nuclear Repulsion	1090.11281471	Eh
Electronic Energy	-2100.71535133	Eh
One Electron Energy	-3572.31798144	Eh
Two Electron Energy	1471.60263011	Eh
Potential Energy	-2014.79108211	Eh
Kinetic Energy	1004.18854549	Eh
Virial Ratio	2.00638724

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.41734	1.01665	-2.40069
y	19.09485	-16.73641	2.35845
z	-3.68241	3.41664	-0.26577
μ [Debye]			8.58068

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60253662	Eh
Dispersion correction	-0.01355612	Eh
Final Single Point Energy	-1010.50990649	Eh
CPCM Dielectric	-0.08161363	Eh
Nuclear Repulsion	1090.11281471	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF17_orca
B	0.079679	-1.638470	0.179839
F	1.421927	-2.023572	0.292949
F	-0.720057	-2.779102	0.091569
F	-0.294046	-0.875071	1.274707
O	-0.113037	-0.826445	-1.063859
H	-0.285487	0.209896	-0.939558
H	0.597525	-0.946286	-1.804930
H	-3.424267	-0.938799	-1.122893
H	2.897469	1.089969	-1.163394
H	0.164025	2.110380	2.001007
O	1.646024	-0.993255	-2.859947
H	2.138170	-0.151420	-2.659436
O	-0.550626	1.601803	-0.814891
H	-1.441802	1.644483	-0.395287
H	2.255501	-1.699161	-2.614801
H	0.054904	1.925265	-0.108105
O	2.807793	1.280681	-2.125710
H	2.072221	1.900628	-2.182024
O	-3.670280	-0.957747	-0.191855
H	-3.053543	-1.586649	0.197526
O	0.911153	2.305451	1.381519
H	1.088283	3.247455	1.469643
O	-1.260504	1.755855	2.866955
H	-1.143512	0.850154	3.167361
H	-1.901502	1.685164	2.134169
O	-2.872270	1.506582	0.594685
H	-3.207806	0.611017	0.356447
H	-3.575749	2.124820	0.374581
O	2.991164	0.677799	0.519638
H	2.273521	1.216778	0.906440
H	2.649619	-0.222917	0.524573

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	F2	1.400974
B1	F3	1.395855
B1	F4	1.386068
B1	O5	1.497768
O5	H6	1.057919
O5	H7	1.033657
H8	O19	0.963179
H9	O17	0.985122
H10	O21	0.989959
O11	H12	0.995539
O11	H15	0.964294
O13	H16	0.985312
O13	H14	0.985943
O17	H18	0.963624
O19	H20	0.963068
O21	H22	0.962555
O23	H24	0.961366
O23	H25	0.976141
O26	H27	0.985585
O26	H28	0.962053
O29	H30	0.977305
O29	H31	0.963310

Solvation input


CPCM Dielectric	-0.08053540Eh
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	-1010.60256760	Eh
Nuclear Repulsion	1087.10725845	Eh
Electronic Energy	-2097.70982605	Eh
One Electron Energy	-3566.39008411	Eh
Two Electron Energy	1468.68025806	Eh
Potential Energy	-2014.91269692	Eh
Kinetic Energy	1004.31012932	Eh
Virial Ratio	2.00626543

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.46047	0.39777	-2.06270
y	19.48909	-17.10023	2.38886
z	-3.70592	3.41233	-0.29359
μ [Debye]			8.05698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.6025676	Eh
Dispersion correction	-0.01344525	Eh
Final Single Point Energy	-1010.51184779	Eh
CPCM Dielectric	-0.0805354	Eh
Nuclear Repulsion	1087.10725845	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF17_orca
B	0.089252	-1.633278	0.178544
F	1.439128	-1.996325	0.288922
F	-0.692536	-2.785674	0.098094
F	-0.291617	-0.870938	1.271470
O	-0.118918	-0.828969	-1.068199
H	-0.295104	0.206733	-0.945508
H	0.592356	-0.945435	-1.809556
H	-3.429529	-0.934573	-1.121911
H	2.900468	1.083723	-1.151297
H	0.163736	2.108092	1.992501
O	1.643698	-0.988206	-2.862367
H	2.137389	-0.148690	-2.655610
O	-0.558279	1.598892	-0.820920
H	-1.447706	1.643626	-0.398267
H	2.249972	-1.697303	-2.618945
H	0.050199	1.921192	-0.115970
O	2.810620	1.277474	-2.113329
H	2.078215	1.900914	-2.166667
O	-3.673624	-0.955040	-0.190358
H	-3.054998	-1.583043	0.197416
O	0.908601	2.300981	1.369012
H	1.089655	3.242259	1.456669
O	-1.255404	1.756379	2.865220
H	-1.138409	0.850995	3.168214
H	-1.900182	1.684540	2.135559
O	-2.875576	1.508900	0.598331
H	-3.212428	0.614252	0.358913
H	-3.578176	2.128325	0.378399
O	2.990563	0.666585	0.530215
H	2.273106	1.210094	0.910611
H	2.640009	-0.231202	0.527713

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	F2	1.402195
B1	F3	1.394877
B1	F4	1.385897
B1	O5	1.498204
O5	H6	1.057721
O5	H7	1.033966
H8	O19	0.963220
H9	O17	0.985453
H10	O21	0.990338
O11	H12	0.995624
O11	H15	0.964179
O13	H16	0.985433
O13	H14	0.985757
O17	H18	0.963296
O19	H20	0.963044
O21	H22	0.962532
O23	H24	0.961880
O23	H25	0.976373
O26	H27	0.985487
O26	H28	0.962135
O29	H30	0.977163
O29	H31	0.963803

Solvation input


CPCM Dielectric	-0.08060474Eh
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	-1010.60285748	Eh
Nuclear Repulsion	1087.73830604	Eh
Electronic Energy	-2098.34116351	Eh
One Electron Energy	-3567.64691310	Eh
Two Electron Energy	1469.30574959	Eh
Potential Energy	-2014.91083697	Eh
Kinetic Energy	1004.30797949	Eh
Virial Ratio	2.00626788

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.58790	0.48494	-2.10296
y	19.42962	-17.04951	2.38010
z	-3.70277	3.40609	-0.29668
μ [Debye]			8.10804

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60285748	Eh
Dispersion correction	-0.01345959	Eh
Final Single Point Energy	-1010.51185753	Eh
CPCM Dielectric	-0.08060474	Eh
Nuclear Repulsion	1087.73830604	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF17_orca
B	0.100179	-1.624742	0.176877
F	1.462046	-1.950139	0.283138
F	-0.653348	-2.794121	0.111962
F	-0.291781	-0.861694	1.266419
O	-0.132212	-0.833367	-1.075129
H	-0.314378	0.201496	-0.955738
H	0.579881	-0.944418	-1.817411
H	-3.430988	-0.932938	-1.120523
H	2.914222	1.072908	-1.131118
H	0.165171	2.106857	1.976584
O	1.634245	-0.976890	-2.867372
H	2.133583	-0.144116	-2.647676
O	-0.573225	1.592823	-0.831013
H	-1.459915	1.642933	-0.403751
H	2.233466	-1.695798	-2.635731
H	0.040838	1.914418	-0.130601
O	2.817493	1.272380	-2.091830
H	2.090584	1.902521	-2.133349
O	-3.672845	-0.953180	-0.188298
H	-3.051391	-1.578598	0.199300
O	0.906635	2.295275	1.347979
H	1.096618	3.234726	1.436493
O	-1.252023	1.756816	2.862361
H	-1.130709	0.850518	3.163028
H	-1.898844	1.684333	2.134051
O	-2.881163	1.512879	0.602458
H	-3.216883	0.618161	0.362216
H	-3.587183	2.130480	0.387695
O	2.995447	0.649888	0.548947
H	2.277701	1.199215	0.919020
H	2.633177	-0.243431	0.537816

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	F2	1.404228
B1	F3	1.392646
B1	F4	1.386714
B1	O5	1.499266
O5	H6	1.057535
O5	H7	1.034597
H8	O19	0.963301
H9	O17	0.985958
H10	O21	0.990159
O11	H12	0.995549
O11	H15	0.964133
O13	H16	0.985431
O13	H14	0.985537
O17	H18	0.962911
O19	H20	0.963112
O21	H22	0.962547
O23	H24	0.962545
O23	H25	0.976763
O26	H27	0.985365
O26	H28	0.962298
O29	H30	0.976664
O29	H31	0.964045

Solvation input


CPCM Dielectric	-0.08048023Eh
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	-1010.60325684	Eh
Nuclear Repulsion	1088.72341532	Eh
Electronic Energy	-2099.32667216	Eh
One Electron Energy	-3569.61625535	Eh
Two Electron Energy	1470.28958318	Eh
Potential Energy	-2014.90871314	Eh
Kinetic Energy	1004.30545630	Eh
Virial Ratio	2.00627080

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.74075	0.59609	-2.14466
y	19.30971	-16.96348	2.34623
z	-3.70883	3.39571	-0.31312
μ [Debye]			8.11881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60325684	Eh
Dispersion correction	-0.01347876	Eh
Final Single Point Energy	-1010.51183995	Eh
CPCM Dielectric	-0.08048023	Eh
Nuclear Repulsion	1088.72341532	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF17_orca
B	0.098437	-1.624622	0.175976
F	1.460851	-1.944681	0.281106
F	-0.649715	-2.795617	0.113640
F	-0.295486	-0.861588	1.265829
O	-0.137460	-0.835020	-1.076315
H	-0.320526	0.200025	-0.957010
H	0.574617	-0.944378	-1.819084
H	-3.424633	-0.935922	-1.119460
H	2.917713	1.071290	-1.123614
H	0.169105	2.108696	1.972455
O	1.627385	-0.972240	-2.869680
H	2.128959	-0.142434	-2.645586
O	-0.577705	1.590485	-0.833091
H	-1.463710	1.642914	-0.404394
H	2.224426	-1.695215	-2.645157
H	0.038395	1.912972	-0.135309
O	2.820721	1.270352	-2.084466
H	2.096482	1.903662	-2.123964
O	-3.667808	-0.955142	-0.187510
H	-3.045775	-1.578804	0.201910
O	0.908720	2.296400	1.342660
H	1.100734	3.235345	1.431715
O	-1.253375	1.757462	2.859577
H	-1.131033	0.850321	3.158296
H	-1.901064	1.685065	2.131556
O	-2.882974	1.513539	0.602171
H	-3.216799	0.617980	0.362288
H	-3.591998	2.129059	0.390274
O	3.003955	0.648927	0.556592
H	2.285607	1.199532	0.922927
H	2.638289	-0.243238	0.542409

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	F2	1.403446
B1	F3	1.390988
B1	F4	1.387507
B1	O5	1.499117
O5	H6	1.057859
O5	H7	1.034755
H8	O19	0.963345
H9	O17	0.986037
H10	O21	0.989396
O11	H12	0.995175
O11	H15	0.964138
O13	H16	0.985128
O13	H14	0.985665
O17	H18	0.962893
O19	H20	0.963082
O21	H22	0.962506
O23	H24	0.962863
O23	H25	0.977117
O26	H27	0.985398
O26	H28	0.962538
O29	H30	0.976417
O29	H31	0.964298

Solvation input


CPCM Dielectric	-0.08048208Eh
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	-1010.60325544	Eh
Nuclear Repulsion	1088.77383045	Eh
Electronic Energy	-2099.37708589	Eh
One Electron Energy	-3569.71836486	Eh
Two Electron Energy	1470.34127897	Eh
Potential Energy	-2014.91174388	Eh
Kinetic Energy	1004.30848845	Eh
Virial Ratio	2.00626776

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.73155	0.58861	-2.14294
y	19.30086	-16.95931	2.34156
z	-3.70739	3.38366	-0.32372
μ [Debye]			8.10984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60325544	Eh
Dispersion correction	-0.01347576	Eh
Final Single Point Energy	-1010.51184977	Eh
CPCM Dielectric	-0.08048208	Eh
Nuclear Repulsion	1088.77383045	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF17_orca
B	0.098437	-1.624622	0.175976
F	1.460851	-1.944681	0.281106
F	-0.649715	-2.795617	0.113640
F	-0.295486	-0.861588	1.265829
O	-0.137460	-0.835020	-1.076315
H	-0.320526	0.200025	-0.957010
H	0.574617	-0.944378	-1.819084
H	-3.424633	-0.935922	-1.119460
H	2.917713	1.071290	-1.123614
H	0.169105	2.108696	1.972455
O	1.627385	-0.972240	-2.869680
H	2.128959	-0.142434	-2.645586
O	-0.577705	1.590485	-0.833091
H	-1.463710	1.642914	-0.404394
H	2.224426	-1.695215	-2.645157
H	0.038395	1.912972	-0.135309
O	2.820721	1.270352	-2.084466
H	2.096482	1.903662	-2.123964
O	-3.667808	-0.955142	-0.187510
H	-3.045775	-1.578804	0.201910
O	0.908720	2.296400	1.342660
H	1.100734	3.235345	1.431715
O	-1.253375	1.757462	2.859577
H	-1.131033	0.850321	3.158296
H	-1.901064	1.685065	2.131556
O	-2.882974	1.513539	0.602171
H	-3.216799	0.617980	0.362288
H	-3.591998	2.129059	0.390274
O	3.003955	0.648927	0.556592
H	2.285607	1.199532	0.922927
H	2.638289	-0.243238	0.542409

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	F2	1.403446
B1	F3	1.390988
B1	F4	1.387507
B1	O5	1.499117
O5	H6	1.057859
O5	H7	1.034755
H8	O19	0.963345
H9	O17	0.986037
H10	O21	0.989396
O11	H12	0.995175
O11	H15	0.964138
O13	H16	0.985128
O13	H14	0.985665
O17	H18	0.962893
O19	H20	0.963082
O21	H22	0.962506
O23	H24	0.962863
O23	H25	0.977117
O26	H27	0.985398
O26	H28	0.962538
O29	H30	0.976417
O29	H31	0.964298

Solvation input


CPCM Dielectric	-0.08048078Eh
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	-1010.60328066	Eh
Nuclear Repulsion	1088.77383045	Eh
Electronic Energy	-2099.37711111	Eh
One Electron Energy	-3569.71844028	Eh
Two Electron Energy	1470.34132917	Eh
Potential Energy	-2014.91174900	Eh
Kinetic Energy	1004.30846834	Eh
Virial Ratio	2.00626781

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.73155	0.58886	-2.14269
y	19.30086	-16.95974	2.34112
z	-3.70739	3.38328	-0.32410
μ [Debye]			8.10870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60328066	Eh
Dispersion correction	-0.01347576	Eh
Final Single Point Energy	-1010.51187499	Eh
CPCM Dielectric	-0.08048078	Eh
Nuclear Repulsion	1088.77383045	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/water CONF17_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497962
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18BF3O9
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