/9H2O/9Agua-BF3/water CONF133

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF133_orca
B	0.226696	-1.498609	-0.719962
F	0.984231	-2.559709	-1.185240
F	-0.433581	-0.876206	-1.780651
F	-0.715110	-1.962078	0.216839
O	1.121847	-0.538787	-0.015749
H	0.643492	0.219637	0.596856
H	1.820426	-0.062092	-0.600617
H	0.435037	0.570795	4.323113
H	0.758108	2.929686	-1.428387
H	0.373042	-2.416410	2.194134
O	2.807744	0.779265	-1.366488
H	2.424613	1.688779	-1.257796
O	0.099329	1.199315	1.350494
H	-0.777270	1.425668	0.957907
H	2.707083	0.574532	-2.302623
H	-0.065724	0.843313	2.263643
O	1.614150	3.144220	-0.988588
H	1.412813	3.099534	-0.047617
O	-0.209522	0.127009	3.761910
H	0.204040	-0.737348	3.549527
O	0.958383	-2.220842	2.934635
H	1.753769	-1.880825	2.509392
O	-3.400877	-0.619574	-0.328156
H	-3.409080	-0.722539	-1.286425
H	-2.693439	-1.207927	-0.037561
O	-2.191272	1.762525	0.061436
H	-2.681711	0.917057	-0.078174
H	-2.815031	2.373942	0.466767
O	-0.714022	2.400032	-2.172413
H	-0.471599	1.517883	-2.472388
H	-1.299595	2.234815	-1.405731

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	O5	1.489453
B1	F2	1.384296
B1	F3	1.395855
B1	F4	1.406911
O5	H6	1.085963
O5	H7	1.028261
H8	O19	0.962991
H9	O17	0.986030
H10	O21	0.963957
O11	H12	0.992884
O11	H15	0.963534
O13	H14	0.986806
O13	H16	0.993892
O17	H18	0.963307
O19	H20	0.981455
O21	H22	0.963889
O23	H25	0.964921
O23	H24	0.963820
O26	H27	0.987339
O26	H28	0.962912
O29	H30	0.962778
O29	H31	0.978772

Solvation input


CPCM Dielectric	-0.08142979Eh
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	-1010.59890106	Eh
Nuclear Repulsion	1077.95925750	Eh
Electronic Energy	-2088.55815857	Eh
One Electron Energy	-3547.69420004	Eh
Two Electron Energy	1459.13604147	Eh
Potential Energy	-2014.92976925	Eh
Kinetic Energy	1004.33086818	Eh
Virial Ratio	2.00624100

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.53641	0.62365	-0.91275
y	17.52066	-16.09383	1.42683
z	8.84642	-7.87280	0.97362
μ [Debye]			4.96589

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.59890106	Eh
Dispersion correction	-0.0130587	Eh
Final Single Point Energy	-1010.51078686	Eh
CPCM Dielectric	-0.08142979	Eh
Nuclear Repulsion	1077.9592575	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF133_orca
B	0.228253	-1.495888	-0.719987
F	0.985895	-2.556574	-1.188191
F	-0.433308	-0.872972	-1.779977
F	-0.712400	-1.961643	0.216502
O	1.122771	-0.536838	-0.016000
H	0.643643	0.221532	0.597174
H	1.821034	-0.059589	-0.600889
H	0.431357	0.570137	4.323540
H	0.757520	2.928718	-1.428069
H	0.371340	-2.419423	2.194649
O	2.809327	0.780087	-1.368413
H	2.427075	1.690063	-1.260920
O	0.098338	1.200621	1.351456
H	-0.778681	1.425689	0.958796
H	2.707479	0.574239	-2.304192
H	-0.066492	0.843293	2.264137
O	1.615555	3.143936	-0.993122
H	1.417543	3.102688	-0.051562
O	-0.210931	0.125528	3.760801
H	0.203318	-0.738928	3.549265
O	0.955716	-2.223810	2.935340
H	1.751882	-1.884498	2.512539
O	-3.400995	-0.619738	-0.325454
H	-3.409748	-0.723617	-1.283166
H	-2.693356	-1.207601	-0.035234
O	-2.192633	1.761879	0.061957
H	-2.683958	0.917010	-0.076212
H	-2.815606	2.374026	0.467026
O	-0.713721	2.397963	-2.173160
H	-0.469132	1.515203	-2.469422
H	-1.300117	2.233575	-1.407132

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	O5	1.488468
B1	F2	1.385024
B1	F3	1.396161
B1	F4	1.406687
O5	H6	1.086587
O5	H7	1.028316
H8	O19	0.962749
H9	O17	0.985759
H10	O21	0.963526
O11	H12	0.992838
O11	H15	0.963550
O13	H14	0.986914
O13	H16	0.993901
O17	H18	0.963040
O19	H20	0.981649
O21	H22	0.963210
O23	H25	0.964657
O23	H24	0.963369
O26	H27	0.987064
O26	H28	0.962757
O29	H30	0.962736
O29	H31	0.978613

Solvation input


CPCM Dielectric	-0.08144562Eh
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	-1010.59893698	Eh
Nuclear Repulsion	1077.93815596	Eh
Electronic Energy	-2088.53709294	Eh
One Electron Energy	-3547.65503058	Eh
Two Electron Energy	1459.11793763	Eh
Potential Energy	-2014.93476469	Eh
Kinetic Energy	1004.33582771	Eh
Virial Ratio	2.00623607

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.54931	0.63629	-0.91302
y	17.50100	-16.07250	1.42851
z	8.86073	-7.87168	0.98906
μ [Debye]			4.98897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.59893698	Eh
Dispersion correction	-0.0130561	Eh
Final Single Point Energy	-1010.51084095	Eh
CPCM Dielectric	-0.08144562	Eh
Nuclear Repulsion	1077.93815596	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF133_orca
B	0.232738	-1.486171	-0.720724
F	0.989953	-2.548730	-1.191140
F	-0.427847	-0.863650	-1.782802
F	-0.708914	-1.952979	0.213434
O	1.125035	-0.529383	-0.016981
H	0.643188	0.229934	0.595518
H	1.824653	-0.052885	-0.600988
H	0.425155	0.565519	4.322133
H	0.767472	2.929199	-1.441503
H	0.364353	-2.431760	2.200524
O	2.814220	0.783523	-1.374378
H	2.432744	1.694306	-1.270230
O	0.095124	1.204109	1.354922
H	-0.782040	1.429099	0.961940
H	2.711241	0.575133	-2.309533
H	-0.070809	0.841347	2.265489
O	1.623320	3.146833	-1.004295
H	1.420894	3.105992	-0.064298
O	-0.215871	0.121038	3.758698
H	0.195184	-0.745537	3.547761
O	0.948540	-2.233415	2.939643
H	1.745249	-1.895345	2.519822
O	-3.400936	-0.622598	-0.314326
H	-3.410715	-0.727474	-1.271174
H	-2.691765	-1.208641	-0.025553
O	-2.197372	1.759872	0.065796
H	-2.688975	0.915575	-0.071830
H	-2.820613	2.371987	0.469836
O	-0.710513	2.392644	-2.171335
H	-0.468338	1.508754	-2.466151
H	-1.297384	2.228789	-1.406212

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	O5	1.485561
B1	F2	1.386974
B1	F3	1.397109
B1	F4	1.406154
O5	H6	1.088069
O5	H7	1.028387
H8	O19	0.962256
H9	O17	0.985389
H10	O21	0.962763
O11	H12	0.992923
O11	H15	0.963611
O13	H14	0.987154
O13	H16	0.994114
O17	H18	0.962413
O19	H20	0.982045
O21	H22	0.961918
O23	H25	0.964241
O23	H24	0.962628
O26	H27	0.986637
O26	H28	0.962477
O29	H30	0.962718
O29	H31	0.978100

Solvation input


CPCM Dielectric	-0.08144679Eh
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	-1010.59888836	Eh
Nuclear Repulsion	1077.80363757	Eh
Electronic Energy	-2088.40252593	Eh
One Electron Energy	-3547.39255835	Eh
Two Electron Energy	1458.99003242	Eh
Potential Energy	-2014.94059175	Eh
Kinetic Energy	1004.34170339	Eh
Virial Ratio	2.00623014

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.59406	0.67145	-0.92261
y	17.41618	-15.99842	1.41776
z	8.88039	-7.87905	1.00133
μ [Debye]			4.99637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.59888836	Eh
Dispersion correction	-0.01304716	Eh
Final Single Point Energy	-1010.51083585	Eh
CPCM Dielectric	-0.08144679	Eh
Nuclear Repulsion	1077.80363757	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF133_orca
B	0.234593	-1.481230	-0.720723
F	0.992163	-2.543386	-1.192648
F	-0.427793	-0.859215	-1.782425
F	-0.705693	-1.949268	0.213961
O	1.126577	-0.524616	-0.017832
H	0.644896	0.233476	0.596871
H	1.825352	-0.048149	-0.602586
H	0.419264	0.562387	4.321787
H	0.768528	2.930011	-1.445214
H	0.360201	-2.437882	2.202028
O	2.817170	0.785044	-1.376934
H	2.436235	1.696307	-1.273630
O	0.093613	1.205532	1.354831
H	-0.784249	1.428082	0.962028
H	2.713648	0.575784	-2.311843
H	-0.071350	0.841932	2.265470
O	1.626790	3.149066	-1.013318
H	1.428762	3.111921	-0.071968
O	-0.219628	0.117567	3.755964
H	0.192120	-0.748796	3.546451
O	0.943055	-2.239264	2.942319
H	1.741912	-1.902937	2.524354
O	-3.401494	-0.624749	-0.308381
H	-3.411229	-0.730352	-1.265437
H	-2.691107	-1.209436	-0.019253
O	-2.199674	1.759610	0.066866
H	-2.690302	0.914005	-0.067755
H	-2.822899	2.371461	0.471566
O	-0.709904	2.389609	-2.172361
H	-0.466891	1.504842	-2.464041
H	-1.295698	2.227740	-1.406104

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	O5	1.484857
B1	F2	1.387372
B1	F3	1.397451
B1	F4	1.405998
O5	H6	1.088384
O5	H7	1.028224
H8	O19	0.962395
H9	O17	0.985461
H10	O21	0.962912
O11	H12	0.993068
O11	H15	0.963619
O13	H14	0.987150
O13	H16	0.994324
O17	H18	0.962671
O19	H20	0.981844
O21	H22	0.962280
O23	H25	0.964419
O23	H24	0.962914
O26	H27	0.986857
O26	H28	0.962576
O29	H30	0.962780
O29	H31	0.978011

Solvation input


CPCM Dielectric	-0.08150155Eh
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	-1010.59890448	Eh
Nuclear Repulsion	1077.73257930	Eh
Electronic Energy	-2088.33148378	Eh
One Electron Energy	-3547.25935607	Eh
Two Electron Energy	1458.92787230	Eh
Potential Energy	-2014.93498894	Eh
Kinetic Energy	1004.33608446	Eh
Virial Ratio	2.00623578

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.60520	0.68820	-0.91700
y	17.37429	-15.95959	1.41470
z	8.89401	-7.87286	1.02114
μ [Debye]			5.00998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.59890448	Eh
Dispersion correction	-0.01304205	Eh
Final Single Point Energy	-1010.51086664	Eh
CPCM Dielectric	-0.08150155	Eh
Nuclear Repulsion	1077.7325793	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF133_orca
B	0.239094	-1.469723	-0.720599
F	0.997745	-2.530406	-1.194721
F	-0.426150	-0.848903	-1.781925
F	-0.699677	-1.940343	0.214133
O	1.129847	-0.512133	-0.018895
H	0.646287	0.245115	0.596563
H	1.828889	-0.037424	-0.604198
H	0.406250	0.552763	4.320983
H	0.772049	2.932151	-1.455744
H	0.350980	-2.452733	2.204283
O	2.823448	0.789522	-1.382357
H	2.443680	1.702355	-1.285455
O	0.090712	1.207885	1.356416
H	-0.786406	1.430572	0.961970
H	2.719543	0.573952	-2.315835
H	-0.077398	0.835656	2.263402
O	1.635740	3.156514	-1.036701
H	1.448466	3.132726	-0.091881
O	-0.229393	0.109073	3.750044
H	0.182282	-0.757639	3.543860
O	0.928427	-2.253271	2.949262
H	1.733731	-1.923360	2.536145
O	-3.401339	-0.630886	-0.291489
H	-3.414544	-0.739453	-1.248921
H	-2.686807	-1.211663	-0.003118
O	-2.203763	1.758808	0.070210
H	-2.692566	0.910717	-0.059285
H	-2.827115	2.370524	0.475560
O	-0.708291	2.382711	-2.174189
H	-0.462487	1.496131	-2.458274
H	-1.294271	2.225891	-1.407235

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	O5	1.484186
B1	F2	1.387585
B1	F3	1.397991
B1	F4	1.405880
O5	H6	1.089056
O5	H7	1.027905
H8	O19	0.962743
H9	O17	0.985849
H10	O21	0.963444
O11	H12	0.993417
O11	H15	0.963664
O13	H14	0.987174
O13	H16	0.994705
O17	H18	0.963495
O19	H20	0.981416
O21	H22	0.963339
O23	H25	0.964892
O23	H24	0.963658
O26	H27	0.987398
O26	H28	0.962846
O29	H30	0.962885
O29	H31	0.977846

Solvation input


CPCM Dielectric	-0.08154993Eh
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	-1010.59894281	Eh
Nuclear Repulsion	1077.56198369	Eh
Electronic Energy	-2088.16092650	Eh
One Electron Energy	-3546.95585848	Eh
Two Electron Energy	1458.79493198	Eh
Potential Energy	-2014.93054008	Eh
Kinetic Energy	1004.33159727	Eh
Virial Ratio	2.00624032

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.63404	0.72798	-0.90606
y	17.27140	-15.86974	1.40166
z	8.91374	-7.86150	1.05225
μ [Debye]			5.01503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.59894281	Eh
Dispersion correction	-0.01302858	Eh
Final Single Point Energy	-1010.51093445	Eh
CPCM Dielectric	-0.08154993	Eh
Nuclear Repulsion	1077.56198369	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF133_orca
B	0.246657	-1.453019	-0.720564
F	1.006832	-2.510451	-1.198349
F	-0.423957	-0.833538	-1.779987
F	-0.689114	-1.927751	0.215355
O	1.135707	-0.493199	-0.020240
H	0.649221	0.263021	0.597644
H	1.835306	-0.020938	-0.606204
H	0.381501	0.533335	4.319822
H	0.778822	2.936073	-1.475005
H	0.336675	-2.475205	2.206409
O	2.833000	0.797604	-1.390396
H	2.454186	1.712553	-1.306341
O	0.085740	1.212427	1.356816
H	-0.792535	1.430785	0.962139
H	2.730555	0.569701	-2.321243
H	-0.081930	0.832426	2.261276
O	1.650710	3.170853	-1.077407
H	1.482016	3.175256	-0.127474
O	-0.247714	0.094480	3.737395
H	0.162480	-0.774234	3.537496
O	0.903860	-2.277476	2.960490
H	1.720004	-1.959871	2.556764
O	-3.399723	-0.641258	-0.261673
H	-3.419708	-0.755614	-1.218858
H	-2.677865	-1.214587	0.024762
O	-2.210350	1.758126	0.074644
H	-2.696085	0.906549	-0.046404
H	-2.833047	2.368901	0.482789
O	-0.705703	2.372738	-2.175525
H	-0.456012	1.483504	-2.447986
H	-1.292574	2.223989	-1.408212

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	O5	1.483954
B1	F2	1.387194
B1	F3	1.398520
B1	F4	1.406052
O5	H6	1.091017
O5	H7	1.027532
H6	O13	1.339860
H8	O19	0.963186
H9	O17	0.986608
H10	O21	0.964071
O11	H12	0.993829
O11	H15	0.963800
O13	H14	0.987328
O13	H16	0.995270
O17	H18	0.964806
O19	H20	0.981266
O21	H22	0.964344
O23	H25	0.965313
O23	H24	0.964199
O26	H27	0.987813
O26	H28	0.963006
O29	H30	0.962973
O29	H31	0.977401

Solvation input


CPCM Dielectric	-0.08153571Eh
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	-1010.59895363	Eh
Nuclear Repulsion	1077.24087727	Eh
Electronic Energy	-2087.83983091	Eh
One Electron Energy	-3546.38412425	Eh
Two Electron Energy	1458.54429334	Eh
Potential Energy	-2014.92345410	Eh
Kinetic Energy	1004.32450047	Eh
Virial Ratio	2.00624744

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.67918	0.79297	-0.88621
y	17.11876	-15.73775	1.38100
z	8.94776	-7.83924	1.10853
μ [Debye]			5.03338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.59895363	Eh
Dispersion correction	-0.01300262	Eh
Final Single Point Energy	-1010.51098999	Eh
CPCM Dielectric	-0.08153571	Eh
Nuclear Repulsion	1077.24087727	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF133_orca
B	0.243147	-1.462368	-0.720556
F	1.002671	-2.520376	-1.196285
F	-0.425491	-0.841938	-1.779867
F	-0.693692	-1.935212	0.215630
O	1.133239	-0.502515	-0.019216
H	0.647873	0.255066	0.597119
H	1.832623	-0.029193	-0.604920
H	0.390780	0.539999	4.320198
H	0.774994	2.935320	-1.467174
H	0.343520	-2.463425	2.204080
O	2.828088	0.794341	-1.385648
H	2.448418	1.708022	-1.296803
O	0.089337	1.211171	1.355249
H	-0.788484	1.431629	0.960685
H	2.726350	0.570970	-2.317489
H	-0.078575	0.835318	2.261036
O	1.642513	3.165142	-1.059361
H	1.465788	3.158046	-0.112464
O	-0.240821	0.100758	3.741205
H	0.169937	-0.767336	3.538574
O	0.914348	-2.267295	2.955304
H	1.725694	-1.944718	2.547964
O	-3.399169	-0.636835	-0.273629
H	-3.417243	-0.749311	-1.230571
H	-2.680316	-1.213084	0.013215
O	-2.206370	1.759084	0.071837
H	-2.693066	0.908963	-0.052003
H	-2.828845	2.369920	0.479876
O	-0.707234	2.378319	-2.174440
H	-0.458997	1.490493	-2.452041
H	-1.294062	2.226205	-1.407543

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	O5	1.485079
B1	F2	1.386570
B1	F3	1.397909
B1	F4	1.406305
O5	H6	1.090586
O5	H7	1.027726
H8	O19	0.962853
H9	O17	0.985758
H10	O21	0.963664
O11	H12	0.993406
O11	H15	0.963625
O13	H14	0.987346
O13	H16	0.994942
O17	H18	0.963274
O19	H20	0.981513
O21	H22	0.963465
O23	H25	0.964931
O23	H24	0.963699
O26	H27	0.987378
O26	H28	0.962856
O29	H30	0.962766
O29	H31	0.977567

Solvation input


CPCM Dielectric	-0.08149029Eh
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	-1010.59896451	Eh
Nuclear Repulsion	1077.44339442	Eh
Electronic Energy	-2088.04235893	Eh
One Electron Energy	-3546.75306980	Eh
Two Electron Energy	1458.71071086	Eh
Potential Energy	-2014.93166198	Eh
Kinetic Energy	1004.33269747	Eh
Virial Ratio	2.00623923

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.65637	0.76207	-0.89430
y	17.20105	-15.80927	1.39178
z	8.92762	-7.84651	1.08111
μ [Debye]			5.02327

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.59896451	Eh
Dispersion correction	-0.01301548	Eh
Final Single Point Energy	-1010.51098495	Eh
CPCM Dielectric	-0.08149029	Eh
Nuclear Repulsion	1077.44339442	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF133_orca
B	0.245381	-1.460648	-0.720808
F	1.005129	-2.517318	-1.196511
F	-0.424367	-0.840411	-1.779098
F	-0.691175	-1.934288	0.216091
O	1.134804	-0.499229	-0.018822
H	0.647805	0.261212	0.595618
H	1.834840	-0.026827	-0.604316
H	0.380836	0.531781	4.320358
H	0.772843	2.935983	-1.470766
H	0.341173	-2.466954	2.200147
O	2.830186	0.796856	-1.385625
H	2.448992	1.710072	-1.302086
O	0.091227	1.215314	1.353263
H	-0.786107	1.436969	0.957603
H	2.731471	0.568242	-2.316456
H	-0.079335	0.835214	2.256953
O	1.642714	3.168026	-1.070436
H	1.473023	3.173442	-0.122834
O	-0.247497	0.097454	3.734303
H	0.161830	-0.771928	3.532881
O	0.905275	-2.274120	2.957171
H	1.722504	-1.958641	2.556727
O	-3.395622	-0.639952	-0.262436
H	-3.419080	-0.755432	-1.218586
H	-2.672776	-1.212289	0.021598
O	-2.206445	1.760382	0.071672
H	-2.691098	0.908837	-0.047588
H	-2.828126	2.369769	0.482800
O	-0.708270	2.377087	-2.174654
H	-0.458288	1.488283	-2.447114
H	-1.294895	2.228293	-1.407102

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	O5	1.485996
B1	F2	1.385663
B1	F3	1.397581
B1	F4	1.406859
O5	H6	1.092234
O5	H7	1.027627
H6	O13	1.339446
H8	O19	0.962758
H9	O17	0.985284
H10	O21	0.963577
O11	H12	0.993102
O11	H15	0.963564
O13	H14	0.987620
O13	H16	0.995100
O17	H18	0.962691
O19	H20	0.981807
O21	H22	0.963196
O23	H25	0.964755
O23	H24	0.963384
O26	H27	0.987036
O26	H28	0.962739
O29	H30	0.962652
O29	H31	0.977448

Solvation input


CPCM Dielectric	-0.08142652Eh
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	-1010.59901028	Eh
Nuclear Repulsion	1077.49473099	Eh
Electronic Energy	-2088.09374128	Eh
One Electron Energy	-3546.86691138	Eh
Two Electron Energy	1458.77317010	Eh
Potential Energy	-2014.93553226	Eh
Kinetic Energy	1004.33652198	Eh
Virial Ratio	2.00623545

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.66562	0.78079	-0.88483
y	17.18171	-15.79510	1.38661
z	8.93762	-7.83898	1.09864
μ [Debye]			5.02778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.59901028	Eh
Dispersion correction	-0.01301257	Eh
Final Single Point Energy	-1010.51100536	Eh
CPCM Dielectric	-0.08142652	Eh
Nuclear Repulsion	1077.49473099	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF133_orca
B	0.245222	-1.462956	-0.720662
F	1.004617	-2.519784	-1.197079
F	-0.424136	-0.842023	-1.778672
F	-0.691651	-1.937339	0.215730
O	1.134763	-0.502549	-0.017867
H	0.648275	0.258857	0.596439
H	1.834602	-0.029435	-0.603044
H	0.380152	0.533727	4.318185
H	0.772261	2.935442	-1.470178
H	0.341433	-2.466740	2.200553
O	2.829456	0.796042	-1.384406
H	2.448622	1.709141	-1.298505
O	0.092396	1.215644	1.351927
H	-0.785636	1.435789	0.957111
H	2.729899	0.569391	-2.315612
H	-0.076698	0.838219	2.256853
O	1.641141	3.167241	-1.067110
H	1.468914	3.171825	-0.119777
O	-0.247697	0.097790	3.733024
H	0.162958	-0.770973	3.531342
O	0.907233	-2.272709	2.955742
H	1.722642	-1.955316	2.553964
O	-3.393925	-0.638791	-0.262666
H	-3.416744	-0.754307	-1.218686
H	-2.672217	-1.212236	0.021792
O	-2.204900	1.761295	0.071998
H	-2.690843	0.911094	-0.050052
H	-2.826533	2.371389	0.482020
O	-0.709671	2.378978	-2.173926
H	-0.459956	1.490968	-2.449115
H	-1.297026	2.227505	-1.407370

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	O5	1.485795
B1	F2	1.385835
B1	F3	1.397492
B1	F4	1.406983
O5	H6	1.092603
O5	H7	1.027640
H6	O13	1.339853
H8	O19	0.962626
H9	O17	0.985468
H10	O21	0.963373
O11	H12	0.993058
O11	H15	0.963549
O13	H14	0.987565
O13	H16	0.994954
O17	H18	0.962872
O19	H20	0.981867
O21	H22	0.962837
O23	H25	0.964685
O23	H24	0.963244
O26	H27	0.986853
O26	H28	0.962684
O29	H30	0.962626
O29	H31	0.977516

Solvation input


CPCM Dielectric	-0.08143644Eh
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	-1010.59901664	Eh
Nuclear Repulsion	1077.54186166	Eh
Electronic Energy	-2088.14087830	Eh
One Electron Energy	-3546.95886974	Eh
Two Electron Energy	1458.81799144	Eh
Potential Energy	-2014.93587436	Eh
Kinetic Energy	1004.33685772	Eh
Virial Ratio	2.00623512

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.66742	0.77675	-0.89067
y	17.20574	-15.81201	1.39373
z	8.93466	-7.84050	1.09415
μ [Debye]			5.04080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.59901664	Eh
Dispersion correction	-0.0130146	Eh
Final Single Point Energy	-1010.51101009	Eh
CPCM Dielectric	-0.08143644	Eh
Nuclear Repulsion	1077.54186166	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF133_orca
B	0.245222	-1.462956	-0.720662
F	1.004617	-2.519784	-1.197079
F	-0.424136	-0.842023	-1.778672
F	-0.691651	-1.937339	0.215730
O	1.134763	-0.502549	-0.017867
H	0.648275	0.258857	0.596439
H	1.834602	-0.029435	-0.603044
H	0.380152	0.533727	4.318185
H	0.772261	2.935442	-1.470178
H	0.341433	-2.466740	2.200553
O	2.829456	0.796042	-1.384406
H	2.448622	1.709141	-1.298505
O	0.092396	1.215644	1.351927
H	-0.785636	1.435789	0.957111
H	2.729899	0.569391	-2.315612
H	-0.076698	0.838219	2.256853
O	1.641141	3.167241	-1.067110
H	1.468914	3.171825	-0.119777
O	-0.247697	0.097790	3.733024
H	0.162958	-0.770973	3.531342
O	0.907233	-2.272709	2.955742
H	1.722642	-1.955316	2.553964
O	-3.393925	-0.638791	-0.262666
H	-3.416744	-0.754307	-1.218686
H	-2.672217	-1.212236	0.021792
O	-2.204900	1.761295	0.071998
H	-2.690843	0.911094	-0.050052
H	-2.826533	2.371389	0.482020
O	-0.709671	2.378978	-2.173926
H	-0.459956	1.490968	-2.449115
H	-1.297026	2.227505	-1.407370

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	O5	1.485795
B1	F2	1.385835
B1	F3	1.397492
B1	F4	1.406983
O5	H6	1.092603
O5	H7	1.027640
H6	O13	1.339853
H8	O19	0.962626
H9	O17	0.985468
H10	O21	0.963373
O11	H12	0.993058
O11	H15	0.963549
O13	H14	0.987565
O13	H16	0.994954
O17	H18	0.962872
O19	H20	0.981867
O21	H22	0.962837
O23	H25	0.964685
O23	H24	0.963244
O26	H27	0.986853
O26	H28	0.962684
O29	H30	0.962626
O29	H31	0.977516

Solvation input


CPCM Dielectric	-0.08145006Eh
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	-1010.59899954	Eh
Nuclear Repulsion	1077.54186166	Eh
Electronic Energy	-2088.14086120	Eh
One Electron Energy	-3546.95814793	Eh
Two Electron Energy	1458.81728673	Eh
Potential Energy	-2014.93551378	Eh
Kinetic Energy	1004.33651424	Eh
Virial Ratio	2.00623545

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.66742	0.77648	-0.89094
y	17.20574	-15.81207	1.39367
z	8.93466	-7.84021	1.09445
μ [Debye]			5.04143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.59899954	Eh
Dispersion correction	-0.0130146	Eh
Final Single Point Energy	-1010.51099298	Eh
CPCM Dielectric	-0.08145006	Eh
Nuclear Repulsion	1077.54186166	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/water CONF133_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497948
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