Halfenprox_CONF348_gas

Title:	Halfenprox_CONF348_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460237
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H23BrF2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Halfenprox_CONF348_gas
Br	1.571569	-2.985379	-1.297189
F	2.468648	-4.513679	0.727421
F	2.227112	-2.436405	1.235582
O	-3.307111	0.579887	-1.135681
O	0.486806	-3.818368	1.123167
O	0.751623	4.527325	0.400690
C	-4.176086	-0.557596	0.783750
C	-3.781876	0.787447	0.166788
C	-2.931562	-1.433957	0.860283
C	-5.291123	-1.192834	-0.048066
C	-4.725299	-0.296782	2.192095
C	-2.776483	-2.581708	0.090135
C	-1.881511	-1.085182	1.708957
C	-2.586234	1.661281	-1.660201
C	-1.629026	-3.356191	0.165368
C	-0.727962	-1.844832	1.802113
C	-0.611786	-2.979957	1.019870
C	-1.240454	1.840978	-1.001294
C	-0.811686	3.102168	-0.613113
C	-0.416082	0.740565	-0.784378
C	0.428866	3.267857	-0.011370
C	0.818628	0.914537	-0.182192
C	1.252012	2.172498	0.210719
C	1.662780	-3.472389	0.597311
C	2.046349	4.953719	0.337186
C	2.831434	4.755997	-0.792732
C	2.545474	5.651606	1.427010
C	4.121699	5.260970	-0.819801
C	3.835173	6.159690	1.382730
C	4.630436	5.962816	0.264043
H	-4.657353	1.456165	0.157257
H	-3.021119	1.268034	0.797185
H	-5.600502	-2.152098	0.370263
H	-6.166256	-0.541293	-0.048592
H	-5.004639	-1.347947	-1.087003
H	-5.629124	0.313381	2.145061
H	-4.014613	0.226093	2.832600
H	-4.983496	-1.234412	2.684752
H	-3.556149	-2.893851	-0.589296
H	-1.945680	-0.191932	2.316382
H	-2.453396	1.447638	-2.723757
H	-3.159585	2.597584	-1.593633
H	-1.527868	-4.250015	-0.435466
H	0.058236	-1.552613	2.483957
H	-1.443375	3.969851	-0.764996
H	-0.741660	-0.251159	-1.071023
H	1.452614	0.056323	-0.003620
H	2.215148	2.293120	0.689373
H	2.437982	4.216648	-1.645014
H	1.919673	5.797304	2.297822
H	4.731286	5.109061	-1.700970
H	4.220633	6.706272	2.233459
H	5.637483	6.356437	0.234197

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C24	1.958221
F2	C24	1.323116
F3	C24	1.341314
O4	C14	1.401498
O4	C8	1.401752
O5	C17	1.385824
O5	C24	1.333844
O6	C21	1.363901
O6	C25	1.364610
C7	C9	1.524043
C7	C11	1.533980
C7	C10	1.529298
C7	C8	1.531399
C8	H32	1.098688
C8	H31	1.101696
C9	C13	1.394453
C9	C12	1.390867
C10	H34	1.091038
C10	H35	1.088817
C10	H33	1.091285
C11	H38	1.090196
C11	H37	1.090284
C11	H36	1.091518
C12	C15	1.386413
C12	H39	1.080249
C13	H40	1.082118
C13	C16	1.384349
C14	H41	1.092905
C14	H42	1.099921
C14	C18	1.509163
C15	H43	1.081737
C15	C17	1.380762
C16	H44	1.080930
C16	C17	1.383441
C18	C19	1.387489
C18	C20	1.391959
C19	H45	1.083962
C19	C21	1.388710
C20	H46	1.082443
C20	C22	1.384703
C21	C23	1.388058
C22	H47	1.081831
C22	C23	1.387324
C23	H48	1.082262
C25	C27	1.387043
C25	C26	1.390024
C26	C28	1.385826
C26	H49	1.082629
C27	C29	1.386879
C27	H50	1.082205
C28	C30	1.387847
C28	H51	1.082188
C29	H52	1.082160
C29	C30	1.386601
C30	H53	1.081652

Total SCF energy

	Value	Units
Total Energy	-3928.09287722	Eh
Nuclear Repulsion	3474.56130914	Eh
Electronic Energy	-7402.65418636	Eh
One Electron Energy	-12345.16139905	Eh
Two Electron Energy	4942.50721269	Eh
Potential Energy	-7846.93405016	Eh
Kinetic Energy	3918.84117294	Eh
Virial Ratio	2.00236083
Dispersion correction	-0.030872572	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.08970	48.36053	-0.72917
y	59.46192	-58.86288	0.59903
z	16.62310	-16.51323	0.10988
μ [Debye]			2.41485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09287722	Eh
Final Single Point Energy	-3928.12374979
Nuclear Repulsion	3474.56130914	Eh
Dispersion correction	-0.030872572	Eh

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