Halfenprox_CONF173_gas

Title:	Halfenprox_CONF173_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412134
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H23BrF2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Halfenprox_CONF173_gas
Br	1.992567	-1.263223	2.119912
F	3.287024	-1.666067	-0.193905
F	3.536580	-3.270671	1.205578
O	-3.301730	0.551419	-0.269950
O	1.690553	-3.175267	0.131766
O	0.939495	3.005268	0.760389
C	-3.460662	-1.435484	-1.590479
C	-4.072974	-0.594549	-0.464095
C	-2.066933	-1.880062	-1.157548
C	-3.419223	-0.618704	-2.886290
C	-4.392517	-2.630145	-1.819827
C	-1.876006	-3.064328	-0.449575
C	-0.937503	-1.101680	-1.403475
C	-3.664368	1.325381	0.836272
C	-0.622988	-3.457379	-0.012454
C	0.330781	-1.480169	-0.987182
C	0.476372	-2.664970	-0.285399
C	-2.667325	2.437633	0.997297
C	-1.315630	2.188837	0.791068
C	-3.080813	3.710536	1.370145
C	-0.397895	3.218299	0.936138
C	-2.151256	4.725243	1.539908
C	-0.805340	4.489496	1.312338
C	2.643622	-2.432854	0.696157
C	1.399089	2.436059	-0.387173
C	0.711699	2.487227	-1.595353
C	2.645706	1.826369	-0.317423
C	1.280385	1.916542	-2.725140
C	3.205784	1.274526	-1.457150
C	2.525472	1.308566	-2.666616
H	-5.110021	-0.330985	-0.729092
H	-4.120809	-1.199285	0.455474
H	-2.971810	-1.198583	-3.694512
H	-4.432677	-0.351294	-3.190790
H	-2.862298	0.310380	-2.787200
H	-4.610884	-3.181454	-0.904311
H	-3.965049	-3.330752	-2.537451
H	-5.348706	-2.289953	-2.219727
H	-2.712585	-3.710486	-0.222958
H	-1.020273	-0.168551	-1.941438
H	-4.675269	1.743534	0.720974
H	-3.684587	0.709376	1.748689
H	-0.496015	-4.381134	0.536149
H	1.170719	-0.842658	-1.228042
H	-0.978360	1.198493	0.509423
H	-4.133763	3.913656	1.522432
H	-2.478943	5.714534	1.830445
H	-0.072692	5.277939	1.422322
H	-0.253837	2.970421	-1.663489
H	3.167948	1.791298	0.629250
H	0.743199	1.961397	-3.663727
H	4.180111	0.809124	-1.395971
H	2.962782	0.870241	-3.553282

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	1.954223
F2	C24	1.339455
F3	C24	1.326206
O4	C14	1.397945
O4	C8	1.394902
O5	C24	1.333437
O5	C17	1.381544
O6	C21	1.365607
O6	C25	1.360928
C7	C8	1.533244
C7	C9	1.525634
C7	C10	1.532310
C7	C11	1.532374
C8	H31	1.102341
C8	H32	1.101636
C9	C12	1.392898
C9	C13	1.393546
C10	H33	1.090716
C10	H34	1.091475
C10	H35	1.087741
C11	H37	1.090212
C11	H38	1.090847
C11	H36	1.090777
C12	H39	1.081083
C12	C15	1.384059
C13	C16	1.387479
C13	H40	1.080271
C14	C18	1.502374
C14	H41	1.100030
C14	H42	1.101079
C15	H43	1.081855
C15	C17	1.382390
C16	H44	1.081633
C16	C17	1.384720
C18	C20	1.389342
C18	C19	1.389787
C19	H45	1.083446
C19	C21	1.386750
C20	C22	1.386552
C20	H46	1.083122
C21	C23	1.386896
C22	H47	1.081891
C22	C23	1.385227
C23	H48	1.081902
C25	C27	1.389475
C25	C26	1.390979
C26	C28	1.387625
C26	H49	1.081840
C27	C29	1.384628
C27	H50	1.081738
C28	C30	1.386831
C28	H51	1.082371
C29	C30	1.388089
C29	H52	1.081506
C30	H53	1.081455

Total SCF energy

	Value	Units
Total Energy	-3928.09274422	Eh
Nuclear Repulsion	3649.20942464	Eh
Electronic Energy	-7577.30216886	Eh
One Electron Energy	-12694.70964755	Eh
Two Electron Energy	5117.40747869	Eh
Potential Energy	-7846.92243832	Eh
Kinetic Energy	3918.82969410	Eh
Virial Ratio	2.00236373
Dispersion correction	-0.033096339	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-63.94318	62.30501	-1.63817
y	23.04745	-22.97090	0.07655
z	-40.52682	40.16789	-0.35893
μ [Debye]			4.26711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09274422	Eh
Final Single Point Energy	-3928.12584056
Nuclear Repulsion	3649.20942464	Eh
Dispersion correction	-0.033096339	Eh

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