Halfenprox_CONF94_gas

Title:	Halfenprox_CONF94_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412105
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_CONF94_gas
Br	1.683584	-1.438262	2.132456
F	2.905603	-1.099724	-0.222204
F	3.474461	-2.916329	0.771639
O	-3.794682	0.068234	0.700146
O	1.584545	-2.885981	-0.235568
O	0.944820	1.943571	0.761067
C	-3.764873	-1.230726	-1.307897
C	-3.983614	0.150737	-0.685479
C	-2.337777	-1.680824	-1.017740
C	-3.976848	-1.108282	-2.822094
C	-4.810742	-2.201007	-0.756408
C	-1.258472	-0.939556	-1.498882
C	-2.047049	-2.817157	-0.271438
C	-3.841371	1.304466	1.356062
C	0.055289	-1.300318	-1.252229
C	-0.739736	-3.195957	-0.007356
C	0.302796	-2.433641	-0.495021
C	-2.670825	2.197920	1.026934
C	-1.383653	1.666751	1.000421
C	-2.859187	3.544390	0.748146
C	-0.306518	2.487532	0.714935
C	-1.771783	4.360598	0.464174
C	-0.490262	3.840199	0.445339
C	2.440551	-2.142637	0.474305
C	1.776024	2.066708	-0.308998
C	3.139540	2.022906	-0.047389
C	1.316650	2.183817	-1.616159
C	4.041117	2.092803	-1.095272
C	2.233460	2.257256	-2.655464
C	3.595909	2.213605	-2.404552
H	-3.293415	0.875934	-1.138282
H	-5.003480	0.497012	-0.918844
H	-3.823547	-2.070270	-3.311518
H	-4.994830	-0.781331	-3.043376
H	-3.295566	-0.393128	-3.284313
H	-4.714414	-3.189927	-1.207358
H	-5.812021	-1.835711	-0.991251
H	-4.750745	-2.308990	0.325600
H	-1.431586	-0.044420	-2.083470
H	-2.842614	-3.427770	0.130364
H	-4.780185	1.837010	1.142037
H	-3.842892	1.078095	2.425433
H	0.860767	-0.699605	-1.651601
H	-0.531130	-4.079356	0.581493
H	-1.213142	0.614429	1.195199
H	-3.859461	3.960524	0.751097
H	-1.925036	5.410989	0.253269
H	0.359871	4.473844	0.226748
H	3.480328	1.921367	0.974463
H	0.255254	2.218041	-1.826535
H	5.101823	2.054789	-0.884824
H	1.872188	2.347922	-3.671616
H	4.303714	2.271570	-3.220112

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	1.954126
F2	C24	1.337560
F3	C24	1.325133
O4	C8	1.400878
O4	C14	1.400241
O5	C24	1.337620
O5	C17	1.383766
O6	C25	1.360552
O6	C21	1.365236
C7	C10	1.533857
C7	C11	1.529519
C7	C9	1.524265
C7	C8	1.530912
C8	H32	1.102040
C8	H31	1.098779
C9	C12	1.394946
C9	C13	1.390231
C10	H34	1.091856
C10	H33	1.090164
C10	H35	1.090521
C11	H36	1.091145
C11	H37	1.091399
C11	H38	1.089037
C12	C15	1.384541
C12	H39	1.083042
C13	H40	1.080378
C13	C16	1.386469
C14	C18	1.508895
C14	H41	1.100355
C14	H42	1.093069
C15	H43	1.081272
C15	C17	1.385296
C16	C17	1.380513
C16	H44	1.081967
C18	C19	1.392715
C18	C20	1.387870
C19	H45	1.083695
C19	C21	1.383981
C20	H46	1.083386
C20	C22	1.388986
C21	C23	1.391457
C22	H47	1.082261
C22	C23	1.383281
C23	H48	1.082596
C25	C26	1.389077
C25	C27	1.390471
C26	C28	1.384119
C26	H49	1.081956
C27	C29	1.387836
C27	H50	1.082585
C28	H51	1.082049
C28	C30	1.388171
C29	C30	1.386048
C29	H52	1.082267
C30	H53	1.081428

Total SCF energy

	Value	Units
Total Energy	-3928.09201052	Eh
Nuclear Repulsion	3695.26042855	Eh
Electronic Energy	-7623.35243906	Eh
One Electron Energy	-12787.11483580	Eh
Two Electron Energy	5163.76239674	Eh
Potential Energy	-7846.92822480	Eh
Kinetic Energy	3918.83621428	Eh
Virial Ratio	2.00236187
Dispersion correction	-0.034098855	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-58.69112	57.42191	-1.26921
y	27.88026	-27.16923	0.71103
z	-39.13717	38.47566	-0.66151
μ [Debye]			4.06215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09201052	Eh
Final Single Point Energy	-3928.12610937
Nuclear Repulsion	3695.26042855	Eh
Dispersion correction	-0.034098855	Eh

Report data

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