Halfenprox_CONF62_gas

Title:	Halfenprox_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418929
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_CONF62_gas
Br	2.186449	-4.025247	-0.906643
F	3.979991	-2.037206	-0.615423
F	2.503640	-1.667604	-2.132932
O	-3.561273	0.850387	1.489923
O	2.036264	-1.420635	0.029296
O	0.557039	2.899600	-0.789816
C	-3.655387	-1.216395	0.289954
C	-4.089956	0.250268	0.339241
C	-2.133867	-1.285709	0.230448
C	-4.243367	-1.844710	-0.979627
C	-4.232250	-1.948903	1.502053
C	-1.448084	-0.648334	-0.803682
C	-1.375167	-1.965955	1.175845
C	-3.723615	2.239599	1.534015
C	-0.068134	-0.683018	-0.901407
C	0.008106	-2.024082	1.090642
C	0.651404	-1.389372	0.047347
C	-2.859670	2.972026	0.535091
C	-1.534327	2.587131	0.360804
C	-3.370070	4.029513	-0.207347
C	-0.731329	3.271455	-0.540910
C	-2.560612	4.706160	-1.107853
C	-1.237302	4.335345	-1.275866
C	2.686395	-2.135955	-0.890322
C	1.424741	2.662275	0.235855
C	2.477428	1.798312	-0.032001
C	1.320930	3.277736	1.477435
C	3.419176	1.537226	0.948827
C	2.270949	3.005193	2.450489
C	3.320367	2.135398	2.196409
H	-3.757032	0.771782	-0.568399
H	-5.190576	0.302368	0.345190
H	-3.950521	-2.891625	-1.060820
H	-5.334411	-1.804700	-0.963214
H	-3.907279	-1.340213	-1.886163
H	-3.997878	-3.014167	1.474266
H	-5.319778	-1.859389	1.502765
H	-3.871002	-1.542189	2.445481
H	-1.990864	-0.087353	-1.553719
H	-1.853458	-2.465252	2.006093
H	-4.775646	2.527495	1.389377
H	-3.451427	2.543212	2.548172
H	0.426968	-0.146737	-1.698042
H	0.582988	-2.556628	1.836272
H	-1.135117	1.748051	0.918198
H	-4.406305	4.321932	-0.087828
H	-2.962462	5.528416	-1.684963
H	-0.595676	4.854595	-1.975295
H	2.554556	1.336579	-1.007328
H	0.513050	3.965450	1.689432
H	4.227156	0.850368	0.735404
H	2.186933	3.485701	3.416443
H	4.053996	1.925675	2.962747

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	1.954389
F2	C24	1.326164
F3	C24	1.340459
O4	C8	1.401327
O4	C14	1.399360
O5	C17	1.385330
O5	C24	1.334185
O6	C25	1.364269
O6	C21	1.363863
C7	C8	1.530484
C7	C9	1.524260
C7	C11	1.529223
C7	C10	1.533733
C8	H31	1.098465
C8	H32	1.101868
C9	C13	1.390013
C9	C12	1.394980
C10	H35	1.090541
C10	H34	1.091901
C10	H33	1.090129
C11	H38	1.089024
C11	H37	1.091206
C11	H36	1.091096
C12	H39	1.082527
C12	C15	1.383841
C13	C16	1.387113
C13	H40	1.080450
C14	H41	1.100261
C14	C18	1.510198
C14	H42	1.093061
C15	H43	1.080440
C15	C17	1.384487
C16	C17	1.380273
C16	H44	1.081692
C18	C19	1.391062
C18	C20	1.389245
C19	H45	1.083564
C19	C21	1.387874
C20	C22	1.387078
C20	H46	1.083317
C21	C23	1.388536
C22	H47	1.081963
C22	C23	1.384515
C23	H48	1.081899
C25	C27	1.389637
C25	C26	1.387922
C26	C28	1.384586
C26	H49	1.081854
C27	C29	1.386957
C27	H50	1.081926
C28	H51	1.081737
C28	C30	1.387095
C29	C30	1.386499
C29	H52	1.082134
C30	H53	1.081420

Total SCF energy

	Value	Units
Total Energy	-3928.09267784	Eh
Nuclear Repulsion	3586.48058904	Eh
Electronic Energy	-7514.57326688	Eh
One Electron Energy	-12569.25749904	Eh
Two Electron Energy	5054.68423216	Eh
Potential Energy	-7846.94377311	Eh
Kinetic Energy	3918.85109528	Eh
Virial Ratio	2.00235824
Dispersion correction	-0.033037385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-65.76362	64.27917	-1.48445
y	57.46168	-57.05037	0.41132
z	21.31075	-20.97418	0.33657
μ [Debye]			4.00771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09267784	Eh
Final Single Point Energy	-3928.12571522
Nuclear Repulsion	3586.48058904	Eh
Dispersion correction	-0.033037385	Eh

Report data

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