Halfenprox_CONF335_gas

Title:	Halfenprox_CONF335_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418944
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_CONF335_gas
Br	2.519596	-4.219865	-0.561034
F	4.102983	-2.226666	0.303609
F	2.865040	-1.696753	-1.376396
O	-3.528250	0.970161	0.412638
O	2.045842	-1.788813	0.692817
O	0.276593	4.171623	-0.249178
C	-3.558345	-1.332333	-0.271918
C	-4.094722	-0.273088	0.699638
C	-2.055620	-1.480262	-0.054832
C	-3.880158	-0.931193	-1.715637
C	-4.310679	-2.631988	0.029011
C	-1.532354	-2.474549	0.767878
C	-1.151532	-0.584449	-0.626844
C	-3.829062	1.971279	1.339319
C	-0.170299	-2.587832	0.999964
C	0.212431	-0.674652	-0.402555
C	0.692992	-1.690873	0.403598
C	-3.014768	3.199479	1.042077
C	-1.722490	3.079402	0.543937
C	-3.540138	4.460723	1.293548
C	-0.967696	4.219391	0.305073
C	-2.776329	5.592659	1.054393
C	-1.487198	5.480792	0.562411
C	2.879442	-2.328713	-0.198419
C	1.175561	3.205828	0.088792
C	1.267196	2.666603	1.366312
C	2.070804	2.817660	-0.899764
C	2.258486	1.737959	1.642426
C	3.066201	1.898990	-0.604047
C	3.165400	1.352750	0.666867
H	-5.192744	-0.230920	0.616539
H	-3.862670	-0.580452	1.731688
H	-3.512968	-1.683135	-2.415067
H	-4.960612	-0.852330	-1.849282
H	-3.454192	0.028587	-1.999079
H	-5.364558	-2.524252	-0.230406
H	-4.269587	-2.912552	1.082757
H	-3.912453	-3.462940	-0.553853
H	-2.184290	-3.192103	1.245692
H	-1.505162	0.212899	-1.264027
H	-4.899589	2.222678	1.323686
H	-3.606739	1.627243	2.361486
H	0.213721	-3.368679	1.642380
H	0.883839	0.056220	-0.833443
H	-1.311416	2.099133	0.341209
H	-4.551522	4.561514	1.667947
H	-3.189965	6.573500	1.248026
H	-0.885772	6.358178	0.364966
H	0.578236	2.969085	2.143471
H	1.990247	3.249640	-1.888617
H	2.323736	1.316913	2.636586
H	3.765822	1.606758	-1.375847
H	3.936968	0.630968	0.894256

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	1.958937
F2	C24	1.326461
F3	C24	1.336866
O4	C14	1.396948
O4	C8	1.396040
O5	C17	1.386882
O5	C24	1.334422
O6	C21	1.362986
O6	C25	1.362031
C7	C9	1.525514
C7	C10	1.532580
C7	C11	1.531557
C7	C8	1.534152
C8	H31	1.101969
C8	H32	1.101566
C9	C12	1.392575
C9	C13	1.395369
C10	H33	1.090618
C10	H34	1.091541
C10	H35	1.087642
C11	H37	1.091231
C11	H36	1.090672
C11	H38	1.090319
C12	H39	1.080838
C12	C15	1.386323
C13	C16	1.385221
C13	H40	1.080195
C14	H42	1.101187
C14	H41	1.099761
C14	C18	1.503297
C15	C17	1.380384
C15	H43	1.081615
C16	H44	1.081955
C16	C17	1.383303
C18	C19	1.390160
C18	C20	1.389240
C19	C21	1.387928
C19	H45	1.082131
C20	H46	1.083158
C20	C22	1.386318
C21	C23	1.388250
C22	C23	1.384348
C22	H47	1.081960
C23	H48	1.081898
C25	C27	1.389020
C25	C26	1.389683
C26	H49	1.081729
C26	C28	1.386100
C27	C29	1.386441
C27	H50	1.082094
C28	C30	1.386576
C28	H51	1.081615
C29	C30	1.386882
C29	H52	1.081917
C30	H53	1.080737

Total SCF energy

	Value	Units
Total Energy	-3928.09276620	Eh
Nuclear Repulsion	3532.31540565	Eh
Electronic Energy	-7460.40817185	Eh
One Electron Energy	-12460.81808459	Eh
Two Electron Energy	5000.40991273	Eh
Potential Energy	-7846.93570432	Eh
Kinetic Energy	3918.84293812	Eh
Virial Ratio	2.00236035
Dispersion correction	-0.031876696	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-70.51767	69.00302	-1.51464
y	57.68746	-57.73509	-0.04763
z	11.54091	-10.95608	0.58483
μ [Debye]			4.12871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.0927662	Eh
Final Single Point Energy	-3928.1246429
Nuclear Repulsion	3532.31540565	Eh
Dispersion correction	-0.031876696	Eh

Report data

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