Halfenprox_CONF443_octanol

Title:	Halfenprox_CONF443_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418841
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_CONF443_octanol
Br	0.528556	-5.308163	0.449202
F	0.081400	-4.284531	2.891318
F	2.162793	-4.427592	2.394989
O	-2.851145	1.664880	-0.094478
O	1.055054	-2.807634	1.542577
O	2.306087	4.398174	-0.119596
C	-2.627786	-0.021580	-1.799773
C	-2.476695	1.458891	-1.436764
C	-1.682565	-0.823957	-0.913878
C	-2.244560	-0.174900	-3.275734
C	-4.087155	-0.450651	-1.643360
C	-2.134261	-1.618116	0.135612
C	-0.301609	-0.732745	-1.097777
C	-2.343889	2.855113	0.463794
C	-1.261320	-2.300439	0.974124
C	0.586667	-1.416744	-0.286898
C	0.098251	-2.197979	0.745175
C	-0.865834	2.756756	0.745936
C	0.021903	3.656483	0.170206
C	-0.380440	1.735342	1.559149
C	1.388172	3.528815	0.398018
C	0.981021	1.626255	1.791909
C	1.874527	2.514552	1.209570
C	0.974261	-4.086957	1.910594
C	2.061009	5.025523	-1.311955
C	2.255095	6.397677	-1.367328
C	1.688841	4.313372	-2.446654
C	2.073692	7.064466	-2.571533
C	1.499261	4.994086	-3.640088
C	1.688470	6.368865	-3.708923
H	-1.436992	1.765641	-1.611142
H	-3.103228	2.067544	-2.105143
H	-2.945020	0.373008	-3.908191
H	-1.247060	0.207531	-3.494712
H	-2.272708	-1.221551	-3.580773
H	-4.222360	-1.499359	-1.912416
H	-4.716756	0.140235	-2.310580
H	-4.473359	-0.314215	-0.634002
H	-3.192152	-1.719766	0.332662
H	0.108051	-0.114135	-1.885849
H	-2.547686	3.718379	-0.182122
H	-2.893963	3.015652	1.393964
H	-1.665729	-2.883589	1.789819
H	1.653650	-1.336113	-0.450361
H	-0.361788	4.450393	-0.459948
H	-1.063078	1.025701	2.010743
H	1.358522	0.832816	2.424348
H	2.939434	2.422540	1.383124
H	2.548906	6.937772	-0.475628
H	1.548646	3.239907	-2.403229
H	2.226831	8.135310	-2.614585
H	1.208135	4.441355	-4.524311
H	1.541116	6.892346	-4.644493

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	1.955930
F2	C24	1.340916
F3	C24	1.327885
O4	C14	1.409124
O4	C8	1.408679
O5	C24	1.333653
O5	C17	1.386723
O6	C25	1.369434
O6	C21	1.366118
C7	C10	1.532589
C7	C11	1.529158
C7	C9	1.523831
C7	C8	1.531796
C8	H31	1.097946
C8	H32	1.099878
C9	C13	1.396130
C9	C12	1.391455
C10	H34	1.090510
C10	H35	1.090559
C10	H33	1.091260
C11	H37	1.091204
C11	H36	1.091082
C11	H38	1.089299
C12	H39	1.080877
C12	C15	1.389494
C13	C16	1.383623
C13	H40	1.082385
C14	H42	1.092506
C14	C18	1.507954
C14	H41	1.097255
C15	H43	1.081189
C15	C17	1.382515
C16	H44	1.082439
C16	C17	1.383493
C18	C19	1.388903
C18	C20	1.392914
C19	C21	1.391003
C19	H45	1.083792
C20	H46	1.083292
C20	C22	1.385516
C21	C23	1.387043
C22	H47	1.082604
C22	C23	1.388000
C23	H48	1.082873
C25	C27	1.390399
C25	C26	1.386918
C26	H49	1.083123
C26	C28	1.388389
C27	H50	1.083452
C27	C29	1.386938
C28	C30	1.387773
C28	H51	1.082595
C29	C30	1.389444
C29	H52	1.082643
C30	H53	1.082145

Solvation input


CPCM Dielectric	-0.02353292Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
F	1.7300
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3928.11463383	Eh
Nuclear Repulsion	3419.43753384	Eh
Electronic Energy	-7347.55216767	Eh
One Electron Energy	-12235.67303857	Eh
Two Electron Energy	4888.12087090	Eh
Potential Energy	-7846.90358040	Eh
Kinetic Energy	3918.78894656	Eh
Virial Ratio	2.00237974
Dispersion correction	-0.030313843	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.41916	26.50111	-0.91805
y	95.70678	-94.38757	1.31921
z	-33.97172	32.41425	-1.55747
μ [Debye]			5.68865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11463383	Eh
Final Single Point Energy	-3928.14494768
CPCM Dielectric	-0.02353292	Eh
Nuclear Repulsion	3419.43753384	Eh
Dispersion correction	-0.030313843	Eh

Report data

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