Halfenprox_CONF425_octanol

Title:	Halfenprox_CONF425_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460336
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H23BrF2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Halfenprox_CONF425_octanol
Br	2.375630	-3.936789	-0.272617
F	2.484510	-2.514691	1.998565
F	3.969103	-1.944244	0.559610
O	-3.821458	0.965745	0.083883
O	1.976140	-1.238144	0.251807
O	0.190844	4.293507	-0.853756
C	-3.606301	-1.238062	-0.924120
C	-4.301897	-0.359823	0.125019
C	-2.111569	-1.263876	-0.627734
C	-3.912437	-0.690891	-2.317928
C	-4.199516	-2.647244	-0.825173
C	-1.167944	-0.677570	-1.466923
C	-1.639846	-1.857633	0.544202
C	-3.180018	1.407984	1.262083
C	0.187116	-0.698802	-1.165601
C	-0.294412	-1.876714	0.875022
C	0.614864	-1.301758	0.001362
C	-2.597710	2.763127	0.985758
C	-1.436699	2.865064	0.223406
C	-3.234157	3.915049	1.430351
C	-0.915577	4.116042	-0.074001
C	-2.709088	5.162422	1.119957
C	-1.548042	5.270449	0.373501
C	2.688528	-2.270675	0.697247
C	1.196588	3.365256	-0.867128
C	1.692767	2.980284	-2.103537
C	1.758980	2.878019	0.306901
C	2.771490	2.108232	-2.164686
C	2.828456	1.998916	0.230591
C	3.340459	1.611167	-1.001340
H	-5.379168	-0.349555	-0.081337
H	-4.178841	-0.798280	1.122311
H	-3.449483	-1.299110	-3.097168
H	-4.990349	-0.708098	-2.490804
H	-3.579497	0.337929	-2.456351
H	-4.079440	-3.087066	0.165566
H	-3.732435	-3.319734	-1.546009
H	-5.269639	-2.624865	-1.041832
H	-1.471088	-0.193412	-2.384623
H	-2.332032	-2.313609	1.240812
H	-3.889378	1.468159	2.096521
H	-2.387371	0.712180	1.560688
H	0.903548	-0.243362	-1.837788
H	0.010308	-2.330074	1.807743
H	-0.950337	1.962898	-0.130577
H	-4.141001	3.838560	2.017527
H	-3.204374	6.060151	1.466509
H	-1.132194	6.240889	0.133068
H	1.244733	3.369216	-3.009431
H	1.376311	3.185594	1.272228
H	3.161556	1.813383	-3.130308
H	3.268413	1.620903	1.144300
H	4.176734	0.926512	-1.051853

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	1.953069
F2	C24	1.339625
F3	C24	1.328674
O4	C14	1.412507
O4	C8	1.410548
O5	C17	1.385584
O5	C24	1.331178
O6	C25	1.368704
O6	C21	1.365166
C7	C11	1.532152
C7	C10	1.528338
C7	C8	1.534878
C7	C9	1.524052
C8	H31	1.096905
C8	H32	1.096348
C9	C13	1.395888
C9	C12	1.392272
C10	H34	1.091823
C10	H33	1.091546
C10	H35	1.090175
C11	H36	1.090608
C11	H37	1.090877
C11	H38	1.092065
C12	C15	1.388320
C12	H39	1.080962
C13	H40	1.082729
C13	C16	1.385640
C14	H42	1.096174
C14	H41	1.096859
C14	C18	1.500617
C15	C17	1.381422
C15	H43	1.082837
C16	C17	1.385871
C16	H44	1.080906
C18	C19	1.392666
C18	C20	1.389119
C19	H45	1.084323
C19	C21	1.387431
C20	H46	1.083048
C20	C22	1.388518
C21	C23	1.390297
C22	C23	1.384519
C22	H47	1.082277
C23	H48	1.082816
C25	C26	1.386760
C25	C27	1.389974
C26	C28	1.388473
C26	H49	1.082888
C27	H50	1.083002
C27	C29	1.386515
C28	H51	1.082365
C28	C30	1.387146
C29	H52	1.082275
C29	C30	1.389299
C30	H53	1.081970

Solvation input


CPCM Dielectric	-0.02345694Eh
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	-3928.11280278	Eh
Nuclear Repulsion	3553.36068693	Eh
Electronic Energy	-7481.47348971	Eh
One Electron Energy	-12503.73609544	Eh
Two Electron Energy	5022.26260574	Eh
Potential Energy	-7846.91576157	Eh
Kinetic Energy	3918.80295879	Eh
Virial Ratio	2.00237569
Dispersion correction	-0.032415368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-65.78957	64.48234	-1.30723
y	54.42868	-55.13196	-0.70328
z	-6.37859	6.85129	0.47270
μ [Debye]			3.95974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11280278	Eh
Final Single Point Energy	-3928.14521815
CPCM Dielectric	-0.02345694	Eh
Nuclear Repulsion	3553.36068693	Eh
Dispersion correction	-0.032415368	Eh

Report data

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