Halfenprox_CONF146_octanol

Title:	Halfenprox_CONF146_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412096
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_CONF146_octanol
Br	2.536831	-3.034990	0.673671
F	2.418647	-0.837264	-0.876271
F	2.854314	-2.638567	-1.961993
O	-4.390824	0.645859	-0.555903
O	0.828954	-2.307064	-1.389182
O	0.307720	3.831934	-0.038377
C	-3.965085	-0.829461	1.304091
C	-4.222942	0.609783	0.843265
C	-2.668253	-1.293586	0.655216
C	-5.157311	-1.712767	0.937308
C	-3.834792	-0.816781	2.830899
C	-1.457400	-0.706089	1.019052
C	-2.632833	-2.243897	-0.360892
C	-3.988224	1.853838	-1.164337
C	-0.262382	-1.018137	0.391245
C	-1.447919	-2.582219	-0.996446
C	-0.271922	-1.956906	-0.627563
C	-2.492751	1.926958	-1.336617
C	-1.735245	2.827309	-0.599589
C	-1.849878	1.052334	-2.210969
C	-0.353712	2.871047	-0.750094
C	-0.472988	1.100642	-2.351986
C	0.288395	2.009904	-1.628052
C	2.088838	-2.129932	-1.005152
C	1.570298	3.597728	0.434186
C	1.898880	2.421424	1.097316
C	2.505814	4.611542	0.286693
C	3.180014	2.263790	1.605025
C	3.780157	4.446489	0.811745
C	4.125207	3.272004	1.465796
H	-5.121669	1.000625	1.341510
H	-3.384553	1.241822	1.161476
H	-5.364819	-1.737227	-0.132286
H	-5.005918	-2.741514	1.269923
H	-6.056345	-1.340033	1.431619
H	-3.598395	-1.812023	3.210180
H	-4.773691	-0.502364	3.290797
H	-3.059711	-0.135127	3.183190
H	-1.427139	0.044741	1.798339
H	-3.536895	-2.739826	-0.685144
H	-4.474585	1.881414	-2.142224
H	-4.348924	2.724574	-0.603178
H	0.631439	-0.500187	0.703749
H	-1.444669	-3.318412	-1.790410
H	-2.218168	3.511242	0.089271
H	-2.426071	0.339875	-2.788853
H	0.023506	0.427473	-3.039199
H	1.362161	2.045292	-1.761779
H	1.162231	1.639108	1.228471
H	2.235220	5.525048	-0.228175
H	3.435861	1.346511	2.119951
H	4.506856	5.241045	0.700794
H	5.121522	3.144355	1.868200

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	1.959151
F2	C24	1.340289
F3	C24	1.326728
O4	C8	1.409666
O4	C14	1.411202
O5	C17	1.383691
O5	C24	1.328970
O6	C25	1.368310
O6	C21	1.366505
C7	C11	1.532410
C7	C9	1.522572
C7	C10	1.528451
C7	C8	1.533060
C8	H32	1.097100
C8	H31	1.099416
C9	C12	1.394164
C9	C13	1.391697
C10	H33	1.089812
C10	H35	1.091575
C10	H34	1.091729
C11	H38	1.090647
C11	H36	1.090983
C11	H37	1.091740
C12	C15	1.385490
C12	H39	1.082566
C13	C16	1.386511
C13	H40	1.080932
C14	C18	1.507138
C14	H41	1.092506
C14	H42	1.096898
C15	C17	1.385405
C15	H43	1.079281
C16	H44	1.082760
C16	C17	1.382049
C18	C19	1.388401
C18	C20	1.393824
C19	H45	1.084208
C19	C21	1.390395
C20	H46	1.083303
C20	C22	1.384935
C21	C23	1.387328
C22	C23	1.389439
C22	H47	1.082555
C23	H48	1.082640
C25	C27	1.387358
C25	C26	1.389748
C26	C28	1.387055
C26	H49	1.082530
C27	H50	1.082960
C27	C29	1.388118
C28	C30	1.388982
C28	H51	1.082593
C29	H52	1.082461
C29	C30	1.387897
C30	H53	1.082066

Solvation input


CPCM Dielectric	-0.02390224Eh
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	-3928.11310668	Eh
Nuclear Repulsion	3605.57611717	Eh
Electronic Energy	-7533.68922385	Eh
One Electron Energy	-12608.06614020	Eh
Two Electron Energy	5074.37691635	Eh
Potential Energy	-7846.91213200	Eh
Kinetic Energy	3918.79902533	Eh
Virial Ratio	2.00237677
Dispersion correction	-0.033729302	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-64.00499	63.22906	-0.77593
y	46.28505	-45.92976	0.35529
z	6.24054	-5.47150	0.76904
μ [Debye]			2.91999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11310668	Eh
Final Single Point Energy	-3928.14683598
CPCM Dielectric	-0.02390224	Eh
Nuclear Repulsion	3605.57611717	Eh
Dispersion correction	-0.033729302	Eh

Report data

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