Cyhalothrin_CONF53_octanol

Title:	Cyhalothrin_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455975
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_CONF53_octanol
Cl	2.452145	-4.129756	-0.285155
F	4.421906	-3.781152	-2.582967
F	5.383275	-3.715438	-0.665671
F	5.238247	-1.926948	-1.854733
O	-1.370705	-0.865631	-0.275412
O	-1.168596	0.724131	-1.823633
O	-3.312659	3.086856	2.149687
N	-3.182881	-1.778032	-2.987365
C	1.367399	0.108709	0.762603
C	1.511752	-1.126087	-0.085218
C	0.768962	0.088765	-0.626724
C	0.516041	0.016286	2.005538
C	2.550364	1.030407	0.946264
C	2.785580	-1.485016	-0.709849
C	-0.663643	0.038479	-0.973239
C	3.272295	-2.714053	-0.840108
C	-2.758885	-0.963538	-0.537123
C	4.583617	-3.029351	-1.488918
C	-3.541115	0.286542	-0.182501
C	-2.985719	-1.391860	-1.923944
C	-3.069448	1.101680	0.834935
C	-4.739063	0.589961	-0.817116
C	-3.768306	2.252036	1.169952
C	-5.449564	1.719328	-0.437355
C	-4.964349	2.568212	0.544920
C	-1.985588	3.424940	2.172424
C	-1.260945	3.659911	1.008842
C	-1.393901	3.577832	3.418111
C	0.062935	4.061835	1.107185
C	-0.069996	3.985921	3.499632
C	0.664526	4.228924	2.347755
H	0.884477	-1.956489	0.215761
H	1.312266	0.685064	-1.351004
H	1.151094	-0.237658	2.856229
H	0.048417	0.978665	2.225068
H	-0.262051	-0.740856	1.948193
H	3.120531	1.192031	0.032481
H	2.208284	2.007583	1.289769
H	3.229728	0.632742	1.702298
H	3.385379	-0.674325	-1.105411
H	-3.094544	-1.787257	0.099780
H	-2.155636	0.862502	1.363682
H	-5.127333	-0.038824	-1.608278
H	-6.382435	1.954238	-0.932615
H	-5.503153	3.465923	0.820104
H	-1.716912	3.541853	0.033752
H	-1.968647	3.385451	4.315396
H	0.624530	4.251359	0.201405
H	0.388036	4.108928	4.472588
H	1.696414	4.547457	2.414433

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.727667
F2	C18	1.337273
F3	C18	1.337125
F4	C18	1.333287
O5	C17	1.416023
O5	C15	1.343248
O6	C15	1.203439
O7	C23	1.365437
O7	C26	1.369648
N8	C20	1.148419
C9	C11	1.512863
C9	C13	1.510849
C9	C10	1.504779
C9	C12	1.509384
C10	C11	1.523427
C10	H32	1.083342
C10	C14	1.463431
C11	H33	1.084128
C11	C15	1.474774
C12	H35	1.092263
C12	H34	1.091538
C12	H36	1.087189
C13	H37	1.089134
C13	H38	1.090820
C13	H39	1.091449
C14	H40	1.083258
C14	C16	1.328304
C16	C18	1.496640
C17	C19	1.516687
C17	H41	1.093995
C17	C20	1.469077
C19	C21	1.386397
C19	C22	1.389201
C21	C23	1.387068
C21	H42	1.082512
C22	H43	1.082618
C22	C24	1.387263
C23	C25	1.386056
C24	C25	1.385966
C24	H44	1.081995
C25	H45	1.082553
C26	C28	1.387518
C26	C27	1.390770
C27	H46	1.082887
C27	C29	1.387037
C28	H47	1.082804
C28	C30	1.387770
C29	C31	1.388828
C29	H48	1.082472
C30	C31	1.387586
C30	H49	1.082390
C31	H50	1.081990

Solvation input


CPCM Dielectric	-0.03584204Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1928.18486558	Eh
Nuclear Repulsion	3233.53988410	Eh
Electronic Energy	-5161.72474968	Eh
One Electron Energy	-9073.30729936	Eh
Two Electron Energy	3911.58254968	Eh
Potential Energy	-3849.79415007	Eh
Kinetic Energy	1921.60928449	Eh
Virial Ratio	2.00342191
Dispersion correction	-0.029982933	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.09108	25.24411	0.15303
y	39.24197	-37.91300	1.32896
z	22.74596	-20.07674	2.66923
μ [Debye]			7.58901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18486558	Eh
Final Single Point Energy	-1928.21484852
CPCM Dielectric	-0.03584204	Eh
Nuclear Repulsion	3233.5398841	Eh
Dispersion correction	-0.029982933	Eh

Report data

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