Cyhalothrin_CONF226_octanol

Title:	Cyhalothrin_CONF226_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455916
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_CONF226_octanol
Cl	2.852770	-5.674217	-1.321252
F	5.641567	-3.357629	-2.703784
F	4.549742	-4.935349	-3.678241
F	5.770145	-5.376179	-1.968229
O	-0.079245	0.083532	-0.097352
O	-0.597288	-2.081402	-0.261617
O	-3.872540	3.755134	2.374575
N	-2.405781	0.080298	-2.546434
C	2.375024	-2.019294	1.069685
C	2.269487	-2.798357	-0.219866
C	1.702659	-1.401858	-0.134786
C	1.546880	-2.505696	2.232598
C	3.693220	-1.414649	1.483504
C	3.433196	-3.050449	-1.073501
C	0.237243	-1.219771	-0.176879
C	3.760604	-4.228527	-1.593852
C	-1.457213	0.417006	-0.129623
C	4.936940	-4.467167	-2.486377
C	-1.620974	1.861526	0.275976
C	-1.980957	0.213262	-1.487434
C	-2.661274	2.191934	1.130167
C	-0.778759	2.848291	-0.224568
C	-2.859476	3.517427	1.496637
C	-0.981830	4.163973	0.159717
C	-2.014152	4.510887	1.020430
C	-4.536364	4.955201	2.354929
C	-5.080230	5.463555	1.181912
C	-4.706501	5.615184	3.562292
C	-5.798896	6.649164	1.228985
C	-5.437213	6.795109	3.596200
C	-5.981475	7.318660	2.432169
H	1.531099	-3.591424	-0.194542
H	2.263993	-0.606127	-0.613425
H	2.119669	-3.226898	2.818107
H	1.285950	-1.676967	2.893751
H	0.623992	-2.996971	1.927585
H	4.319427	-2.159707	1.977275
H	4.256956	-1.004696	0.646323
H	3.525539	-0.600855	2.191290
H	4.075569	-2.208420	-1.303645
H	-2.034314	-0.222380	0.544986
H	-3.321942	1.424917	1.516899
H	0.027111	2.603621	-0.904123
H	-0.324251	4.938422	-0.212697
H	-2.146193	5.544626	1.313645
H	-4.953893	4.940427	0.241877
H	-4.277137	5.204312	4.467535
H	-6.226057	7.046088	0.317036
H	-5.574537	7.307701	4.539644
H	-6.548411	8.239881	2.461881

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	1.728726
F2	C18	1.332231
F3	C18	1.337780
F4	C18	1.337539
O5	C15	1.343536
O5	C17	1.418112
O6	C15	1.202510
O7	C23	1.361462
O7	C26	1.371572
N8	C20	1.148754
C9	C13	1.508139
C9	C11	1.511308
C9	C12	1.508236
C9	C10	1.510304
C10	C14	1.465081
C10	H32	1.083888
C10	C11	1.509550
C11	C15	1.477285
C11	H33	1.085071
C12	H34	1.091348
C12	H36	1.089085
C12	H35	1.091787
C13	H38	1.089372
C13	H39	1.091485
C13	H37	1.091355
C14	H40	1.083800
C14	C16	1.328845
C16	C18	1.495766
C17	C19	1.509293
C17	C20	1.469514
C17	H41	1.094055
C19	C21	1.386014
C19	C22	1.390531
C21	C23	1.389430
C21	H42	1.083678
C22	C24	1.385616
C22	H43	1.082167
C23	C25	1.388635
C24	H44	1.082069
C24	C25	1.388116
C25	H45	1.082602
C26	C27	1.389310
C26	C28	1.386452
C27	H46	1.083185
C27	C29	1.387215
C28	C30	1.388277
C28	H47	1.082882
C29	C31	1.388961
C29	H48	1.082435
C30	C31	1.387550
C30	H49	1.082449
C31	H50	1.082103

Solvation input


CPCM Dielectric	-0.03548970Eh
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	-1928.18990171	Eh
Nuclear Repulsion	2950.28242055	Eh
Electronic Energy	-4878.47232226	Eh
One Electron Energy	-8507.31171286	Eh
Two Electron Energy	3628.83939060	Eh
Potential Energy	-3849.78845976	Eh
Kinetic Energy	1921.59855806	Eh
Virial Ratio	2.00343014
Dispersion correction	-0.023223242	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.07270	30.74741	0.67471
y	47.50565	-44.66345	2.84220
z	32.49579	-29.90222	2.59356
μ [Debye]			9.92926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18990171	Eh
Final Single Point Energy	-1928.21312495
CPCM Dielectric	-0.0354897	Eh
Nuclear Repulsion	2950.28242055	Eh
Dispersion correction	-0.023223242	Eh

Report data

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