Cyhalothrin_CONF69_octanol

Title:	Cyhalothrin_CONF69_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455986
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_CONF69_octanol
Cl	2.630026	-4.942541	-1.737449
F	5.486857	-4.834622	-0.894731
F	5.619190	-2.693066	-0.706134
F	5.205558	-3.588631	-2.619896
O	-0.608158	0.308433	-0.860065
O	-1.292235	-1.819355	-0.779055
O	-3.427863	3.357155	2.388454
N	-1.360067	2.824979	-2.853722
C	1.003393	-2.061389	1.338700
C	1.485300	-2.583753	0.013470
C	0.852444	-1.205307	0.100404
C	-0.186694	-2.747189	1.962714
C	1.995668	-1.566761	2.364222
C	2.909587	-2.670506	-0.304782
C	-0.454365	-0.987514	-0.546122
C	3.489268	-3.624888	-1.023484
C	-1.858826	0.694548	-1.426428
C	4.955611	-3.679623	-1.308940
C	-2.874333	0.992273	-0.351182
C	-1.566766	1.887565	-2.223525
C	-2.657007	2.061568	0.510842
C	-3.992036	0.183059	-0.207576
C	-3.586316	2.332690	1.503682
C	-4.901958	0.454367	0.805615
C	-4.710045	1.529286	1.657273
C	-2.852620	4.530475	1.971026
C	-3.259139	5.164168	0.802076
C	-1.883926	5.095172	2.787074
C	-2.676166	6.372518	0.450515
C	-1.318084	6.311371	2.428571
C	-1.704439	6.950073	1.258274
H	0.852628	-3.344976	-0.428002
H	1.529020	-0.360434	0.041008
H	0.163783	-3.522688	2.646282
H	-0.780981	-2.039816	2.544414
H	-0.841736	-3.225732	1.238894
H	1.490085	-0.933011	3.094781
H	2.437401	-2.406540	2.903933
H	2.806773	-0.979149	1.935727
H	3.549268	-1.885812	0.080246
H	-2.237792	-0.072932	-2.107834
H	-1.774636	2.682320	0.403512
H	-4.154575	-0.649724	-0.879343
H	-5.776275	-0.171325	0.926469
H	-5.426477	1.750710	2.438417
H	-4.023773	4.726681	0.171512
H	-1.579465	4.589803	3.695490
H	-2.990538	6.866355	-0.460308
H	-0.563561	6.754380	3.066133
H	-1.255462	7.894031	0.978578

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	1.727499
F2	C18	1.337092
F3	C18	1.333044
F4	C18	1.337669
O5	C15	1.342271
O5	C17	1.426192
O6	C15	1.203430
O7	C23	1.362886
O7	C26	1.371798
N8	C20	1.148311
C9	C13	1.510285
C9	C11	1.512957
C9	C10	1.503773
C9	C12	1.508649
C10	H32	1.083804
C10	C14	1.461986
C10	C11	1.519269
C11	H33	1.084017
C11	C15	1.474171
C12	H34	1.091558
C12	H36	1.087198
C12	H35	1.091755
C13	H38	1.091625
C13	H37	1.091316
C13	H39	1.089398
C14	C16	1.327934
C14	H40	1.083136
C16	C18	1.494872
C17	C20	1.464224
C17	H41	1.094054
C17	C19	1.508658
C19	C22	1.387339
C19	C21	1.390578
C21	C23	1.386670
C21	H42	1.084173
C22	C24	1.388568
C22	H43	1.082228
C23	C25	1.389897
C24	C25	1.384775
C24	H44	1.081909
C25	H45	1.082815
C26	C28	1.386789
C26	C27	1.390420
C27	C29	1.386926
C27	H46	1.083361
C28	C30	1.388467
C28	H47	1.083196
C29	C31	1.389352
C29	H48	1.082730
C30	C31	1.388094
C30	H49	1.082611
C31	H50	1.082066

Solvation input


CPCM Dielectric	-0.03226886Eh
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	-1928.18994232	Eh
Nuclear Repulsion	3059.92413763	Eh
Electronic Energy	-4988.11407995	Eh
One Electron Energy	-8726.72573406	Eh
Two Electron Energy	3738.61165411	Eh
Potential Energy	-3849.80107489	Eh
Kinetic Energy	1921.61113257	Eh
Virial Ratio	2.00342359
Dispersion correction	-0.024328961	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.98468	35.19843	-0.78624
y	32.29315	-32.06126	0.23189
z	27.04023	-25.08919	1.95104
μ [Debye]			5.37907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18994232	Eh
Final Single Point Energy	-1928.21427128
CPCM Dielectric	-0.03226886	Eh
Nuclear Repulsion	3059.92413763	Eh
Dispersion correction	-0.024328961	Eh

Report data

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