Cyhalothrin_CONF106_octanol

Title:	Cyhalothrin_CONF106_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455845
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_CONF106_octanol
Cl	4.765333	-1.689796	0.424373
F	4.819345	-4.682863	0.870940
F	5.862659	-4.129121	-0.922792
F	3.997760	-5.196297	-1.052008
O	-1.470852	-1.224704	0.276069
O	0.105474	0.357995	0.354926
O	-3.140933	4.213685	-0.359475
N	-3.982719	-2.066621	2.238732
C	1.136548	-1.126545	-2.206560
C	1.964909	-1.522675	-1.015894
C	0.450253	-1.620422	-0.951706
C	1.112409	0.335398	-2.579896
C	1.050112	-2.038631	-3.406368
C	2.729939	-2.768606	-0.984593
C	-0.276453	-0.708385	-0.051489
C	3.911671	-2.942305	-0.404579
C	-2.320116	-0.413747	1.085574
C	4.645675	-4.244309	-0.381193
C	-3.059472	0.601985	0.248880
C	-3.245872	-1.351206	1.725051
C	-2.761615	1.949489	0.397155
C	-3.987027	0.178087	-0.695862
C	-3.414456	2.880917	-0.402036
C	-4.624936	1.118437	-1.488278
C	-4.348212	2.468694	-1.343367
C	-2.717683	4.809659	0.799333
C	-3.372427	4.608888	2.008082
C	-1.645856	5.684872	0.707410
C	-2.935335	5.292302	3.133515
C	-1.228502	6.372129	1.838724
C	-1.866608	6.175743	3.055123
H	2.389438	-0.691285	-0.465189
H	0.029052	-2.616710	-1.021721
H	1.879361	0.527521	-3.332108
H	0.149201	0.607386	-3.015527
H	1.305469	1.001039	-1.742405
H	0.179588	-1.776209	-4.009800
H	1.935004	-1.928284	-4.035611
H	0.953667	-3.091180	-3.142566
H	2.287749	-3.631117	-1.468019
H	-1.754023	0.079596	1.881433
H	-2.021979	2.260456	1.124222
H	-4.217436	-0.873651	-0.814932
H	-5.352855	0.800254	-2.222675
H	-4.849935	3.203140	-1.960826
H	-4.217038	3.934253	2.075928
H	-1.149853	5.832586	-0.243824
H	-3.442982	5.137580	4.076843
H	-0.395772	7.059686	1.765267
H	-1.535964	6.709463	3.936372

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	1.727622
F2	C18	1.338031
F3	C18	1.337029
F4	C18	1.332692
O5	C17	1.426253
O5	C15	1.341815
O6	C15	1.203415
O7	C26	1.370095
O7	C23	1.361212
N8	C20	1.148316
C9	C10	1.503591
C9	C12	1.509053
C9	C11	1.513134
C9	C13	1.509606
C10	H32	1.083840
C10	C11	1.519163
C10	C14	1.462393
C11	C15	1.473195
C11	H33	1.083929
C12	H35	1.091568
C12	H36	1.087079
C12	H34	1.091306
C13	H38	1.091401
C13	H37	1.091241
C13	H39	1.089382
C14	C16	1.327810
C14	H40	1.083124
C16	C18	1.494832
C17	H41	1.094185
C17	C20	1.464508
C17	C19	1.509442
C19	C21	1.387974
C19	C22	1.390175
C21	H42	1.082769
C21	C23	1.390132
C22	H43	1.083245
C22	C24	1.385319
C23	C25	1.388500
C24	C25	1.385918
C24	H44	1.081871
C25	H45	1.082771
C26	C27	1.389271
C26	C28	1.386817
C27	C29	1.387337
C27	H46	1.083099
C28	H47	1.082906
C28	C30	1.387940
C29	C31	1.388809
C29	H48	1.082364
C30	C31	1.387578
C30	H49	1.082391
C31	H50	1.082027

Solvation input


CPCM Dielectric	-0.03227192Eh
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	-1928.19015606	Eh
Nuclear Repulsion	3063.78645957	Eh
Electronic Energy	-4991.97661563	Eh
One Electron Energy	-8734.37830370	Eh
Two Electron Energy	3742.40168807	Eh
Potential Energy	-3849.81569107	Eh
Kinetic Energy	1921.62553501	Eh
Virial Ratio	2.00341618
Dispersion correction	-0.024188600	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.93734	36.43581	-0.50152
y	36.23958	-35.12968	1.10990
z	-11.55204	9.94358	-1.60846
μ [Debye]			5.12823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.19015606	Eh
Final Single Point Energy	-1928.21434466
CPCM Dielectric	-0.03227192	Eh
Nuclear Repulsion	3063.78645957	Eh
Dispersion correction	-0.024188600	Eh

Report data

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