Cyfluthrin_CONF78_octanol

Title:	Cyfluthrin_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455180
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_CONF78_octanol
Cl	-3.120153	5.684425	-0.383564
Cl	-5.498786	4.468476	-1.471933
F	4.417823	-2.276624	2.649272
O	0.305425	0.418893	-1.247833
O	0.751237	2.250309	-0.046752
O	2.346181	-3.503149	1.593598
N	1.833364	-1.199409	-3.681404
C	-2.068094	1.603702	1.186860
C	-2.210197	2.710613	0.183275
C	-1.496911	1.427625	-0.207794
C	-3.251929	0.728196	1.521012
C	-1.162559	1.842686	2.369474
C	-3.497086	3.012204	-0.455672
C	-0.046905	1.451002	-0.461820
C	-3.963768	4.224398	-0.727864
C	1.692722	0.264610	-1.521236
C	2.425269	-0.410232	-0.387925
C	1.756033	-0.550987	-2.736603
C	2.006031	-1.664512	0.048307
C	3.501046	0.221173	0.213500
C	2.686731	-2.299906	1.072236
C	4.179712	-0.405164	1.250324
C	3.771472	-1.652859	1.660359
C	1.788421	-4.481651	0.810638
C	2.248270	-4.760943	-0.469892
C	0.775863	-5.235644	1.384769
C	1.669230	-5.802987	-1.179947
C	0.216320	-6.282970	0.667143
C	0.653693	-6.565900	-0.619268
H	-1.556236	3.558838	0.352491
H	-2.050562	0.745693	-0.842970
H	-3.858614	0.475461	0.652597
H	-2.908990	-0.210532	1.959230
H	-3.898021	1.218678	2.251326
H	-0.369762	2.559816	2.171768
H	-1.751508	2.230219	3.202318
H	-0.701321	0.909717	2.699119
H	-4.129903	2.178002	-0.734090
H	2.161473	1.226456	-1.752107
H	1.154380	-2.149261	-0.414809
H	3.820010	1.199250	-0.121467
H	5.023327	0.072410	1.731211
H	3.048907	-4.182509	-0.913843
H	0.436450	-5.008925	2.387802
H	2.022699	-6.020208	-2.179642
H	-0.570482	-6.873935	1.117890
H	0.210154	-7.377837	-1.180245

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	C15	1.721019
Cl2	C15	1.723222
F3	C23	1.335965
O4	C14	1.344322
O4	C16	1.422373
O5	C14	1.203413
O6	C21	1.354838
O6	C24	1.371710
N7	C18	1.148512
C8	C9	1.500876
C8	C12	1.508537
C8	C11	1.509846
C8	C10	1.517337
C9	H30	1.084336
C9	C13	1.468092
C9	C10	1.519135
C10	C14	1.472275
C10	H31	1.083978
C11	H33	1.091262
C11	H34	1.091497
C11	H32	1.089076
C12	H35	1.087148
C12	H36	1.091179
C12	H37	1.091713
C13	C15	1.327138
C13	H38	1.083451
C16	C18	1.465034
C16	H39	1.094613
C16	C17	1.508784
C17	C19	1.392579
C17	C20	1.384803
C19	H40	1.083867
C19	C21	1.384019
C20	H41	1.081931
C20	C22	1.388485
C21	C23	1.393277
C22	C23	1.375330
C22	H42	1.082135
C24	C26	1.386869
C24	C25	1.388964
C25	H43	1.082912
C25	C27	1.387559
C26	H44	1.082903
C26	C28	1.387432
C27	H45	1.082366
C27	C29	1.388421
C28	H46	1.082345
C28	C29	1.387875
C29	H47	1.081972

Solvation input


CPCM Dielectric	-0.03163920Eh
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	-2149.93947726	Eh
Nuclear Repulsion	2877.36351641	Eh
Electronic Energy	-5027.30299367	Eh
One Electron Energy	-8667.82842825	Eh
Two Electron Energy	3640.52543458	Eh
Potential Energy	-4293.39619593	Eh
Kinetic Energy	2143.45671867	Eh
Virial Ratio	2.00302444
Dispersion correction	-0.023512225	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.02106	-4.68375	-0.66269
y	-26.00606	25.59101	-0.41505
z	10.02603	-9.11628	0.90975
μ [Debye]			3.04917

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93947726	Eh
Final Single Point Energy	-2149.96298949
CPCM Dielectric	-0.0316392	Eh
Nuclear Repulsion	2877.36351641	Eh
Dispersion correction	-0.023512225	Eh

Report data

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