Cyfluthrin_CONF168_octanol

Title:	Cyfluthrin_CONF168_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455061
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_CONF168_octanol
Cl	-2.764573	-0.380874	-0.482412
Cl	-4.742152	0.194399	1.532895
F	2.876905	-2.970992	1.779587
O	1.015217	2.516194	-0.586787
O	1.537711	3.079472	1.506793
O	0.456501	-2.269062	0.742658
N	2.638785	1.709060	-3.342130
C	-1.597690	4.049800	-0.166147
C	-1.797600	2.576663	0.022213
C	-0.713195	3.304469	0.812232
C	-2.565500	5.028481	0.456955
C	-1.067887	4.532061	-1.495425
C	-2.933274	2.011291	0.760334
C	0.712103	2.977728	0.636382
C	-3.409834	0.781208	0.612396
C	2.316788	1.984779	-0.764497
C	2.474781	0.644515	-0.083836
C	2.478448	1.843661	-2.213181
C	1.401474	-0.237506	-0.037254
C	3.689525	0.295299	0.484302
C	1.536277	-1.452570	0.605725
C	3.840363	-0.935699	1.106892
C	2.762289	-1.790794	1.166804
C	0.432885	-3.475630	0.094951
C	-0.485090	-4.403554	0.570090
C	1.238907	-3.768052	-0.996094
C	-0.592556	-5.635632	-0.054056
C	1.121165	-5.010349	-1.607003
C	0.211576	-5.948382	-1.143107
H	-1.429851	1.967697	-0.794958
H	-0.939751	3.496945	1.854686
H	-2.106502	6.016217	0.523231
H	-3.463038	5.120593	-0.157101
H	-2.874307	4.750871	1.464140
H	-0.428426	5.406602	-1.362294
H	-0.505039	3.780392	-2.042973
H	-1.904560	4.832517	-2.128638
H	-3.420859	2.633221	1.501378
H	3.087845	2.679464	-0.415321
H	0.444144	0.009002	-0.479727
H	4.524742	0.983234	0.453488
H	4.781978	-1.219041	1.558709
H	-1.107852	-4.157988	1.421267
H	1.946942	-3.046211	-1.383759
H	-1.307753	-6.357412	0.318985
H	1.749257	-5.238131	-2.458524
H	0.127043	-6.912624	-1.626385

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	1.722034
Cl2	C15	1.722421
F3	C23	1.334731
O4	C16	1.417064
O4	C14	1.342026
O5	C14	1.203992
O6	C21	1.360634
O6	C24	1.369631
N7	C18	1.148195
C8	C12	1.510049
C8	C10	1.514951
C8	C11	1.510870
C8	C9	1.498525
C9	H30	1.083442
C9	C13	1.467727
C9	C10	1.526357
C10	H31	1.084013
C10	C14	1.472806
C11	H33	1.091386
C11	H32	1.091189
C11	H34	1.089427
C12	H35	1.091538
C12	H36	1.087020
C12	H37	1.091446
C13	H38	1.083366
C13	C15	1.327441
C16	H39	1.095007
C16	C18	1.464491
C16	C17	1.511479
C17	C19	1.390007
C17	C20	1.385762
C19	H40	1.083065
C19	C21	1.381294
C20	H41	1.082493
C20	C22	1.387705
C21	C23	1.390076
C22	H42	1.082155
C22	C23	1.377324
C24	C26	1.387646
C24	C25	1.389057
C25	H43	1.082884
C25	C27	1.385324
C26	H44	1.082891
C26	C28	1.389379
C27	C29	1.389415
C27	H45	1.082420
C28	C29	1.386527
C28	H46	1.082346
C29	H47	1.081881

Solvation input


CPCM Dielectric	-0.03386999Eh
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	-2149.93576547	Eh
Nuclear Repulsion	3037.03395081	Eh
Electronic Energy	-5186.96971628	Eh
One Electron Energy	-8987.51955272	Eh
Two Electron Energy	3800.54983644	Eh
Potential Energy	-4293.41181892	Eh
Kinetic Energy	2143.47605345	Eh
Virial Ratio	2.00301366
Dispersion correction	-0.026114744	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.44599	-5.59846	-0.15247
y	16.97505	-15.62108	1.35397
z	-7.56441	8.01359	0.44917
μ [Debye]			3.64661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93576547	Eh
Final Single Point Energy	-2149.96188021
CPCM Dielectric	-0.03386999	Eh
Nuclear Repulsion	3037.03395081	Eh
Dispersion correction	-0.026114744	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License