Cyfluthrin_CONF166_octanol

Title:	Cyfluthrin_CONF166_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455060
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_CONF166_octanol
Cl	-1.477424	2.019118	-3.845887
Cl	-4.313685	1.521444	-4.008178
F	2.278598	-3.689232	-1.465495
O	0.389573	1.910352	0.512206
O	-0.664092	0.529984	1.913913
O	2.565713	-3.477528	1.168701
N	3.434663	3.055714	0.056833
C	-2.259811	3.452707	0.417546
C	-2.037531	2.627979	-0.814122
C	-1.962763	1.972383	0.558422
C	-3.658524	3.869406	0.804860
C	-1.227564	4.497888	0.767747
C	-3.124851	2.237834	-1.718802
C	-0.709695	1.394642	1.076101
C	-2.982586	1.965711	-3.010059
C	1.641032	1.345078	0.883077
C	1.848989	-0.003745	0.240791
C	2.637269	2.309602	0.411635
C	2.122957	-1.104438	1.037534
C	1.729483	-0.142539	-1.137047
C	2.264672	-2.358386	0.462073
C	1.883554	-1.388971	-1.718793
C	2.139745	-2.480806	-0.915084
C	1.927992	-3.745342	2.352668
C	2.651066	-4.474786	3.286278
C	0.616773	-3.364164	2.608554
C	2.055583	-4.822504	4.489457
C	0.039723	-3.711009	3.822759
C	0.751272	-4.436716	4.767518
H	-1.078793	2.788226	-1.292059
H	-2.818219	1.371731	0.846167
H	-4.398037	3.081726	0.665285
H	-3.685348	4.152851	1.858422
H	-3.975114	4.735658	0.220994
H	-1.136293	4.605698	1.850169
H	-0.239851	4.290878	0.363242
H	-1.542034	5.463478	0.367834
H	-4.124941	2.152456	-1.310911
H	1.738920	1.272185	1.970803
H	2.218019	-0.988596	2.110498
H	1.514813	0.712188	-1.766496
H	1.794386	-1.518011	-2.789562
H	3.669802	-4.770674	3.068199
H	0.041302	-2.803501	1.882643
H	2.621535	-5.391443	5.215764
H	-0.980320	-3.410204	4.024424
H	0.292280	-4.701863	5.710897

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	1.722490
Cl2	C15	1.722045
F3	C23	1.335113
O4	C16	1.422403
O4	C14	1.338777
O5	C14	1.204841
O6	C21	1.357361
O6	C24	1.371200
N7	C18	1.148218
C8	C11	1.509983
C8	C12	1.510158
C8	C9	1.498863
C8	C10	1.516391
C9	C13	1.467285
C9	H30	1.083181
C9	C10	1.522916
C10	H31	1.084152
C10	C14	1.473756
C11	H33	1.091354
C11	H32	1.089404
C11	H34	1.091568
C12	H35	1.091600
C12	H37	1.091415
C12	H36	1.087223
C13	C15	1.327266
C13	H38	1.083441
C16	C18	1.464600
C16	H39	1.094552
C16	C17	1.508344
C17	C20	1.389958
C17	C19	1.386140
C19	H40	1.083378
C19	C21	1.386948
C20	H41	1.082981
C20	C22	1.384109
C21	C23	1.388220
C22	H42	1.082196
C22	C23	1.379741
C24	C26	1.389269
C24	C25	1.388003
C25	H43	1.083019
C25	C27	1.386776
C26	H44	1.082800
C26	C28	1.388374
C27	H45	1.082366
C27	C29	1.388300
C28	H46	1.082423
C28	C29	1.387632
C29	H47	1.082100

Solvation input


CPCM Dielectric	-0.03256811Eh
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	-2149.93653288	Eh
Nuclear Repulsion	2949.38904401	Eh
Electronic Energy	-5099.32557689	Eh
One Electron Energy	-8811.72325636	Eh
Two Electron Energy	3712.39767947	Eh
Potential Energy	-4293.40539852	Eh
Kinetic Energy	2143.46886564	Eh
Virial Ratio	2.00301738
Dispersion correction	-0.024940416	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.40625	1.68760	-1.71865
y	8.52493	-7.83600	0.68893
z	33.54361	-32.27990	1.26371
μ [Debye]			5.69802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93653288	Eh
Final Single Point Energy	-2149.9614733
CPCM Dielectric	-0.03256811	Eh
Nuclear Repulsion	2949.38904401	Eh
Dispersion correction	-0.024940416	Eh

Report data

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