Cyhalothrin_gamma_CONF235_gas

Title:	Cyhalothrin_gamma_CONF235_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456171
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_gamma_CONF235_gas
Cl	-3.462516	4.365322	-2.914790
F	-1.376061	6.505235	-2.502277
F	-0.939893	5.307423	-4.232009
F	0.309925	5.164377	-2.484561
O	-0.271974	-0.874620	-1.201004
O	0.631402	1.133100	-0.822387
O	0.785849	-3.699020	2.955190
N	0.778556	-3.607831	-2.736700
C	-2.159317	1.760374	0.441198
C	-2.272622	2.212383	-0.986153
C	-1.748173	0.816620	-0.667487
C	-1.143970	2.377996	1.371515
C	-3.454094	1.410261	1.136448
C	-1.415854	3.261702	-1.543892
C	-0.341466	0.431916	-0.893099
C	-1.834569	4.219182	-2.362815
C	1.033905	-1.426729	-1.321664
C	-0.949915	5.304225	-2.898790
C	1.623496	-1.724933	0.034641
C	0.874228	-2.645627	-2.117257
C	0.972786	-2.617314	0.878747
C	2.786284	-1.094426	0.445539
C	1.489892	-2.869939	2.136947
C	3.303261	-1.365291	1.705156
C	2.662199	-2.247690	2.556196
C	1.425202	-4.727576	3.587767
C	2.472461	-5.426526	3.001067
C	0.947204	-5.091003	4.838762
C	3.039997	-6.493012	3.681799
C	1.519151	-6.164574	5.502434
C	2.569856	-6.867626	4.931339
H	-3.276950	2.196442	-1.392252
H	-2.449268	0.018587	-0.879937
H	-1.562312	3.285073	1.810022
H	-0.917398	1.690511	2.187417
H	-0.202910	2.640871	0.898976
H	-3.278020	0.698114	1.944020
H	-3.907281	2.302859	1.570021
H	-4.181337	0.967371	0.455200
H	-0.369711	3.268072	-1.272575
H	1.692428	-0.748499	-1.873292
H	0.065340	-3.121233	0.568401
H	3.280481	-0.385261	-0.205001
H	4.208440	-0.871860	2.032146
H	3.062822	-2.447978	3.541597
H	2.837976	-5.154415	2.019265
H	0.128504	-4.536906	5.278774
H	3.852596	-7.039710	3.222035
H	1.141947	-6.448116	6.476080
H	3.014945	-7.703345	5.453605

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	1.725180
F2	C18	1.334634
F3	C18	1.333261
F4	C18	1.333544
O5	C15	1.344125
O5	C17	1.422921
O6	C15	1.201304
O7	C23	1.361093
O7	C26	1.366328
N8	C20	1.148346
C9	C10	1.501493
C9	C11	1.512909
C9	C13	1.510761
C9	C12	1.509263
C10	C14	1.464990
C10	C11	1.524713
C10	H32	1.083441
C11	C15	1.475711
C11	H33	1.083294
C12	H36	1.085353
C12	H34	1.090911
C12	H35	1.090718
C13	H39	1.090474
C13	H37	1.091022
C13	H38	1.090915
C14	H40	1.080772
C14	C16	1.327677
C16	C18	1.499066
C17	C19	1.508677
C17	C20	1.464301
C17	H41	1.094505
C19	C22	1.385082
C19	C21	1.390066
C21	C23	1.383577
C21	H42	1.083378
C22	C24	1.388261
C22	H43	1.081826
C23	C25	1.391857
C24	H44	1.081548
C24	C25	1.383422
C25	H45	1.082418
C26	C27	1.389064
C26	C28	1.387642
C27	C29	1.386681
C27	H46	1.082396
C28	C30	1.385691
C28	H47	1.082083
C29	C31	1.386621
C29	H48	1.081933
C30	C31	1.387232
C30	H49	1.081973
C31	H50	1.081338

Total SCF energy

	Value	Units
Total Energy	-1928.16422228	Eh
Nuclear Repulsion	3054.18238840	Eh
Electronic Energy	-4982.34661069	Eh
One Electron Energy	-8715.16453438	Eh
Two Electron Energy	3732.81792369	Eh
Potential Energy	-3849.85228915	Eh
Kinetic Energy	1921.68806687	Eh
Virial Ratio	2.00337003
Dispersion correction	-0.024263941	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.21505	-9.12590	0.08915
y	-41.79473	41.54134	-0.25339
z	41.95372	-39.92385	2.02986
μ [Debye]			5.20448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16422228	Eh
Final Single Point Energy	-1928.18848622
Nuclear Repulsion	3054.1823884	Eh
Dispersion correction	-0.024263941	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License