Cyhalothrin_gamma_CONF128_gas

Title:	Cyhalothrin_gamma_CONF128_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456101
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_CONF128_gas
Cl	-3.500558	4.118199	-2.334047
F	-2.239417	5.977791	-0.305226
F	-1.998100	4.482002	1.225628
F	-3.963685	4.976472	0.495784
O	1.861119	0.424981	-1.842485
O	0.940836	1.705248	-0.260728
O	0.884804	-3.679460	0.742366
N	4.893689	-0.730471	-2.519436
C	-1.583724	0.156431	-1.462809
C	-1.691043	1.613850	-1.823767
C	-0.395020	0.868748	-2.077303
C	-1.565508	-0.283957	-0.018935
C	-2.300771	-0.819051	-2.364957
C	-1.819483	2.660959	-0.805076
C	0.828989	1.086668	-1.281594
C	-2.570826	3.748326	-0.928415
C	3.008808	0.278092	-1.018641
C	-2.691518	4.801134	0.131976
C	2.724301	-0.633388	0.154070
C	4.050079	-0.286952	-1.878793
C	1.996805	-1.794613	-0.057042
C	3.161351	-0.299450	1.425606
C	1.675120	-2.609336	1.017989
C	2.857080	-1.135256	2.488541
C	2.108110	-2.285434	2.299596
C	0.903756	-4.771352	1.567956
C	2.079535	-5.471713	1.801024
C	-0.294956	-5.192464	2.119787
C	2.045696	-6.603006	2.600316
C	-0.317138	-6.332498	2.909963
C	0.850500	-7.037798	3.156512
H	-2.241764	1.813592	-2.735317
H	-0.198543	0.623032	-3.114750
H	-1.118657	-1.275915	0.065401
H	-1.012249	0.375180	0.644705
H	-2.588181	-0.348824	0.355476
H	-2.311192	-0.488038	-3.403841
H	-1.822149	-1.799031	-2.332047
H	-3.336973	-0.942770	-2.046482
H	-1.270788	2.548081	0.117922
H	3.358463	1.250415	-0.655620
H	1.657224	-2.072458	-1.047386
H	3.715460	0.615078	1.591835
H	3.185521	-0.876329	3.486126
H	1.856635	-2.912783	3.144324
H	3.009380	-5.139782	1.356642
H	-1.200655	-4.633757	1.923523
H	2.959776	-7.152564	2.781335
H	-1.253296	-6.665667	3.337729
H	0.830205	-7.924532	3.775154

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	1.725401
F2	C18	1.334190
F3	C18	1.333697
F4	C18	1.334732
O5	C15	1.348229
O5	C17	1.420382
O6	C15	1.198882
O7	C23	1.358577
O7	C26	1.369009
N8	C20	1.148395
C9	C12	1.509651
C9	C13	1.509832
C9	C10	1.505283
C9	C11	1.515921
C10	C14	1.466515
C10	C11	1.516289
C10	H32	1.083565
C11	C15	1.476089
C11	H33	1.084101
C12	H35	1.086727
C12	H34	1.091224
C12	H36	1.090986
C13	H38	1.091111
C13	H37	1.090394
C13	H39	1.091076
C14	H40	1.079691
C14	C16	1.327440
C16	C18	1.499133
C17	H41	1.095196
C17	C20	1.464029
C17	C19	1.512280
C19	C21	1.386457
C19	C22	1.385399
C21	C23	1.386703
C21	H42	1.083187
C22	H43	1.082142
C22	C24	1.385995
C23	C25	1.391010
C24	H44	1.081708
C24	C25	1.385484
C25	H45	1.081837
C26	C27	1.388266
C26	C28	1.385194
C27	H46	1.082712
C27	C29	1.385582
C28	H47	1.082111
C28	C30	1.387281
C29	H48	1.081815
C29	C31	1.388125
C30	H49	1.081840
C30	C31	1.386223
C31	H50	1.081400

Total SCF energy

	Value	Units
Total Energy	-1928.16226016	Eh
Nuclear Repulsion	3136.62617627	Eh
Electronic Energy	-5064.78843643	Eh
One Electron Energy	-8880.02457172	Eh
Two Electron Energy	3815.23613529	Eh
Potential Energy	-3849.85105184	Eh
Kinetic Energy	1921.68879168	Eh
Virial Ratio	2.00336864
Dispersion correction	-0.026445007	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.25427	-14.85471	-0.60044
y	-52.83755	51.20066	-1.63688
z	8.89054	-7.98307	0.90746
μ [Debye]			4.99605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16226016	Eh
Final Single Point Energy	-1928.18870517
Nuclear Repulsion	3136.62617627	Eh
Dispersion correction	-0.026445007	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License