Cyhalothrin_gamma_CONF246_gas

Title:	Cyhalothrin_gamma_CONF246_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456178
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_CONF246_gas
Cl	-3.727166	3.805880	-1.758012
F	-5.456179	1.572502	-0.748503
F	-4.793161	2.800974	0.884179
F	-4.036497	0.796136	0.672182
O	2.222791	1.794577	-0.004457
O	0.324304	0.724148	0.484122
O	2.296246	-3.490350	2.314601
N	5.001687	2.590632	1.585965
C	-0.168733	1.294866	-2.599319
C	-0.995835	2.277535	-1.817342
C	0.477560	2.093204	-1.486795
C	-0.403708	-0.189347	-2.458309
C	0.220320	1.699417	-4.000978
C	-2.079188	1.832794	-0.934567
C	0.944670	1.453542	-0.240421
C	-3.276196	2.403073	-0.860032
C	2.836760	1.199567	1.135013
C	-4.394494	1.888367	-0.002968
C	3.165902	-0.256317	0.909001
C	4.048524	1.986179	1.374086
C	2.568208	-1.223257	1.703485
C	4.034875	-0.627690	-0.108882
C	2.853769	-2.561255	1.486990
C	4.303371	-1.970156	-0.324326
C	3.715895	-2.943131	0.468962
C	1.375973	-4.362421	1.808273
C	0.632214	-4.098939	0.665007
C	1.180469	-5.539455	2.519643
C	-0.305759	-5.028379	0.237756
C	0.236608	-6.453154	2.082563
C	-0.509627	-6.206141	0.938302
H	-1.193083	3.212903	-2.327622
H	1.117962	2.902733	-1.817298
H	-1.230963	-0.491165	-3.102017
H	0.482586	-0.738523	-2.780337
H	-0.636318	-0.511583	-1.447179
H	-0.556510	1.413080	-4.711271
H	0.371614	2.775366	-4.092395
H	1.146255	1.206580	-4.301709
H	-1.908770	0.967259	-0.311171
H	2.191309	1.300699	2.013655
H	1.873947	-0.946764	2.486587
H	4.510971	0.124348	-0.725468
H	4.984901	-2.263048	-1.111423
H	3.929928	-3.991795	0.306955
H	0.767837	-3.177076	0.114377
H	1.766114	-5.727883	3.409944
H	-0.886730	-4.819324	-0.650997
H	0.087422	-7.367945	2.640845
H	-1.244614	-6.923432	0.599435

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	1.725575
F2	C18	1.335203
F3	C18	1.333723
F4	C18	1.333026
O5	C17	1.424565
O5	C15	1.343718
O6	C15	1.200763
O7	C23	1.363448
O7	C26	1.365203
N8	C20	1.148380
C9	C11	1.514182
C9	C13	1.509858
C9	C10	1.503737
C9	C12	1.509300
C10	C11	1.521227
C10	H32	1.083608
C10	C14	1.466540
C11	H33	1.083828
C11	C15	1.476756
C12	H35	1.091244
C12	H36	1.086429
C12	H34	1.090782
C13	H37	1.090857
C13	H38	1.090373
C13	H39	1.091184
C14	C16	1.328007
C14	H40	1.080192
C16	C18	1.500024
C17	C19	1.509640
C17	H41	1.094918
C17	C20	1.464338
C19	C22	1.388927
C19	C21	1.386873
C21	H42	1.082449
C21	C23	1.385155
C22	H43	1.082777
C22	C24	1.385901
C23	C25	1.387614
C24	H44	1.081569
C24	C25	1.386043
C25	H45	1.082475
C26	C28	1.389129
C26	C27	1.389121
C27	H46	1.082321
C27	C29	1.387874
C28	H47	1.082183
C28	C30	1.384470
C29	H48	1.082180
C29	C31	1.385442
C30	C31	1.388242
C30	H49	1.082025
C31	H50	1.081454

Total SCF energy

	Value	Units
Total Energy	-1928.16300942	Eh
Nuclear Repulsion	3139.96912093	Eh
Electronic Energy	-5068.13213036	Eh
One Electron Energy	-8886.56442593	Eh
Two Electron Energy	3818.43229557	Eh
Potential Energy	-3849.83415431	Eh
Kinetic Energy	1921.67114489	Eh
Virial Ratio	2.00337824
Dispersion correction	-0.025239306	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.78196	-32.52680	0.25516
y	-30.01242	28.94283	-1.06959
z	-13.47301	11.89848	-1.57453
μ [Debye]			4.88148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16300942	Eh
Final Single Point Energy	-1928.18824873
Nuclear Repulsion	3139.96912093	Eh
Dispersion correction	-0.025239306	Eh

Report data

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