Cyhalothrin_gamma_CONF229_gas

Title:	Cyhalothrin_gamma_CONF229_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456167
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_CONF229_gas
Cl	-4.252758	3.283549	-2.085753
F	-0.759752	4.539838	-3.210000
F	-2.613511	5.615896	-3.008036
F	-2.464939	3.998008	-4.412171
O	0.274532	-0.967153	-0.684912
O	0.861347	1.173074	-0.949444
O	3.122249	-3.449872	3.014896
N	1.195211	-3.669270	-2.359525
C	-1.494944	1.734224	1.011782
C	-2.124455	1.792923	-0.349523
C	-1.254350	0.601644	0.038253
C	-0.399192	2.696887	1.399231
C	-2.419547	1.404619	2.160027
C	-1.704636	2.760368	-1.365727
C	0.062973	0.354106	-0.580338
C	-2.536033	3.438943	-2.147480
C	1.554710	-1.377651	-1.159980
C	-2.086224	4.406118	-3.200096
C	2.533097	-1.479098	-0.017360
C	1.339831	-2.664615	-1.822765
C	2.347001	-2.456752	0.954501
C	3.571763	-0.567883	0.083465
C	3.212778	-2.514306	2.036285
C	4.440625	-0.646537	1.163536
C	4.264303	-1.607633	2.140755
C	1.936673	-4.097026	3.238677
C	1.922506	-5.480000	3.162881
C	0.791336	-3.392706	3.586552
C	0.749601	-6.165583	3.443817
C	-0.376351	-4.088625	3.854619
C	-0.402947	-5.474494	3.783883
H	-3.179253	1.547101	-0.377957
H	-1.810158	-0.307026	0.235555
H	-0.846752	3.620906	1.767499
H	0.201148	2.276062	2.206975
H	0.278790	2.954415	0.592025
H	-2.894972	2.310215	2.539366
H	-3.210177	0.713560	1.866106
H	-1.865747	0.947955	2.981847
H	-0.646365	2.936493	-1.498923
H	1.929971	-0.675459	-1.910262
H	1.540260	-3.173648	0.857905
H	3.698913	0.201288	-0.666328
H	5.257949	0.056559	1.249681
H	4.935527	-1.668908	2.987190
H	2.825378	-6.010504	2.890863
H	0.814953	-2.312305	3.651934
H	0.738102	-7.245812	3.387812
H	-1.270076	-3.542989	4.126934
H	-1.316572	-6.012123	3.997904

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	1.724848
F2	C18	1.333232
F3	C18	1.333597
F4	C18	1.333831
O5	C17	1.425852
O5	C15	1.342169
O6	C15	1.201811
O7	C26	1.369115
O7	C23	1.356893
N8	C20	1.148198
C9	C10	1.500960
C9	C13	1.510628
C9	C11	1.512740
C9	C12	1.509142
C10	C14	1.464537
C10	H32	1.083437
C10	C11	1.525319
C11	C15	1.476235
C11	H33	1.083297
C12	H34	1.090753
C12	H35	1.090849
C12	H36	1.085155
C13	H39	1.091157
C13	H38	1.090435
C13	H37	1.090885
C14	H40	1.081064
C14	C16	1.327713
C16	C18	1.498585
C17	H41	1.093992
C17	C19	1.507685
C17	C20	1.463466
C19	C22	1.385390
C19	C21	1.391026
C21	C23	1.386773
C21	H42	1.083560
C22	C24	1.388402
C22	H43	1.081656
C23	C25	1.392363
C24	H44	1.081565
C24	C25	1.381938
C25	H45	1.082011
C26	C28	1.388841
C26	C27	1.385122
C27	C29	1.387319
C27	H46	1.081946
C28	H47	1.082635
C28	C30	1.385517
C29	H48	1.081741
C29	C31	1.386224
C30	H49	1.081951
C30	C31	1.387928
C31	H50	1.081462

Total SCF energy

	Value	Units
Total Energy	-1928.16460625	Eh
Nuclear Repulsion	3115.78386460	Eh
Electronic Energy	-5043.94847085	Eh
One Electron Energy	-8838.28439304	Eh
Two Electron Energy	3794.33592218	Eh
Potential Energy	-3849.85741421	Eh
Kinetic Energy	1921.69280796	Eh
Virial Ratio	2.00336776
Dispersion correction	-0.024704268	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.17908	-16.17501	0.00407
y	-29.97454	29.99342	0.01888
z	41.58735	-39.45956	2.12778
μ [Debye]			5.40862

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16460625	Eh
Final Single Point Energy	-1928.18931052
Nuclear Repulsion	3115.7838646	Eh
Dispersion correction	-0.024704268	Eh

Report data

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