Cyhalothrin_gamma_CONF290_gas

Title:	Cyhalothrin_gamma_CONF290_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456209
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_CONF290_gas
Cl	-3.376551	4.644082	-2.712509
F	0.475282	4.909523	-3.081557
F	-1.001892	6.475189	-3.017618
F	-1.061880	5.010174	-4.586515
O	-0.559386	-0.789817	-0.842939
O	0.616845	1.107559	-0.947375
O	1.071720	-3.635997	3.201313
N	-0.184481	-3.750808	-2.272612
C	-1.795667	2.261486	0.680311
C	-2.112431	2.556131	-0.757711
C	-1.708395	1.146352	-0.337906
C	-0.560819	2.829531	1.334991
C	-2.975165	2.182971	1.620383
C	-1.256496	3.403005	-1.593503
C	-0.422475	0.542277	-0.737643
C	-1.704194	4.317285	-2.446714
C	0.617018	-1.531639	-1.150564
C	-0.813279	5.182014	-3.287654
C	1.428988	-1.812124	0.089417
C	0.150483	-2.769951	-1.778126
C	0.906907	-2.634000	1.081872
C	2.679492	-1.235704	0.245665
C	1.642546	-2.873275	2.229441
C	3.412037	-1.489890	1.396995
C	2.901847	-2.304019	2.392125
C	1.776286	-4.670121	3.750616
C	2.663938	-5.443294	3.012939
C	1.528484	-4.959779	5.084783
C	3.307776	-6.506420	3.627906
C	2.173512	-6.030407	5.682583
C	3.068933	-6.805737	4.960516
H	-3.169189	2.633703	-0.983984
H	-2.526244	0.435959	-0.318377
H	-0.778795	3.830662	1.709362
H	-0.272284	2.213499	2.187916
H	0.301385	2.900212	0.679434
H	-3.230491	3.175541	1.994199
H	-3.862062	1.774169	1.135017
H	-2.743725	1.550459	2.478776
H	-0.185058	3.283409	-1.516027
H	1.230026	-0.995098	-1.881397
H	-0.065173	-3.099373	0.970036
H	3.077129	-0.583026	-0.519876
H	4.387003	-1.039369	1.524350
H	3.473422	-2.495298	3.291340
H	2.847792	-5.229732	1.967893
H	0.829181	-4.350279	5.641822
H	3.996647	-7.109837	3.051832
H	1.976351	-6.255391	6.722322
H	3.573115	-7.638642	5.430912

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	1.724593
F2	C18	1.333085
F3	C18	1.334465
F4	C18	1.333556
O5	C15	1.343245
O5	C17	1.424380
O6	C15	1.201548
O7	C23	1.360927
O7	C26	1.366587
N8	C20	1.148389
C9	C10	1.501687
C9	C13	1.510336
C9	C11	1.512583
C9	C12	1.508685
C10	H32	1.083492
C10	C14	1.465731
C10	C11	1.525437
C11	C15	1.475902
C11	H33	1.083474
C12	H34	1.090839
C12	H36	1.085425
C12	H35	1.090976
C13	H39	1.091089
C13	H38	1.090544
C13	H37	1.090928
C14	H40	1.080872
C14	C16	1.328273
C16	C18	1.499555
C17	H41	1.094428
C17	C19	1.508483
C17	C20	1.464550
C19	C22	1.385797
C19	C21	1.390329
C21	C23	1.383955
C21	H42	1.083522
C22	C24	1.388090
C22	H43	1.081738
C23	C25	1.391531
C24	H44	1.081549
C24	C25	1.383251
C25	H45	1.082531
C26	C27	1.389205
C26	C28	1.387555
C27	H46	1.082373
C27	C29	1.386704
C28	H47	1.082039
C28	C30	1.385522
C29	C31	1.386537
C29	H48	1.081904
C30	C31	1.387190
C30	H49	1.081918
C31	H50	1.081297

Total SCF energy

	Value	Units
Total Energy	-1928.16482816	Eh
Nuclear Repulsion	3042.74502302	Eh
Electronic Energy	-4970.90985117	Eh
One Electron Energy	-8692.30061706	Eh
Two Electron Energy	3721.39076589	Eh
Potential Energy	-3849.84711088	Eh
Kinetic Energy	1921.68228272	Eh
Virial Ratio	2.00337337
Dispersion correction	-0.024114467	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.69211	-12.22752	0.46459
y	-38.45966	38.40427	-0.05539
z	44.21813	-42.19694	2.02119
μ [Debye]			5.27330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16482816	Eh
Final Single Point Energy	-1928.18894262
Nuclear Repulsion	3042.74502302	Eh
Dispersion correction	-0.024114467	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License