Cyhalothrin_CONF29_gas

Title:	Cyhalothrin_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455773
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_CONF29_gas
Cl	2.947551	-4.326140	0.791385
F	5.111511	-2.463594	-1.835723
F	4.674851	-4.560782	-1.627510
F	5.753497	-3.536565	-0.080830
O	-1.445738	-0.126223	-1.448566
O	-1.447010	-1.673276	0.168871
O	-3.435281	3.848785	1.175608
N	-3.542207	0.708930	-3.870652
C	1.293198	-0.224693	0.797946
C	1.535129	-1.585791	0.201597
C	0.601871	-0.615378	-0.489561
C	0.517039	-0.162917	2.091530
C	2.336571	0.860215	0.682689
C	2.798639	-1.943820	-0.451819
C	-0.848252	-0.897304	-0.520456
C	3.467734	-3.077991	-0.275348
C	-2.859105	-0.217108	-1.524527
C	4.759947	-3.409713	-0.962305
C	-3.553105	0.569424	-0.436207
C	-3.221437	0.307867	-2.843453
C	-3.105835	1.842476	-0.108190
C	-4.666798	0.031054	0.188842
C	-3.792479	2.576256	0.849558
C	-5.349957	0.779414	1.135022
C	-4.916242	2.049394	1.472579
C	-2.109695	4.152279	1.315516
C	-1.614478	5.252937	0.633925
C	-1.290211	3.414981	2.160783
C	-0.287536	5.620015	0.804175
C	0.034578	3.790398	2.319555
C	0.542446	4.889996	1.641455
H	1.036749	-2.395234	0.722405
H	0.977709	-0.120471	-1.378318
H	-0.053237	0.765870	2.148937
H	-0.176663	-0.990608	2.215230
H	1.209903	-0.181919	2.934064
H	1.864600	1.839405	0.780880
H	3.080216	0.764219	1.475320
H	2.865049	0.850934	-0.269702
H	3.223698	-1.227370	-1.144038
H	-3.181508	-1.262746	-1.478960
H	-2.242100	2.269101	-0.604078
H	-5.001942	-0.967473	-0.059965
H	-6.220291	0.364306	1.624677
H	-5.441070	2.639563	2.211988
H	-2.268846	5.817328	-0.017193
H	-1.690173	2.566603	2.702358
H	0.098082	6.480607	0.273999
H	0.670507	3.224885	2.988574
H	1.575529	5.181543	1.773605

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	1.722320
F2	C18	1.334765
F3	C18	1.332178
F4	C18	1.334253
O5	C17	1.418322
O5	C15	1.346456
O6	C15	1.198255
O7	C26	1.367063
O7	C23	1.361334
N8	C20	1.148426
C9	C10	1.505573
C9	C11	1.512694
C9	C13	1.509615
C9	C12	1.509834
C10	H32	1.083892
C10	C14	1.466832
C10	C11	1.513397
C11	H33	1.084470
C11	C15	1.477597
C12	H34	1.091401
C12	H36	1.091002
C12	H35	1.087013
C13	H38	1.091094
C13	H37	1.091426
C13	H39	1.089231
C14	C16	1.328599
C14	H40	1.083117
C16	C18	1.500588
C17	C19	1.511525
C17	C20	1.465076
C17	H41	1.095162
C19	C22	1.385944
C19	C21	1.388635
C21	H42	1.083491
C21	C23	1.388234
C22	C24	1.386364
C22	H43	1.082258
C23	C25	1.388734
C24	C25	1.383800
C24	H44	1.081461
C25	H45	1.081882
C26	C28	1.389114
C26	C27	1.386093
C27	C29	1.387266
C27	H46	1.081984
C28	H47	1.083060
C28	C30	1.386078
C29	H48	1.081853
C29	C31	1.386663
C30	C31	1.388116
C30	H49	1.082496
C31	H50	1.081538

Total SCF energy

	Value	Units
Total Energy	-1928.16436933	Eh
Nuclear Repulsion	3155.32401526	Eh
Electronic Energy	-5083.48838459	Eh
One Electron Energy	-8916.95949014	Eh
Two Electron Energy	3833.47110555	Eh
Potential Energy	-3849.83348592	Eh
Kinetic Energy	1921.66911659	Eh
Virial Ratio	2.00338001
Dispersion correction	-0.027235586	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.60940	27.68086	0.07146
y	39.57446	-38.61899	0.95547
z	17.25335	-15.79498	1.45837
μ [Debye]			4.43533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16436933	Eh
Final Single Point Energy	-1928.19160491
Nuclear Repulsion	3155.32401526	Eh
Dispersion correction	-0.027235586	Eh

Report data

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