Cyhalothrin_gamma_CONF152_gas

Title:	Cyhalothrin_gamma_CONF152_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456120
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_CONF152_gas
Cl	-4.054808	4.101774	-1.943340
F	-3.102480	3.572066	-4.709510
F	-0.994339	3.649520	-4.281422
F	-2.221561	5.396753	-3.994625
O	-0.250052	-0.661880	-0.055366
O	0.659199	1.028360	-1.202464
O	2.921656	-3.239885	3.408427
N	-0.587413	-3.825123	-0.968036
C	-0.857252	2.843735	0.810176
C	-1.848190	2.623104	-0.296254
C	-1.135029	1.433341	0.342395
C	0.463258	3.525691	0.547544
C	-1.434146	3.192572	2.162713
C	-1.592070	3.028545	-1.681739
C	-0.142383	0.631427	-0.399155
C	-2.470482	3.653830	-2.457341
C	0.684413	-1.567770	-0.639265
C	-2.191745	4.068002	-3.871439
C	1.902706	-1.721522	0.236339
C	-0.036278	-2.829943	-0.811889
C	1.818720	-2.449467	1.417041
C	3.086544	-1.092397	-0.121631
C	2.937352	-2.564535	2.230242
C	4.193635	-1.203503	0.706858
C	4.127937	-1.940518	1.875960
C	2.154035	-4.365667	3.541352
C	2.134282	-5.358048	2.569699
C	1.430674	-4.510690	4.714476
C	1.372349	-6.496129	2.779417
C	0.683132	-5.661115	4.916628
C	0.644922	-6.653954	3.949911
H	-2.887445	2.694604	0.001794
H	-1.761783	0.839489	0.996599
H	0.332552	4.604885	0.636541
H	1.198075	3.220156	1.293722
H	0.886818	3.320708	-0.430065
H	-1.592933	4.268757	2.243502
H	-2.391393	2.702403	2.343319
H	-0.752067	2.894033	2.960182
H	-0.625766	2.802645	-2.111451
H	0.985262	-1.218302	-1.631180
H	0.890960	-2.936160	1.694308
H	3.142749	-0.515131	-1.034754
H	5.121561	-0.719848	0.433216
H	4.991898	-2.041282	2.519555
H	2.705725	-5.247222	1.657124
H	1.461116	-3.728621	5.461519
H	1.351558	-7.265597	2.019446
H	0.120037	-5.774699	5.833265
H	0.052950	-7.545262	4.106237

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	1.724801
F2	C18	1.333324
F3	C18	1.333040
F4	C18	1.334782
O5	C15	1.342545
O5	C17	1.426464
O6	C15	1.202246
O7	C26	1.369049
O7	C23	1.358110
N8	C20	1.148266
C9	C13	1.511241
C9	C12	1.509234
C9	C11	1.511685
C9	C10	1.501607
C10	H32	1.083511
C10	C11	1.527091
C10	C14	1.466134
C11	H33	1.083265
C11	C15	1.475909
C12	H34	1.090717
C12	H35	1.090912
C12	H36	1.084961
C13	H39	1.091015
C13	H37	1.090832
C13	H38	1.090507
C14	C16	1.328212
C14	H40	1.081400
C16	C18	1.499635
C17	H41	1.093862
C17	C19	1.508164
C17	C20	1.463651
C19	C22	1.387593
C19	C21	1.389610
C21	H42	1.083737
C21	C23	1.387759
C22	C24	1.387224
C22	H43	1.081753
C23	C25	1.390110
C24	C25	1.383585
C24	H44	1.081595
C25	H45	1.082034
C26	C28	1.385822
C26	C27	1.389000
C27	C29	1.385551
C27	H46	1.082415
C28	H47	1.081957
C28	C30	1.386781
C29	C31	1.387125
C29	H48	1.081697
C30	C31	1.386265
C30	H49	1.081758
C31	H50	1.081341

Total SCF energy

	Value	Units
Total Energy	-1928.16476896	Eh
Nuclear Repulsion	3070.27555389	Eh
Electronic Energy	-4998.44032285	Eh
One Electron Energy	-8747.50023233	Eh
Two Electron Energy	3749.05990949	Eh
Potential Energy	-3849.84396774	Eh
Kinetic Energy	1921.67919878	Eh
Virial Ratio	2.00337495
Dispersion correction	-0.024351183	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.18573	-23.33958	0.84614
y	-26.14444	26.46065	0.31621
z	41.71433	-40.00976	1.70457
μ [Debye]			4.90344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16476896	Eh
Final Single Point Energy	-1928.18912014
Nuclear Repulsion	3070.27555389	Eh
Dispersion correction	-0.024351183	Eh

Report data

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