Cyhalothrin_gamma_CONF195_gas

Title:	Cyhalothrin_gamma_CONF195_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456145
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_CONF195_gas
Cl	-3.436738	4.817756	-1.780823
F	-4.137674	1.038056	-2.298215
F	-4.887074	2.741142	-3.382291
F	-5.332621	2.520743	-1.292057
O	1.077488	1.413909	1.219716
O	-0.274239	0.457228	-0.280380
O	2.426057	-4.313227	0.413979
N	1.933153	0.748256	4.343800
C	0.590317	2.936897	-2.022206
C	-0.724483	3.309461	-1.398632
C	0.399517	2.754788	-0.532029
C	0.696638	1.751692	-2.949825
C	1.488037	4.083674	-2.424304
C	-1.954349	2.563442	-1.679113
C	0.331419	1.421328	0.098534
C	-3.144364	3.120014	-1.873609
C	1.163366	0.178226	1.912811
C	-4.382987	2.345372	-2.211802
C	2.146356	-0.774157	1.272161
C	1.596924	0.517915	3.270147
C	1.809289	-2.110210	1.137744
C	3.388074	-0.314857	0.847459
C	2.728951	-2.998354	0.591872
C	4.284413	-1.204178	0.280498
C	3.965179	-2.548506	0.157398
C	1.983429	-5.058225	1.470530
C	1.181180	-6.150259	1.167931
C	2.344470	-4.791598	2.785337
C	0.742448	-6.979633	2.186784
C	1.890384	-5.627875	3.794798
C	1.090274	-6.722085	3.505158
H	-0.873829	4.372387	-1.251115
H	0.888636	3.495666	0.089182
H	0.403477	2.051348	-3.956942
H	1.729859	1.404824	-2.995947
H	0.083674	0.902507	-2.663611
H	1.235842	4.430850	-3.427301
H	1.397094	4.933960	-1.747827
H	2.534072	3.773811	-2.431231
H	-1.896329	1.486693	-1.750133
H	0.179349	-0.297223	1.980432
H	0.834604	-2.465291	1.450626
H	3.656956	0.727260	0.960320
H	5.250931	-0.853457	-0.055284
H	4.666834	-3.250204	-0.273469
H	0.912010	-6.345021	0.138139
H	2.979622	-3.949694	3.028203
H	0.118487	-7.830223	1.946456
H	2.174508	-5.419681	4.817846
H	0.743255	-7.369530	4.298685

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	1.725230
F2	C18	1.332937
F3	C18	1.334459
F4	C18	1.333601
O5	C15	1.346745
O5	C17	1.419390
O6	C15	1.199953
O7	C23	1.360986
O7	C26	1.366470
N8	C20	1.148407
C9	C12	1.508805
C9	C10	1.502114
C9	C11	1.513339
C9	C13	1.510855
C10	C14	1.465532
C10	C11	1.523824
C10	H32	1.083456
C11	H33	1.083532
C11	C15	1.476605
C12	H34	1.090881
C12	H36	1.085706
C12	H35	1.090867
C13	H39	1.090987
C13	H38	1.090357
C13	H37	1.090934
C14	C16	1.328058
C14	H40	1.080647
C16	C18	1.499544
C17	C20	1.464828
C17	C19	1.511203
C17	H41	1.094949
C19	C22	1.390393
C19	C21	1.384456
C21	C23	1.390163
C21	H42	1.083508
C22	H43	1.082147
C22	C24	1.384110
C23	C25	1.385421
C24	H44	1.081625
C24	C25	1.387185
C25	H45	1.081825
C26	C27	1.388419
C26	C28	1.389301
C27	H46	1.082061
C27	C29	1.385066
C28	H47	1.082222
C28	C30	1.387287
C29	C31	1.387596
C29	H48	1.081937
C30	C31	1.386132
C30	H49	1.081988
C31	H50	1.081338

Total SCF energy

	Value	Units
Total Energy	-1928.16375690	Eh
Nuclear Repulsion	3072.19265411	Eh
Electronic Energy	-5000.35641101	Eh
One Electron Energy	-8751.15177497	Eh
Two Electron Energy	3750.79536395	Eh
Potential Energy	-3849.83594965	Eh
Kinetic Energy	1921.67219275	Eh
Virial Ratio	2.00337808
Dispersion correction	-0.024357217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.47506	-42.12199	1.35307
y	-22.14523	22.09182	-0.05341
z	7.23295	-8.15456	-0.92161
μ [Debye]			4.16345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.1637569	Eh
Final Single Point Energy	-1928.18811412
Nuclear Repulsion	3072.19265411	Eh
Dispersion correction	-0.024357217	Eh

Report data

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