Cyhalothrin_gamma_CONF231_gas

Title:	Cyhalothrin_gamma_CONF231_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456169
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_CONF231_gas
Cl	-2.696209	1.648992	1.914605
F	-1.653802	-0.190906	-1.336702
F	-3.621025	0.023264	-0.488382
F	-2.075417	-0.960152	0.630338
O	1.812585	2.180238	-0.392231
O	2.724499	2.979845	1.487028
O	0.251409	-2.895676	-0.755673
N	3.347270	0.990146	-3.057157
C	-0.026223	4.592164	-0.402343
C	-0.738077	3.536732	0.388250
C	0.698463	3.927327	0.744699
C	0.356622	4.377424	-1.847119
C	-0.448142	6.019106	-0.130866
C	-1.081855	2.221489	-0.165258
C	1.847651	3.000436	0.668847
C	-1.921710	1.362995	0.401620
C	2.834110	1.188625	-0.503152
C	-2.316432	0.051406	-0.207203
C	2.371026	-0.108692	0.108851
C	3.115850	1.074438	-1.935292
C	1.542071	-0.964215	-0.599377
C	2.731463	-0.400886	1.419118
C	1.061741	-2.120228	0.004578
C	2.245542	-1.554266	2.010270
C	1.410441	-2.417237	1.317354
C	-0.095047	-4.146460	-0.314393
C	0.825871	-5.182633	-0.371724
C	-1.383467	-4.363312	0.145899
C	0.445857	-6.450595	0.038908
C	-1.753688	-5.638304	0.548551
C	-0.842313	-6.682037	0.501018
H	-1.451935	3.901318	1.118173
H	0.776529	4.526908	1.643743
H	0.630313	3.359425	-2.103224
H	-0.478106	4.666565	-2.487253
H	1.203949	5.012892	-2.107850
H	-1.301738	6.290862	-0.753445
H	-0.735395	6.172688	0.909837
H	0.364411	6.711417	-0.356031
H	-0.653412	1.933217	-1.114331
H	3.747112	1.530007	-0.007301
H	1.268226	-0.757734	-1.626956
H	3.372695	0.271433	1.972834
H	2.516384	-1.789036	3.030813
H	1.037930	-3.309422	1.802014
H	1.826410	-4.997229	-0.741096
H	-2.086965	-3.543297	0.181898
H	1.159536	-7.262323	-0.007963
H	-2.760503	-5.812226	0.904192
H	-1.135442	-7.674081	0.816792

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	1.723591
F2	C18	1.331751
F3	C18	1.334847
F4	C18	1.335220
O5	C15	1.341581
O5	C17	1.427975
O6	C15	1.199461
O7	C26	1.370847
O7	C23	1.354968
N8	C20	1.148582
C9	C12	1.509987
C9	C10	1.498569
C9	C13	1.512574
C9	C11	1.510921
C10	C14	1.467794
C10	H32	1.084114
C10	C11	1.530774
C11	C15	1.478348
C11	H33	1.083454
C12	H35	1.090938
C12	H36	1.090763
C12	H34	1.084813
C13	H38	1.090488
C13	H37	1.090909
C13	H39	1.090979
C14	C16	1.328051
C14	H40	1.080465
C16	C18	1.498912
C17	C20	1.464050
C17	H41	1.093610
C17	C19	1.507324
C19	C22	1.389997
C19	C21	1.385883
C21	H42	1.083302
C21	C23	1.389908
C22	H43	1.081570
C22	C24	1.384148
C23	C25	1.390391
C24	H44	1.081656
C24	C25	1.386451
C25	H45	1.081505
C26	C28	1.385251
C26	C27	1.387455
C27	C29	1.385914
C27	H46	1.082538
C28	H47	1.081032
C28	C30	1.387370
C29	H48	1.081867
C29	C31	1.387982
C30	C31	1.386450
C30	H49	1.081853
C31	H50	1.081568

Total SCF energy

	Value	Units
Total Energy	-1928.15995202	Eh
Nuclear Repulsion	3341.78660066	Eh
Electronic Energy	-5269.94655268	Eh
One Electron Energy	-9290.76463727	Eh
Two Electron Energy	4020.81808459	Eh
Potential Energy	-3849.84804223	Eh
Kinetic Energy	1921.68809021	Eh
Virial Ratio	2.00336780
Dispersion correction	-0.029067918	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.56290	-16.99762	-0.43471
y	7.76905	-7.39414	0.37491
z	-1.40615	2.37203	0.96588
μ [Debye]			2.85594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.15995202	Eh
Final Single Point Energy	-1928.18901994
Nuclear Repulsion	3341.78660066	Eh
Dispersion correction	-0.029067918	Eh

Report data

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