Cyfluthrin_CONF22_gas

Title:	Cyfluthrin_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454933
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_CONF22_gas
Cl	-2.375006	-0.762693	-1.506128
Cl	-4.484009	-1.138380	0.426485
F	3.822630	-2.991614	1.075030
O	1.002683	2.370738	-0.307331
O	1.365737	2.581171	1.886862
O	1.803161	-2.676005	-0.688962
N	2.835120	2.622586	-3.042665
C	-1.839510	3.370910	0.340311
C	-1.795480	1.895662	0.074208
C	-0.873527	2.502055	1.119615
C	-2.977401	3.958095	1.143078
C	-1.354918	4.305865	-0.742560
C	-2.861573	0.977794	0.492711
C	0.596749	2.498419	0.971350
C	-3.182181	-0.155808	-0.121034
C	2.395900	2.179893	-0.505173
C	2.815449	0.786029	-0.111497
C	2.626505	2.429467	-1.929854
C	2.105484	-0.305845	-0.595002
C	3.878732	0.592284	0.755480
C	2.449522	-1.587265	-0.202929
C	4.238429	-0.687603	1.144519
C	3.511716	-1.763077	0.676886
C	0.539505	-2.960371	-0.249817
C	-0.041293	-2.362096	0.859327
C	-0.152323	-3.919892	-0.977378
C	-1.321299	-2.741902	1.238851
C	-1.425581	-4.289100	-0.581885
C	-2.019084	-3.702719	0.526925
H	-1.307666	1.624303	-0.853617
H	-1.150159	2.343767	2.155750
H	-2.691632	4.932149	1.542218
H	-3.856512	4.101625	0.513211
H	-3.272848	3.340981	1.990978
H	-2.201253	4.622043	-1.354055
H	-0.910307	5.203311	-0.308725
H	-0.624503	3.854459	-1.408510
H	-3.449114	1.234628	1.365176
H	2.975007	2.914644	0.064119
H	1.271841	-0.175998	-1.275569
H	4.424207	1.440878	1.146454
H	5.060441	-0.853876	1.827179
H	0.486851	-1.612420	1.433517
H	0.315257	-4.373762	-1.841234
H	-1.773573	-2.274181	2.103283
H	-1.960293	-5.037545	-1.151467
H	-3.017398	-3.986919	0.827865

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	C15	1.714155
Cl2	C15	1.720460
F3	C23	1.328341
O4	C16	1.420076
O4	C14	1.347631
O5	C14	1.198479
O6	C24	1.367676
O6	C21	1.356232
N7	C18	1.148548
C8	C9	1.499702
C8	C12	1.510490
C8	C10	1.515040
C8	C11	1.511296
C9	H30	1.082801
C9	C10	1.520061
C9	C13	1.467713
C10	H31	1.084046
C10	C14	1.477737
C11	H33	1.090949
C11	H32	1.090760
C11	H34	1.089520
C12	H37	1.086629
C12	H36	1.091467
C12	H35	1.090953
C13	H38	1.082757
C13	C15	1.328355
C16	C17	1.507932
C16	C18	1.464644
C16	H39	1.095133
C17	C19	1.389250
C17	C20	1.385553
C19	H40	1.083971
C19	C21	1.383517
C20	H41	1.081904
C20	C22	1.385223
C21	C23	1.390410
C22	C23	1.379651
C22	H42	1.081376
C24	C26	1.388759
C24	C25	1.387609
C25	H43	1.081963
C25	C27	1.388059
C26	H44	1.082070
C26	C28	1.383443
C27	C29	1.384526
C27	H45	1.081923
C28	H46	1.081901
C28	C29	1.387641
C29	H47	1.080724

Total SCF energy

	Value	Units
Total Energy	-2149.90957301	Eh
Nuclear Repulsion	3146.56244546	Eh
Electronic Energy	-5296.47201848	Eh
One Electron Energy	-9206.30070861	Eh
Two Electron Energy	3909.82869014	Eh
Potential Energy	-4293.45821414	Eh
Kinetic Energy	2143.54864113	Eh
Virial Ratio	2.00296748
Dispersion correction	-0.030130868	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.84802	3.97546	-0.87256
y	22.25655	-21.48451	0.77204
z	6.78998	-5.69644	1.09354
μ [Debye]			4.06150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.90957301	Eh
Final Single Point Energy	-2149.93970388
Nuclear Repulsion	3146.56244546	Eh
Dispersion correction	-0.030130868	Eh

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