Cyfluthrin_beta_CONF82_gas

Title:	Cyfluthrin_beta_CONF82_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455457
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_beta_CONF82_gas
Cl	-1.921951	0.045100	1.391294
Cl	-4.634876	-0.563550	0.609042
F	4.682124	-3.118645	-1.186056
O	0.992814	1.684203	-0.233453
O	0.469194	3.625481	0.741038
O	2.147387	-3.211479	-0.455434
N	1.769189	1.417924	3.069433
C	-2.050353	3.607425	-1.124236
C	-2.391869	2.796723	0.080169
C	-1.113313	2.503908	-0.682179
C	-1.686967	5.061316	-0.944845
C	-2.790286	3.331753	-2.412288
C	-3.474295	1.787973	0.076709
C	0.167836	2.718655	0.017407
C	-3.354410	0.583232	0.619684
C	2.205756	1.605042	0.494986
C	2.902750	0.347933	0.040077
C	1.940434	1.529230	1.939175
C	2.179050	-0.840772	0.026832
C	4.227227	0.364588	-0.353034
C	2.771840	-2.014657	-0.399132
C	4.838346	-0.816128	-0.761339
C	4.112620	-1.983936	-0.785688
C	0.777197	-3.232250	-0.358541
C	0.200225	-3.793592	0.767069
C	-0.005963	-2.716653	-1.381345
C	-1.183143	-3.837411	0.869421
C	-1.385819	-2.755890	-1.261478
C	-1.978385	-3.313047	-0.137239
H	-2.234896	3.295392	1.033684
H	-1.133357	1.608402	-1.292221
H	-1.001997	5.388340	-1.728618
H	-2.588046	5.672370	-1.019229
H	-1.219022	5.268277	0.013495
H	-3.728454	3.888954	-2.443495
H	-2.192276	3.645841	-3.268701
H	-3.026050	2.275333	-2.544661
H	-4.426804	2.045071	-0.371835
H	2.832959	2.483767	0.312935
H	1.143522	-0.846332	0.341790
H	4.794490	1.286111	-0.346970
H	5.874037	-0.827502	-1.072524
H	0.830269	-4.190644	1.552069
H	0.460039	-2.285797	-2.258410
H	-1.637906	-4.273591	1.748520
H	-2.001243	-2.349544	-2.053140
H	-3.055304	-3.331861	-0.045065

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	1.713741
Cl2	C15	1.718958
F3	C23	1.331238
O4	C14	1.346704
O4	C16	1.417081
O5	C14	1.198663
O6	C21	1.351109
O6	C24	1.373769
N7	C18	1.148563
C8	C12	1.510819
C8	C11	1.509314
C8	C9	1.491463
C8	C10	1.513674
C9	H30	1.087429
C9	C10	1.517109
C9	C13	1.479606
C10	H31	1.083736
C10	C14	1.475425
C11	H32	1.091068
C11	H33	1.091267
C11	H34	1.086380
C12	H36	1.090738
C12	H35	1.091607
C12	H37	1.090473
C13	H38	1.083773
C13	C15	1.326874
C16	C17	1.507669
C16	C18	1.470315
C16	H39	1.094844
C17	C20	1.381685
C17	C19	1.391739
C19	C21	1.382335
C19	H40	1.082381
C20	H41	1.082141
C20	C22	1.390780
C21	C23	1.395729
C22	H42	1.081490
C22	C23	1.375153
C24	C25	1.383835
C24	C26	1.387555
C25	H43	1.082049
C25	C27	1.387841
C26	H44	1.082607
C26	C28	1.385608
C27	H45	1.081609
C27	C29	1.385905
C28	C29	1.387614
C28	H46	1.081939
C29	H47	1.081020

Total SCF energy

	Value	Units
Total Energy	-2149.90848271	Eh
Nuclear Repulsion	3110.05372666	Eh
Electronic Energy	-5259.96220937	Eh
One Electron Energy	-9133.67413412	Eh
Two Electron Energy	3873.71192475	Eh
Potential Energy	-4293.45379253	Eh
Kinetic Energy	2143.54530982	Eh
Virial Ratio	2.00296853
Dispersion correction	-0.028553606	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.58051	5.76533	-0.81518
y	21.03596	-20.46208	0.57388
z	-14.50372	12.74166	-1.76205
μ [Debye]			5.14592

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.90848271	Eh
Final Single Point Energy	-2149.93703631
Nuclear Repulsion	3110.05372666	Eh
Dispersion correction	-0.028553606	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License