Cyfluthrin_CONF169_gas

Title:	Cyfluthrin_CONF169_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454909
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_CONF169_gas
Cl	-4.533767	4.107988	1.476561
Cl	-4.267031	6.312084	-0.366539
F	2.366430	-4.494451	-1.528259
O	0.895401	1.492241	-0.511810
O	-0.717119	0.696216	0.820472
O	1.077995	-3.986888	0.827445
N	4.086597	2.148405	-0.023326
C	-2.563588	1.549868	-1.576047
C	-2.616561	2.589930	-0.497246
C	-1.272726	2.122403	-1.023597
C	-2.891605	1.929985	-3.000331
C	-3.002102	0.148789	-1.226897
C	-3.035649	3.973631	-0.755351
C	-0.386664	1.353662	-0.128013
C	-3.837352	4.693883	0.019749
C	1.871380	0.790342	0.251340
C	2.030854	-0.631686	-0.224179
C	3.110047	1.555567	0.093537
C	1.519595	-1.673360	0.539232
C	2.654347	-0.905404	-1.434951
C	1.631739	-2.982711	0.103131
C	2.769728	-2.211149	-1.881044
C	2.257655	-3.236276	-1.112000
C	1.887749	-4.915494	1.423213
C	3.243950	-4.718955	1.637984
C	1.266407	-6.081695	1.849357
C	3.977788	-5.710044	2.275477
C	2.011724	-7.057282	2.487755
C	3.372046	-6.880369	2.701361
H	-2.867008	2.204026	0.484245
H	-0.750369	2.800071	-1.689510
H	-2.463275	1.203075	-3.691720
H	-3.971732	1.939510	-3.153186
H	-2.508897	2.909464	-3.284304
H	-2.471994	-0.586612	-1.834552
H	-2.841988	-0.102188	-0.181684
H	-4.067718	0.042219	-1.435378
H	-2.662463	4.463231	-1.646257
H	1.605363	0.798262	1.312903
H	1.013480	-1.478623	1.476065
H	3.063426	-0.103042	-2.035549
H	3.253737	-2.439079	-2.820978
H	3.734757	-3.806465	1.325100
H	0.206784	-6.215046	1.676151
H	5.036004	-5.556435	2.440323
H	1.524526	-7.965590	2.816722
H	3.951899	-7.646943	3.196660

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	1.717722
Cl2	C15	1.718260
F3	C23	1.329702
O4	C14	1.345435
O4	C16	1.423936
O5	C14	1.200441
O6	C24	1.368558
O6	C21	1.356331
N7	C18	1.148374
C8	C11	1.510188
C8	C12	1.509047
C8	C10	1.516352
C8	C9	1.499449
C9	C13	1.468632
C9	H30	1.083960
C9	C10	1.517076
C10	H31	1.084219
C10	C14	1.475852
C11	H34	1.089259
C11	H33	1.090931
C11	H32	1.090818
C12	H37	1.091036
C12	H35	1.091363
C12	H36	1.086782
C13	C15	1.327505
C13	H38	1.082908
C16	C18	1.464502
C16	H39	1.094415
C16	C17	1.507884
C17	C20	1.389113
C17	C19	1.388981
C19	C21	1.384616
C19	H40	1.082465
C20	C22	1.384659
C20	H41	1.082519
C21	C23	1.390183
C22	C23	1.380048
C22	H42	1.081523
C24	C26	1.388413
C24	C25	1.387096
C25	C27	1.388227
C25	H43	1.082324
C26	C28	1.383770
C26	H44	1.081935
C27	C29	1.384905
C27	H45	1.081939
C28	C29	1.388309
C28	H46	1.081945
C29	H47	1.081289

Total SCF energy

	Value	Units
Total Energy	-2149.91453554	Eh
Nuclear Repulsion	2837.63304294	Eh
Electronic Energy	-4987.54757849	Eh
One Electron Energy	-8588.33515035	Eh
Two Electron Energy	3600.78757186	Eh
Potential Energy	-4293.44233328	Eh
Kinetic Energy	2143.52779774	Eh
Virial Ratio	2.00297955
Dispersion correction	-0.023172328	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.22038	-9.75788	-0.53750
y	-26.62862	25.86328	-0.76534
z	-7.50566	6.69990	-0.80575
μ [Debye]			3.13775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91453554	Eh
Final Single Point Energy	-2149.93770787
Nuclear Repulsion	2837.63304294	Eh
Dispersion correction	-0.023172328	Eh

Report data

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