Cyfluthrin_CONF39_gas

Title:	Cyfluthrin_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454989
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_CONF39_gas
Cl	-3.783689	4.476669	1.300367
Cl	-5.652868	3.898043	-0.821554
F	4.380137	-2.577519	2.336987
O	0.810527	0.713348	-1.604195
O	0.814562	2.117450	0.136822
O	2.664345	-3.624717	0.578371
N	2.971887	-0.047959	-3.991192
C	-1.931741	0.635125	0.635475
C	-2.162372	2.044147	0.168654
C	-1.240845	1.142097	-0.616675
C	-3.002808	-0.407326	0.423967
C	-1.147826	0.429756	1.907975
C	-3.433982	2.459923	-0.442269
C	0.211254	1.407981	-0.618687
C	-4.183646	3.476920	-0.036570
C	2.230719	0.749772	-1.616480
C	2.818881	-0.141049	-0.549859
C	2.627007	0.301555	-2.953210
C	2.435390	-1.475430	-0.485169
C	3.729911	0.365166	0.362510
C	2.962745	-2.305236	0.490175
C	4.272527	-0.461612	1.333977
C	3.880523	-1.781512	1.395991
C	1.354965	-4.010816	0.482604
C	0.351865	-3.363455	1.191534
C	1.064398	-5.109475	-0.310671
C	-0.951019	-3.826722	1.098995
C	-0.243083	-5.564728	-0.390837
C	-1.256199	-4.923969	0.306276
H	-1.659068	2.802013	0.758694
H	-1.621298	0.734078	-1.546808
H	-3.732400	-0.373326	1.234545
H	-3.545943	-0.280332	-0.511449
H	-2.559758	-1.404088	0.407901
H	-0.600844	-0.514424	1.872626
H	-0.431126	1.223095	2.104468
H	-1.833049	0.384696	2.755684
H	-3.799128	1.903014	-1.296484
H	2.594131	1.773934	-1.482834
H	1.727801	-1.880929	-1.199272
H	4.015386	1.407885	0.327410
H	4.981867	-0.082104	2.056624
H	0.588069	-2.518065	1.825491
H	1.859875	-5.602897	-0.853163
H	-1.730176	-3.332810	1.665189
H	-0.469104	-6.423454	-1.008698
H	-2.274543	-5.281663	0.239729

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	1.716643
Cl2	C15	1.718184
F3	C23	1.329930
O4	C14	1.346428
O4	C16	1.420712
O5	C14	1.199217
O6	C21	1.355674
O6	C24	1.368474
N7	C18	1.148263
C8	C12	1.508627
C8	C9	1.502150
C8	C10	1.517313
C8	C11	1.509511
C9	H30	1.084354
C9	C13	1.470744
C9	C10	1.509850
C10	H31	1.084607
C10	C14	1.476242
C11	H32	1.091099
C11	H33	1.089094
C11	H34	1.090911
C12	H36	1.087040
C12	H35	1.091748
C12	H37	1.090950
C13	C15	1.326978
C13	H38	1.083126
C16	H39	1.094914
C16	C18	1.464510
C16	C17	1.509032
C17	C20	1.385152
C17	C19	1.389900
C19	C21	1.384911
C19	H40	1.083999
C20	C22	1.386269
C20	H41	1.081661
C21	C23	1.391800
C22	H42	1.081392
C22	C23	1.378278
C24	C26	1.385917
C24	C25	1.388477
C25	H43	1.082764
C25	C27	1.385888
C26	C28	1.386791
C26	H44	1.081918
C27	H45	1.082410
C27	C29	1.387620
C28	C29	1.386702
C28	H46	1.081780
C29	H47	1.081387

Total SCF energy

	Value	Units
Total Energy	-2149.91235870	Eh
Nuclear Repulsion	2964.45942691	Eh
Electronic Energy	-5114.37178561	Eh
One Electron Energy	-8841.59180903	Eh
Two Electron Energy	3727.22002342	Eh
Potential Energy	-4293.45336649	Eh
Kinetic Energy	2143.54100780	Eh
Virial Ratio	2.00297235
Dispersion correction	-0.026444088	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.22363	-3.06367	-0.84003
y	-24.40413	23.99956	-0.40457
z	3.43830	-2.62512	0.81318
μ [Debye]			3.14464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.9123587	Eh
Final Single Point Energy	-2149.93880279
Nuclear Repulsion	2964.45942691	Eh
Dispersion correction	-0.026444088	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License