Cyfluthrin_CONF328_gas

Title:	Cyfluthrin_CONF328_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454972
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_CONF328_gas
Cl	-2.845276	3.051031	-2.473857
Cl	-5.471745	3.795664	-1.533621
F	4.429227	-2.038668	2.748766
O	0.203890	0.665109	-0.859684
O	0.865129	2.720774	-0.261492
O	2.886267	-3.573902	1.262389
N	1.160082	-1.118152	-3.474788
C	-1.590662	2.513293	1.668203
C	-1.953832	3.332012	0.475411
C	-1.341874	1.967325	0.269184
C	-2.690475	1.818898	2.435636
C	-0.446571	2.967116	2.541418
C	-3.364815	3.571798	0.100107
C	0.017756	1.869455	-0.292447
C	-3.830534	3.482303	-1.138419
C	1.507597	0.378945	-1.363381
C	2.342649	-0.294134	-0.303216
C	1.305684	-0.462763	-2.543316
C	2.208637	-1.657052	-0.057274
C	3.193911	0.474326	0.476820
C	2.915693	-2.253870	0.974287
C	3.908289	-0.117355	1.508401
C	3.757913	-1.463530	1.753713
C	1.781934	-4.317666	0.938079
C	0.515045	-3.955527	1.374287
C	1.977543	-5.476382	0.205494
C	-0.564491	-4.766298	1.062720
C	0.889504	-6.284087	-0.090746
C	-0.382932	-5.931031	0.330995
H	-1.279601	4.157502	0.259949
H	-2.012809	1.174775	-0.040550
H	-3.126935	2.490797	3.177125
H	-3.495741	1.467377	1.790160
H	-2.293778	0.954248	2.969354
H	-0.830111	3.610254	3.335351
H	0.043785	2.115574	3.015857
H	0.307484	3.528498	1.996290
H	-4.061268	3.868078	0.875791
H	1.999539	1.299396	-1.690848
H	1.559455	-2.263294	-0.677917
H	3.295107	1.534931	0.292796
H	4.576303	0.465303	2.128020
H	0.373623	-3.052708	1.954457
H	2.974074	-5.740743	-0.122170
H	-1.553251	-4.486868	1.400988
H	1.040063	-7.190602	-0.661362
H	-1.229188	-6.561121	0.094008

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	1.714679
Cl2	C15	1.716960
F3	C23	1.331006
O4	C14	1.344192
O4	C16	1.426623
O5	C14	1.201559
O6	C24	1.370370
O6	C21	1.351426
N7	C18	1.148205
C8	C9	1.491625
C8	C12	1.509107
C8	C11	1.510207
C8	C10	1.522245
C9	C13	1.479602
C9	H30	1.087403
C9	C10	1.509766
C10	H31	1.083616
C10	C14	1.474314
C11	H34	1.090799
C11	H33	1.090257
C11	H32	1.091674
C12	H37	1.086698
C12	H36	1.091176
C12	H35	1.091357
C13	C15	1.326216
C13	H38	1.083750
C16	H39	1.093833
C16	C17	1.508077
C16	C18	1.463382
C17	C19	1.391399
C17	C20	1.386951
C19	H40	1.083589
C19	C21	1.385727
C20	H41	1.081198
C20	C22	1.387293
C21	C23	1.393369
C22	C23	1.376582
C22	H42	1.081509
C24	C25	1.387959
C24	C26	1.384762
C25	H43	1.082441
C25	C27	1.385576
C26	H44	1.081815
C26	C28	1.387074
C27	C29	1.387439
C27	H45	1.081736
C28	H46	1.081684
C28	C29	1.386221
C29	H47	1.081354

Total SCF energy

	Value	Units
Total Energy	-2149.91266229	Eh
Nuclear Repulsion	2935.47145178	Eh
Electronic Energy	-5085.38411407	Eh
One Electron Energy	-8784.22307492	Eh
Two Electron Energy	3698.83896085	Eh
Potential Energy	-4293.44905944	Eh
Kinetic Energy	2143.53639715	Eh
Virial Ratio	2.00297465
Dispersion correction	-0.024560849	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.03780	-4.64976	-0.61196
y	-9.99903	10.35536	0.35633
z	21.42387	-19.90693	1.51695
μ [Debye]			4.25521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91266229	Eh
Final Single Point Energy	-2149.93722314
Nuclear Repulsion	2935.47145178	Eh
Dispersion correction	-0.024560849	Eh

Report data

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