Cyfluthrin_CONF321_gas

Title:	Cyfluthrin_CONF321_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454970
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_CONF321_gas
Cl	-2.690197	3.797817	1.273052
Cl	-4.709519	5.260869	-0.184094
F	4.189571	-3.286120	-1.918476
O	0.649674	1.502524	-0.004674
O	-0.939245	-0.004178	0.461043
O	2.146600	-3.925765	-0.355854
N	3.212201	2.610701	1.764492
C	-2.194552	1.172459	-2.176756
C	-2.904510	1.691649	-0.972123
C	-1.400763	1.801097	-1.041125
C	-2.237824	1.983728	-3.449602
C	-2.155405	-0.316895	-2.414329
C	-3.735619	2.914653	-1.026532
C	-0.585780	0.985770	-0.120906
C	-3.713665	3.864943	-0.101751
C	1.558228	0.808859	0.845358
C	2.287906	-0.285672	0.107176
C	2.480194	1.827801	1.352114
C	1.870209	-1.602141	0.262504
C	3.337102	0.015076	-0.750387
C	2.511728	-2.625363	-0.420047
C	3.976448	-1.000278	-1.442272
C	3.567490	-2.305246	-1.268390
C	1.575638	-4.416320	0.788303
C	2.179036	-4.251945	2.027939
C	0.399624	-5.137022	0.660838
C	1.588344	-4.817350	3.146751
C	-0.175011	-5.706563	1.787363
C	0.412710	-5.545900	3.032625
H	-3.261587	0.931136	-0.281793
H	-0.991317	2.781235	-1.255999
H	-1.373624	1.757837	-4.075350
H	-3.133506	1.746232	-4.027181
H	-2.238557	3.057932	-3.262821
H	-2.187055	-0.894843	-1.494292
H	-3.013586	-0.611407	-3.020842
H	-1.253875	-0.600414	-2.959737
H	-4.427156	3.034945	-1.852250
H	1.027743	0.386083	1.704108
H	1.034123	-1.831527	0.910682
H	3.674059	1.036056	-0.874156
H	4.803229	-0.787044	-2.106054
H	3.103803	-3.696276	2.118440
H	-0.052806	-5.253760	-0.314918
H	2.057728	-4.693760	4.113620
H	-1.091312	-6.273056	1.688519
H	-0.039986	-5.987785	3.909729

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	1.715248
Cl2	C15	1.716716
F3	C23	1.331056
O4	C16	1.424498
O4	C14	1.344207
O5	C14	1.201499
O6	C24	1.369576
O6	C21	1.352215
N7	C18	1.148400
C8	C9	1.491556
C8	C12	1.508691
C8	C11	1.510022
C8	C10	1.521494
C9	C10	1.509303
C9	C13	1.479676
C9	H30	1.087400
C10	H31	1.083738
C10	C14	1.475045
C11	H34	1.090322
C11	H32	1.090609
C11	H33	1.091901
C12	H35	1.086965
C12	H37	1.091150
C12	H36	1.091362
C13	C15	1.326180
C13	H38	1.083745
C16	C17	1.508423
C16	H39	1.094352
C16	C18	1.464604
C17	C19	1.389852
C17	C20	1.388048
C19	H40	1.082494
C19	C21	1.387230
C20	H41	1.082247
C20	C22	1.385067
C21	C23	1.391688
C22	H42	1.081500
C22	C23	1.378558
C24	C25	1.388454
C24	C26	1.385160
C25	H43	1.082660
C25	C27	1.385763
C26	H44	1.081860
C26	C28	1.386954
C27	H45	1.081865
C27	C29	1.387777
C28	H46	1.081800
C28	C29	1.386328
C29	H47	1.081438

Total SCF energy

	Value	Units
Total Energy	-2149.91293678	Eh
Nuclear Repulsion	2928.22250213	Eh
Electronic Energy	-5078.13543891	Eh
One Electron Energy	-8769.78658250	Eh
Two Electron Energy	3691.65114359	Eh
Potential Energy	-4293.44631494	Eh
Kinetic Energy	2143.53337816	Eh
Virial Ratio	2.00297619
Dispersion correction	-0.024444873	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.45489	-0.61834	-1.07324
y	-23.70939	22.89517	-0.81422
z	-10.16701	9.32029	-0.84672
μ [Debye]			4.04436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91293678	Eh
Final Single Point Energy	-2149.93738165
Nuclear Repulsion	2928.22250213	Eh
Dispersion correction	-0.024444873	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License