Cyfluthrin_CONF344_gas

Title:	Cyfluthrin_CONF344_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454980
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_CONF344_gas
Cl	-1.774965	3.861643	-2.429290
Cl	-4.528075	4.724664	-2.492261
F	3.979468	-3.292972	1.945324
O	0.217984	0.908120	-0.823604
O	0.596049	2.401351	0.802727
O	2.400615	-3.948101	-0.182012
N	1.884258	0.349071	-3.622218
C	-2.455123	2.010868	1.432797
C	-2.275300	3.186986	0.535108
C	-1.646951	1.863525	0.155234
C	-3.783126	1.291155	1.425340
C	-1.783895	2.018933	2.783722
C	-3.375754	3.736463	-0.287024
C	-0.175032	1.778581	0.123970
C	-3.243337	4.063473	-1.565892
C	1.616073	0.792846	-1.060965
C	2.237810	-0.308948	-0.242791
C	1.753976	0.541620	-2.497584
C	2.000150	-1.642199	-0.562973
C	3.030255	0.006924	0.850342
C	2.578325	-2.653491	0.180636
C	3.617211	-1.000700	1.602434
C	3.398229	-2.315870	1.254992
C	1.777026	-4.803066	0.687114
C	0.872111	-4.373271	1.646852
C	2.060956	-6.152770	0.536217
C	0.258325	-5.311113	2.465337
C	1.436471	-7.075947	1.357444
C	0.534783	-6.661691	2.328227
H	-1.562061	3.928404	0.887360
H	-2.138936	1.311552	-0.636888
H	-3.656979	0.253876	1.737808
H	-4.479937	1.762568	2.121062
H	-4.250602	1.284387	0.440295
H	-1.569726	1.001811	3.115919
H	-0.851687	2.576964	2.792129
H	-2.451663	2.470920	3.518947
H	-4.337269	3.913074	0.180611
H	2.118518	1.738863	-0.838463
H	1.384135	-1.913077	-1.412136
H	3.196275	1.041352	1.119727
H	4.253073	-0.769226	2.446153
H	0.635212	-3.322959	1.758971
H	2.769406	-6.467691	-0.218418
H	-0.446195	-4.975852	3.215092
H	1.663078	-8.127357	1.240514
H	0.052880	-7.385645	2.971109

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	1.715316
Cl2	C15	1.716358
F3	C23	1.330085
O4	C14	1.345385
O4	C16	1.422772
O5	C14	1.201299
O6	C21	1.356138
O6	C24	1.369382
N7	C18	1.148412
C8	C10	1.518887
C8	C9	1.490448
C8	C12	1.508513
C8	C11	1.510508
C9	C10	1.513498
C9	H30	1.087424
C9	C13	1.479468
C10	H31	1.083596
C10	C14	1.474699
C11	H32	1.090641
C11	H34	1.090364
C11	H33	1.091698
C12	H36	1.086499
C12	H37	1.091220
C12	H35	1.091220
C13	C15	1.326640
C13	H38	1.083690
C16	C17	1.506624
C16	C18	1.464925
C16	H39	1.094032
C17	C20	1.386609
C17	C19	1.391602
C19	H40	1.083479
C19	C21	1.382010
C20	H41	1.081745
C20	C22	1.387612
C21	C23	1.393008
C22	H42	1.081556
C22	C23	1.377803
C24	C26	1.387475
C24	C25	1.387333
C25	H43	1.082519
C25	C27	1.387876
C26	H44	1.081920
C26	C28	1.384432
C27	C29	1.385384
C27	H45	1.082073
C28	C29	1.388189
C28	H46	1.081890
C29	H47	1.081498

Total SCF energy

	Value	Units
Total Energy	-2149.91196850	Eh
Nuclear Repulsion	2908.15555602	Eh
Electronic Energy	-5058.06752453	Eh
One Electron Energy	-8729.55475283	Eh
Two Electron Energy	3671.48722830	Eh
Potential Energy	-4293.44573849	Eh
Kinetic Energy	2143.53376999	Eh
Virial Ratio	2.00297555
Dispersion correction	-0.024293715	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.90358	3.98890	-0.91468
y	-18.59109	18.61242	0.02133
z	27.98375	-26.03687	1.94687
μ [Debye]			5.46776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.9119685	Eh
Final Single Point Energy	-2149.93626222
Nuclear Repulsion	2908.15555602	Eh
Dispersion correction	-0.024293715	Eh

Report data

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