Cyfluthrin_CONF245_gas

Title:	Cyfluthrin_CONF245_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454937
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_CONF245_gas
Cl	-3.778306	4.640314	0.802744
Cl	-4.875006	4.848318	-1.856338
F	4.087726	-3.993160	0.142427
O	1.115065	1.334512	-0.935113
O	0.172589	1.561871	1.086230
O	2.582974	-2.853637	2.117104
N	3.920015	2.815162	-1.887863
C	-2.359788	0.503306	-0.407257
C	-2.447130	1.992129	-0.263979
C	-1.199167	1.368197	-0.863619
C	-3.128330	-0.196286	-1.503669
C	-2.258818	-0.323552	0.852568
C	-3.301547	2.819796	-1.123843
C	0.062923	1.439434	-0.103745
C	-3.899923	3.948809	-0.763768
C	2.417616	1.330217	-0.352173
C	2.927323	-0.084217	-0.227482
C	3.253811	2.160680	-1.219603
C	2.543057	-0.829431	0.884092
C	3.699078	-0.676534	-1.216414
C	2.927851	-2.151369	1.008848
C	4.097310	-1.999605	-1.095341
C	3.712907	-2.723805	0.012211
C	1.743767	-3.926875	1.989519
C	1.728470	-4.822898	3.049404
C	0.918190	-4.119342	0.891058
C	0.884996	-5.919217	3.003089
C	0.083512	-5.227773	0.857504
C	0.061810	-6.132388	1.905816
H	-2.315796	2.355187	0.748799
H	-1.079963	1.453089	-1.937632
H	-3.125756	0.345658	-2.448570
H	-2.696021	-1.178995	-1.696309
H	-4.168048	-0.342831	-1.207222
H	-1.794534	0.208979	1.677985
H	-3.259293	-0.620477	1.170535
H	-1.686297	-1.236160	0.675724
H	-3.458018	2.501955	-2.146949
H	2.391136	1.803435	0.633809
H	1.938803	-0.388615	1.667167
H	4.010401	-0.111943	-2.085611
H	4.710707	-2.467049	-1.853614
H	2.378631	-4.656485	3.897994
H	0.913732	-3.420010	0.064941
H	0.878331	-6.617077	3.829792
H	-0.555068	-5.379806	-0.002647
H	-0.589794	-6.994519	1.870207

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	1.716662
Cl2	C15	1.718608
F3	C23	1.329928
O4	C16	1.427052
O4	C14	1.345059
O5	C14	1.201273
O6	C21	1.356596
O6	C24	1.368352
N7	C18	1.148367
C8	C9	1.498249
C8	C10	1.517677
C8	C12	1.510314
C8	C11	1.510697
C9	H30	1.083872
C9	C13	1.467797
C9	C10	1.518641
C10	H31	1.083937
C10	C14	1.474908
C11	H32	1.089288
C11	H33	1.090742
C11	H34	1.091041
C12	H35	1.086491
C12	H36	1.090971
C12	H37	1.091745
C13	C15	1.327546
C13	H38	1.082706
C16	C17	1.508633
C16	H39	1.093982
C16	C18	1.463327
C17	C19	1.392337
C17	C20	1.387239
C19	C21	1.382444
C19	H40	1.082889
C20	H41	1.082215
C20	C22	1.386998
C21	C23	1.391862
C22	C23	1.378007
C22	H42	1.081544
C24	C25	1.387965
C24	C26	1.387529
C25	H43	1.081900
C25	C27	1.384019
C26	H44	1.082384
C26	C28	1.387960
C27	H45	1.081892
C27	C29	1.388195
C28	C29	1.384831
C28	H46	1.082016
C29	H47	1.081261

Total SCF energy

	Value	Units
Total Energy	-2149.91440675	Eh
Nuclear Repulsion	2894.35669698	Eh
Electronic Energy	-5044.27110374	Eh
One Electron Energy	-8701.53858302	Eh
Two Electron Energy	3657.26747929	Eh
Potential Energy	-4293.43889134	Eh
Kinetic Energy	2143.52448459	Eh
Virial Ratio	2.00298104
Dispersion correction	-0.023868733	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.05401	-0.85070	-0.90471
y	-32.00860	30.43897	-1.56963
z	2.70142	-2.87061	-0.16919
μ [Debye]			4.62500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91440675	Eh
Final Single Point Energy	-2149.93827548
Nuclear Repulsion	2894.35669698	Eh
Dispersion correction	-0.023868733	Eh

Report data

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