Cyfluthrin_beta_CONF180_gas

Title:	Cyfluthrin_beta_CONF180_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455372
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_beta_CONF180_gas
Cl	-5.585903	2.261747	0.484322
Cl	-5.374008	5.138151	0.495819
F	3.716272	-3.144239	2.257973
O	0.735599	1.538404	-0.615375
O	-0.976731	0.133373	-0.299279
O	1.894985	-4.026990	0.525151
N	3.255273	1.712263	-2.746813
C	-1.457265	2.125526	2.116900
C	-2.489282	2.312183	1.042306
C	-1.021329	2.321450	0.676648
C	-1.349777	0.767299	2.767149
C	-1.139790	3.259911	3.061397
C	-3.261442	3.554119	0.900919
C	-0.468060	1.203390	-0.112960
C	-4.564473	3.630688	0.658805
C	1.431474	0.511627	-1.311388
C	2.065672	-0.475290	-0.361880
C	2.447299	1.199914	-2.111489
C	1.680636	-1.806286	-0.392644
C	3.007564	-0.043671	0.564351
C	2.250280	-2.721557	0.481623
C	3.561212	-0.944306	1.457108
C	3.184053	-2.272096	1.406436
C	1.797282	-4.747153	-0.633840
C	0.860605	-5.769998	-0.650692
C	2.613551	-4.517537	-1.733776
C	0.739692	-6.565643	-1.778310
C	2.472212	-5.315605	-2.859450
C	1.537248	-6.338835	-2.890432
H	-3.012795	1.405628	0.760682
H	-0.572337	3.284708	0.461039
H	-1.980387	0.737684	3.656757
H	-1.660728	-0.044350	2.114323
H	-0.323860	0.569506	3.083360
H	-1.860222	3.288978	3.880079
H	-0.148288	3.122312	3.494956
H	-1.148375	4.236609	2.579263
H	-2.735257	4.496489	0.989041
H	0.760090	-0.013179	-1.998929
H	0.925630	-2.139943	-1.093654
H	3.317741	0.992943	0.591609
H	4.297348	-0.628057	2.183637
H	0.238749	-5.938002	0.218516
H	3.358661	-3.732543	-1.719271
H	0.009890	-7.364242	-1.787564
H	3.108201	-5.135646	-3.716009
H	1.434832	-6.957929	-3.771074

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	1.716905
Cl2	C15	1.718824
F3	C23	1.330040
O4	C14	1.346644
O4	C16	1.422303
O5	C14	1.199332
O6	C21	1.353619
O6	C24	1.368006
N7	C18	1.148460
C8	C11	1.509688
C8	C9	1.501550
C8	C12	1.509866
C8	C10	1.517482
C9	C13	1.469226
C9	C10	1.512838
C9	H30	1.084076
C10	H31	1.084411
C10	C14	1.476362
C11	H34	1.091612
C11	H32	1.090848
C11	H33	1.087036
C12	H37	1.089250
C12	H36	1.090863
C12	H35	1.090920
C13	H38	1.082912
C13	C15	1.327544
C16	C18	1.464855
C16	H39	1.094939
C16	C17	1.509231
C17	C19	1.385911
C17	C20	1.389734
C19	H40	1.082948
C19	C21	1.388005
C20	H41	1.082368
C20	C22	1.383721
C21	C23	1.388966
C22	C23	1.381247
C22	H42	1.081552
C24	C25	1.387033
C24	C26	1.388840
C25	C27	1.385350
C25	H43	1.081875
C26	H44	1.082412
C26	C28	1.387095
C27	C29	1.387210
C27	H45	1.081877
C28	H46	1.081924
C28	C29	1.386404
C29	H47	1.081340

Total SCF energy

	Value	Units
Total Energy	-2149.91359047	Eh
Nuclear Repulsion	2867.23851144	Eh
Electronic Energy	-5017.15210191	Eh
One Electron Energy	-8647.50990430	Eh
Two Electron Energy	3630.35780239	Eh
Potential Energy	-4293.43827902	Eh
Kinetic Energy	2143.52468855	Eh
Virial Ratio	2.00298056
Dispersion correction	-0.023632102	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.37019	-17.54359	-0.17340
y	-14.14555	13.99499	-0.15057
z	4.45738	-3.65447	0.80290
μ [Debye]			2.12265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91359047	Eh
Final Single Point Energy	-2149.93722258
Nuclear Repulsion	2867.23851144	Eh
Dispersion correction	-0.023632102	Eh

Report data

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