Cyfluthrin_beta_CONF68_gas

Title:	Cyfluthrin_beta_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455450
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_CONF68_gas
Cl	-2.901676	5.702900	-0.723005
Cl	-4.901046	5.521257	1.347540
F	2.793283	-2.722772	-3.143023
O	0.539300	0.648304	1.628733
O	0.780442	2.225145	0.060727
O	0.942231	-3.558163	-1.350733
N	2.574646	-1.060993	3.596706
C	-2.276492	1.359452	-0.274339
C	-2.121626	2.790610	0.162313
C	-1.397209	1.702709	0.913886
C	-1.653415	0.950998	-1.587446
C	-3.551580	0.612215	0.034704
C	-3.210019	3.521495	0.824398
C	0.071028	1.599193	0.796930
C	-3.609477	4.749499	0.517510
C	1.911700	0.315146	1.476394
C	2.153282	-0.496108	0.227042
C	2.266922	-0.451250	2.673376
C	1.452378	-1.680104	0.029384
C	3.050739	-0.058306	-0.733428
C	1.655939	-2.427519	-1.116184
C	3.273131	-0.807790	-1.878187
C	2.580808	-1.987257	-2.056773
C	1.393563	-4.747791	-0.847891
C	2.553902	-4.874673	-0.098392
C	0.604760	-5.858368	-1.121360
C	2.918215	-6.128078	0.376089
C	0.983750	-7.099320	-0.641692
C	2.142153	-7.243259	0.110478
H	-1.485921	3.389917	-0.479301
H	-1.793501	1.406669	1.879363
H	-0.779203	1.542888	-1.849123
H	-1.354338	-0.098966	-1.566133
H	-2.382620	1.070221	-2.390170
H	-3.955448	0.841864	1.019873
H	-4.321407	0.848839	-0.701262
H	-3.376057	-0.463839	-0.000663
H	-3.741363	3.031639	1.630962
H	2.531606	1.217585	1.456326
H	0.741612	-2.038316	0.764905
H	3.576836	0.877166	-0.598748
H	3.973687	-0.478785	-2.633428
H	3.175559	-4.018588	0.127392
H	-0.296307	-5.740678	-1.708791
H	3.822338	-6.223028	0.962706
H	0.366123	-7.961186	-0.857231
H	2.433707	-8.214536	0.485608

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	1.717217
Cl2	C15	1.718345
F3	C23	1.328935
O4	C14	1.347355
O4	C16	1.420452
O5	C14	1.198782
O6	C24	1.368125
O6	C21	1.357479
N7	C18	1.148485
C8	C9	1.504281
C8	C10	1.517512
C8	C12	1.509874
C8	C11	1.509738
C9	H30	1.083955
C9	C13	1.468724
C9	C10	1.507704
C10	C14	1.476521
C10	H31	1.084819
C11	H33	1.091937
C11	H34	1.091018
C11	H32	1.087683
C12	H37	1.090849
C12	H36	1.090995
C12	H35	1.089223
C13	H38	1.082973
C13	C15	1.327306
C16	C18	1.465029
C16	C17	1.509098
C16	H39	1.095026
C17	C20	1.385497
C17	C19	1.390029
C19	H40	1.083741
C19	C21	1.382893
C20	C22	1.386239
C20	H41	1.081677
C21	C23	1.390655
C22	C23	1.379256
C22	H42	1.081394
C24	C25	1.387168
C24	C26	1.389380
C25	C27	1.388841
C25	H43	1.081812
C26	H44	1.082057
C26	C28	1.383357
C27	H45	1.081930
C27	C29	1.384359
C28	C29	1.388660
C28	H46	1.082004
C29	H47	1.081252

Total SCF energy

	Value	Units
Total Energy	-2149.91299058	Eh
Nuclear Repulsion	2887.26572841	Eh
Electronic Energy	-5037.17871899	Eh
One Electron Energy	-8687.53145092	Eh
Two Electron Energy	3650.35273193	Eh
Potential Energy	-4293.44897369	Eh
Kinetic Energy	2143.53598312	Eh
Virial Ratio	2.00297499
Dispersion correction	-0.024516240	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.85134	-6.17970	-0.32835
y	-31.77395	31.54105	-0.23290
z	-1.68924	1.08130	-0.60794
μ [Debye]			1.85333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91299058	Eh
Final Single Point Energy	-2149.93750682
Nuclear Repulsion	2887.26572841	Eh
Dispersion correction	-0.024516240	Eh

Report data

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