Cyfluthrin_beta_CONF83_gas

Title:	Cyfluthrin_beta_CONF83_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455458
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_CONF83_gas
Cl	-3.175895	5.257411	-1.024990
Cl	-5.401360	4.664244	0.712295
F	4.231421	-2.175459	-2.676004
O	0.503027	0.567412	1.548069
O	0.763601	2.170744	0.010127
O	2.190548	-3.326623	-1.439939
N	2.379085	-0.864943	3.860298
C	-2.071577	0.981454	-0.818611
C	-2.177542	2.377219	-0.273536
C	-1.423670	1.327969	0.508580
C	-1.225742	0.767531	-2.049591
C	-3.262320	0.055868	-0.752117
C	-3.431439	2.913142	0.272578
C	0.043609	1.439985	0.630064
C	-3.928604	4.116831	0.014982
C	1.915183	0.479693	1.667769
C	2.542977	-0.223477	0.489563
C	2.157080	-0.270548	2.902919
C	2.054857	-1.466650	0.102584
C	3.585746	0.364907	-0.202865
C	2.623151	-2.135604	-0.969080
C	4.160382	-0.296880	-1.277896
C	3.682284	-1.533860	-1.647561
C	1.598958	-4.227530	-0.594367
C	0.441370	-4.847307	-1.037742
C	2.154833	-4.556594	0.635042
C	-0.163797	-5.808942	-0.242569
C	1.531963	-5.509999	1.424793
C	0.373154	-6.138945	0.992401
H	-1.544114	3.102167	-0.771805
H	-1.913485	0.907692	1.380243
H	-1.844656	0.877901	-2.941303
H	-0.401929	1.472937	-2.131172
H	-0.806113	-0.240315	-2.061015
H	-2.936785	-0.982880	-0.824359
H	-3.829886	0.152600	0.172489
H	-3.944727	0.251025	-1.580723
H	-4.005447	2.290325	0.947481
H	2.357791	1.475056	1.782194
H	1.232422	-1.920748	0.642149
H	3.950114	1.342671	0.081695
H	4.977054	0.144126	-1.832929
H	0.028525	-4.582436	-2.002194
H	3.063477	-4.077553	0.976601
H	-1.064459	-6.296695	-0.590930
H	1.962016	-5.763617	2.384420
H	-0.104875	-6.884146	1.613274

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	1.717276
Cl2	C15	1.718987
F3	C23	1.330750
O4	C16	1.419932
O4	C14	1.347287
O5	C14	1.198632
O6	C24	1.369892
O6	C21	1.351806
N7	C18	1.148550
C8	C9	1.502164
C8	C10	1.517001
C8	C12	1.509636
C8	C11	1.508811
C9	H30	1.083998
C9	C13	1.468915
C9	C10	1.510283
C10	H31	1.084596
C10	C14	1.476555
C11	H34	1.091775
C11	H32	1.091048
C11	H33	1.087622
C12	H35	1.090958
C12	H36	1.089213
C12	H37	1.091033
C13	C15	1.327553
C13	H38	1.082996
C16	C17	1.508888
C16	C18	1.465255
C16	H39	1.095328
C17	C19	1.390501
C17	C20	1.383119
C19	H40	1.083390
C19	C21	1.385251
C20	H41	1.081555
C20	C22	1.387033
C21	C23	1.394344
C22	H42	1.081435
C22	C23	1.376717
C24	C26	1.388786
C24	C25	1.385899
C25	H43	1.082019
C25	C27	1.386820
C26	H44	1.082486
C26	C28	1.385877
C27	C29	1.386495
C27	H45	1.081874
C28	C29	1.387579
C28	H46	1.081735
C29	H47	1.081351

Total SCF energy

	Value	Units
Total Energy	-2149.91322749	Eh
Nuclear Repulsion	2919.08178753	Eh
Electronic Energy	-5068.99501501	Eh
One Electron Energy	-8751.24419258	Eh
Two Electron Energy	3682.24917757	Eh
Potential Energy	-4293.44681846	Eh
Kinetic Energy	2143.53359097	Eh
Virial Ratio	2.00297622
Dispersion correction	-0.024494816	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.30230	-3.91504	-0.61274
y	-28.99493	28.54621	-0.44872
z	-1.12692	0.61266	-0.51426
μ [Debye]			2.33134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91322749	Eh
Final Single Point Energy	-2149.9377223
Nuclear Repulsion	2919.08178753	Eh
Dispersion correction	-0.024494816	Eh

Report data

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