Cyfluthrin_beta_CONF193_gas

Title:	Cyfluthrin_beta_CONF193_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455378
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_CONF193_gas
Cl	-3.075300	5.332806	-1.723243
Cl	-3.270431	6.890240	0.697150
F	0.567265	-5.268847	0.590222
O	0.505473	0.985079	1.147755
O	-0.522706	0.894327	-0.836291
O	1.233841	-4.041070	-1.739668
N	3.672694	0.750720	2.088082
C	-3.049749	1.696740	0.842483
C	-2.468602	2.925085	0.210355
C	-1.574001	1.998467	1.014265
C	-3.513671	0.587471	-0.070033
C	-3.895916	1.826460	2.087095
C	-2.728305	4.275041	0.727608
C	-0.520130	1.241493	0.311527
C	-2.986781	5.348960	-0.008729
C	1.583245	0.235658	0.605567
C	1.296470	-1.245059	0.601611
C	2.743442	0.539902	1.446876
C	1.403066	-1.968661	-0.576322
C	0.933200	-1.888632	1.778277
C	1.162012	-3.332614	-0.584159
C	0.677485	-3.248883	1.778188
C	0.798523	-3.959867	0.600194
C	2.367399	-4.762197	-2.001433
C	3.544993	-4.623663	-1.281060
C	2.294263	-5.645041	-3.071254
C	4.652296	-5.380052	-1.642201
C	3.407809	-6.389343	-3.418448
C	4.593489	-6.263007	-2.706825
H	-2.331928	2.855597	-0.862830
H	-1.287412	2.343507	2.001283
H	-2.957073	0.539629	-1.001914
H	-3.427515	-0.382226	0.423137
H	-4.565412	0.740514	-0.316380
H	-3.518524	2.566910	2.791359
H	-4.916319	2.110064	1.825212
H	-3.939620	0.872513	2.614180
H	-2.703127	4.424094	1.799904
H	1.811800	0.569354	-0.411873
H	1.666493	-1.480979	-1.506652
H	0.850924	-1.333065	2.703603
H	0.392640	-3.763358	2.685892
H	3.618205	-3.935303	-0.449584
H	1.367082	-5.742102	-3.620300
H	5.569696	-5.268847	-1.079519
H	3.346165	-7.076357	-4.252032
H	5.460916	-6.847308	-2.981233

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	1.716874
Cl2	C15	1.718798
F3	C23	1.329289
O4	C14	1.347919
O4	C16	1.420279
O5	C14	1.199173
O6	C24	1.368758
O6	C21	1.357303
N7	C18	1.148520
C8	C12	1.510591
C8	C11	1.509433
C8	C10	1.516041
C8	C9	1.498716
C9	C13	1.468801
C9	H30	1.084082
C9	C10	1.518290
C10	H31	1.084154
C10	C14	1.475634
C11	H33	1.091307
C11	H32	1.086505
C11	H34	1.090994
C12	H35	1.089348
C12	H36	1.090979
C12	H37	1.090754
C13	H38	1.082899
C13	C15	1.327518
C16	C17	1.508237
C16	C18	1.465067
C16	H39	1.094886
C17	C20	1.389494
C17	C19	1.386538
C19	H40	1.082932
C19	C21	1.385112
C20	C22	1.384078
C20	H41	1.082429
C21	C23	1.388619
C22	C23	1.381238
C22	H42	1.081549
C24	C25	1.387392
C24	C26	1.388985
C25	C27	1.388765
C25	H43	1.081920
C26	H44	1.081914
C26	C28	1.383660
C27	C29	1.384374
C27	H45	1.081943
C28	C29	1.388598
C28	H46	1.081966
C29	H47	1.081266

Total SCF energy

	Value	Units
Total Energy	-2149.91368305	Eh
Nuclear Repulsion	2830.57642836	Eh
Electronic Energy	-4980.49011141	Eh
One Electron Energy	-8574.16303274	Eh
Two Electron Energy	3593.67292133	Eh
Potential Energy	-4293.44297677	Eh
Kinetic Energy	2143.52929373	Eh
Virial Ratio	2.00297845
Dispersion correction	-0.023169649	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.42862	-4.42788	-0.99927
y	-27.77064	27.21135	-0.55929
z	2.96227	-2.64041	0.32186
μ [Debye]			3.02350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91368305	Eh
Final Single Point Energy	-2149.9368527
Nuclear Repulsion	2830.57642836	Eh
Dispersion correction	-0.023169649	Eh

Report data

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