Cyfluthrin_beta_CONF57_gas

Title:	Cyfluthrin_beta_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455440
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_CONF57_gas
Cl	-3.363194	4.937507	-1.647479
Cl	-4.956876	5.483559	0.695154
F	2.905766	-2.969468	-2.647388
O	0.841662	1.082128	1.670825
O	0.770268	2.214037	-0.256471
O	0.864079	-3.288096	-0.866883
N	3.189095	-0.108929	3.673793
C	-2.238605	1.115184	0.101766
C	-2.135201	2.615555	0.057199
C	-1.243646	1.838695	0.989793
C	-1.764018	0.338130	-1.101740
C	-3.409517	0.469413	0.802439
C	-3.179874	3.488663	0.611205
C	0.203948	1.768026	0.700167
C	-3.750975	4.499095	-0.032987
C	2.211102	0.805632	1.430163
C	2.403666	-0.211251	0.329069
C	2.740640	0.298512	2.698306
C	1.574478	-1.324456	0.263655
C	3.404819	-0.039995	-0.612116
C	1.731778	-2.250841	-0.750773
C	3.588953	-0.977153	-1.617405
C	2.750966	-2.069513	-1.680941
C	1.283733	-4.552926	-0.552989
C	2.425299	-4.812564	0.190945
C	0.472202	-5.591262	-0.989658
C	2.751044	-6.127932	0.491931
C	0.809329	-6.896540	-0.676636
C	1.950606	-7.173873	0.063414
H	-1.630277	3.003135	-0.820359
H	-1.489845	1.839801	2.046552
H	-0.940570	0.820032	-1.625008
H	-1.438849	-0.664585	-0.816293
H	-2.584363	0.227615	-1.812634
H	-3.165533	-0.556857	1.080518
H	-3.705068	0.990873	1.711979
H	-4.278378	0.438633	0.143273
H	-3.516270	3.310697	1.625228
H	2.755303	1.722719	1.178901
H	0.785411	-1.480577	0.989158
H	4.041236	0.834503	-0.577890
H	4.363457	-0.852767	-2.361840
H	3.056183	-4.009043	0.548254
H	-0.414136	-5.370477	-1.569526
H	3.641239	-6.328360	1.073219
H	0.174765	-7.703480	-1.018520
H	2.211188	-8.195418	0.303688

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	1.717313
Cl2	C15	1.718591
F3	C23	1.329625
O4	C16	1.417651
O4	C14	1.348819
O5	C14	1.197832
O6	C24	1.369100
O6	C21	1.357307
N7	C18	1.148344
C8	C9	1.504590
C8	C10	1.517235
C8	C12	1.509635
C8	C11	1.509130
C9	C13	1.469892
C9	H30	1.084101
C9	C10	1.506026
C10	H31	1.085060
C10	C14	1.477974
C11	H32	1.088166
C11	H34	1.091123
C11	H33	1.092086
C12	H35	1.090911
C12	H36	1.089281
C12	H37	1.091039
C13	H38	1.083087
C13	C15	1.327446
C16	C17	1.511139
C16	C18	1.464844
C16	H39	1.095598
C17	C20	1.384726
C17	C19	1.389625
C19	H40	1.083215
C19	C21	1.382750
C20	C22	1.386642
C20	H41	1.082102
C21	C23	1.391703
C22	C23	1.378227
C22	H42	1.081440
C24	C25	1.387091
C24	C26	1.388310
C25	C27	1.388127
C25	H43	1.082280
C26	H44	1.081937
C26	C28	1.383975
C27	C29	1.385034
C27	H45	1.081903
C28	C29	1.388201
C28	H46	1.081993
C29	H47	1.081290

Total SCF energy

	Value	Units
Total Energy	-2149.91247219	Eh
Nuclear Repulsion	2901.64200038	Eh
Electronic Energy	-5051.55447256	Eh
One Electron Energy	-8716.29603066	Eh
Two Electron Energy	3664.74155810	Eh
Potential Energy	-4293.44396606	Eh
Kinetic Energy	2143.53149387	Eh
Virial Ratio	2.00297685
Dispersion correction	-0.024940313	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.72694	-7.05151	-0.32457
y	-31.59767	31.17700	-0.42067
z	4.31706	-4.76460	-0.44754
μ [Debye]			1.76577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91247219	Eh
Final Single Point Energy	-2149.9374125
Nuclear Repulsion	2901.64200038	Eh
Dispersion correction	-0.024940313	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License