Cyfluthrin_CONF285_gas

Title:	Cyfluthrin_CONF285_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454950
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_CONF285_gas
Cl	-2.733035	3.626115	-2.441209
Cl	-5.284227	4.502748	-1.413915
F	4.299202	-1.741968	2.762525
O	-0.044563	0.496314	-1.076290
O	0.787965	2.470905	-0.430071
O	2.209263	-3.177757	1.988723
N	0.891770	-1.731708	-3.351035
C	-1.653078	2.266640	1.562363
C	-1.898629	3.285349	0.500529
C	-1.473906	1.896935	0.096047
C	-2.836360	1.625425	2.246356
C	-0.454898	2.426682	2.464939
C	-3.262842	3.757626	0.177020
C	-0.130015	1.698570	-0.477183
C	-3.701911	3.938840	-1.061287
C	1.246681	0.117566	-1.539304
C	2.098967	-0.396249	-0.406351
C	1.025276	-0.916419	-2.553425
C	1.745545	-1.580263	0.232905
C	3.190460	0.334429	0.032834
C	2.494024	-2.049581	1.299404
C	3.937742	-0.120789	1.109319
C	3.587525	-1.299733	1.729050
C	1.619925	-4.234101	1.343674
C	0.555668	-4.854591	1.977494
C	2.093416	-4.703604	0.125632
C	-0.040237	-5.957483	1.383942
C	1.479604	-5.797931	-0.462363
C	0.412832	-6.428772	0.161436
H	-1.120269	4.036625	0.389779
H	-2.239006	1.244575	-0.308855
H	-3.685593	1.487500	1.576686
H	-2.563672	0.645274	2.639666
H	-3.171026	2.235696	3.087601
H	-0.738609	2.996872	3.351096
H	-0.089858	1.454848	2.801476
H	0.371634	2.947991	1.988487
H	-3.938807	3.996368	0.989655
H	1.745439	0.961545	-2.026199
H	0.888891	-2.149545	-0.108420
H	3.455036	1.265227	-0.449217
H	4.793434	0.434234	1.468964
H	0.204946	-4.476625	2.928728
H	2.930212	-4.222141	-0.364030
H	-0.870099	-6.443782	1.879155
H	1.843290	-6.159969	-1.414599
H	-0.060215	-7.283280	-0.302761

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	1.714848
Cl2	C15	1.716410
F3	C23	1.330461
O4	C14	1.345976
O4	C16	1.423075
O5	C14	1.200587
O6	C21	1.352417
O6	C24	1.370865
N7	C18	1.148347
C8	C10	1.522783
C8	C9	1.491829
C8	C12	1.508606
C8	C11	1.509689
C9	C10	1.507212
C9	C13	1.479453
C9	H30	1.087440
C10	C14	1.474444
C10	H31	1.083927
C11	H32	1.090265
C11	H33	1.090755
C11	H34	1.091845
C12	H37	1.087164
C12	H35	1.091276
C12	H36	1.091317
C13	C15	1.326282
C13	H38	1.083652
C16	C17	1.507972
C16	H39	1.094590
C16	C18	1.465123
C17	C20	1.384966
C17	C19	1.391203
C19	C21	1.384883
C19	H40	1.083716
C20	C22	1.387254
C20	H41	1.081091
C21	C23	1.393776
C22	C23	1.377181
C22	H42	1.081482
C24	C25	1.385416
C24	C26	1.388616
C25	H43	1.081994
C25	C27	1.387003
C26	H44	1.082499
C26	C28	1.385660
C27	H45	1.081847
C27	C29	1.386328
C28	C29	1.387475
C28	H46	1.081708
C29	H47	1.081405

Total SCF energy

	Value	Units
Total Energy	-2149.91264820	Eh
Nuclear Repulsion	2938.48436241	Eh
Electronic Energy	-5088.39701061	Eh
One Electron Energy	-8790.37434845	Eh
Two Electron Energy	3701.97733784	Eh
Potential Energy	-4293.45220310	Eh
Kinetic Energy	2143.53955490	Eh
Virial Ratio	2.00297316
Dispersion correction	-0.024987923	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.47387	-5.84603	-0.37216
y	-16.40365	16.73469	0.33105
z	19.17171	-17.97055	1.20116
μ [Debye]			3.30519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.9126482	Eh
Final Single Point Energy	-2149.93763612
Nuclear Repulsion	2938.48436241	Eh
Dispersion correction	-0.024987923	Eh

Report data

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