Cypermethrin_zeta_CONF167_gas

Title:	Cypermethrin_zeta_CONF167_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421257
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_zeta_CONF167_gas
Cl	-0.712101	1.707433	-3.548593
Cl	-3.517233	2.348436	-3.730245
O	1.262505	1.505011	0.537044
O	-0.108746	0.517702	2.000898
O	0.929512	-4.256615	0.697522
N	4.491166	1.434075	-0.135360
C	-0.780127	3.812407	0.529471
C	-0.886646	2.936653	-0.680330
C	-0.944198	2.317297	0.709020
C	0.537250	4.500803	0.796847
C	-1.964707	4.646877	0.959442
C	-2.072885	2.882196	-1.543845
C	0.084188	1.360813	1.170056
C	-2.090811	2.381304	-2.773331
C	2.225111	0.477904	0.746383
C	1.833918	-0.779713	0.009193
C	3.489132	1.024088	0.248285
C	1.601244	-1.941535	0.725602
C	1.647854	-0.744931	-1.367456
C	1.161858	-3.079989	0.060288
C	1.227143	-1.890163	-2.021368
C	0.975508	-3.055492	-1.314442
C	0.404336	-4.277533	1.959524
C	0.861046	-5.273798	2.810234
C	-0.580074	-3.389875	2.376258
C	0.325560	-5.384470	4.083797
C	-1.097234	-3.506254	3.657202
C	-0.650801	-4.499385	4.516067
H	0.051027	2.776409	-1.198092
H	-1.925221	2.014971	1.057159
H	0.533546	5.485119	0.326271
H	1.395555	3.958694	0.409470
H	0.685852	4.648844	1.867715
H	-2.021660	5.564115	0.371222
H	-1.863668	4.930035	2.007847
H	-2.917124	4.126634	0.860860
H	-3.012442	3.263366	-1.163884
H	2.343287	0.267751	1.814142
H	1.735715	-1.951208	1.799726
H	1.825251	0.165525	-1.925398
H	1.077181	-1.873957	-3.092288
H	0.632305	-3.948085	-1.820463
H	1.626532	-5.957674	2.467895
H	-0.939729	-2.608330	1.719680
H	0.682451	-6.164394	4.743374
H	-1.859191	-2.809916	3.980799
H	-1.062789	-4.584030	5.512367

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	C14	1.719295
Cl2	C14	1.717977
O3	C15	1.423159
O3	C13	1.345336
O4	C13	1.199316
O5	C23	1.367076
O5	C20	1.358124
N6	C17	1.148627
C7	C9	1.514764
C7	C8	1.497301
C7	C11	1.511438
C7	C10	1.510252
C8	C9	1.522238
C8	C12	1.468260
C8	H29	1.083045
C9	H30	1.083978
C9	C13	1.478172
C10	H32	1.086568
C10	H33	1.091218
C10	H31	1.091024
C11	H35	1.090661
C11	H34	1.091133
C11	H36	1.089711
C12	C14	1.327724
C12	H37	1.082787
C15	C16	1.509332
C15	H38	1.094641
C15	C17	1.464298
C16	C19	1.389601
C16	C18	1.384633
C18	H39	1.082552
C18	C20	1.389885
C19	H40	1.082451
C19	C21	1.384252
C20	C22	1.387519
C21	H41	1.081490
C21	C22	1.386022
C22	H42	1.081928
C23	C24	1.387384
C23	C25	1.389484
C24	H43	1.082059
C24	C26	1.385986
C25	C27	1.386296
C25	H44	1.082247
C26	C28	1.386908
C26	H45	1.081986
C27	H46	1.081749
C27	C28	1.386817
C28	H47	1.081440

Total SCF energy

	Value	Units
Total Energy	-2050.65757219	Eh
Nuclear Repulsion	2808.04553014	Eh
Electronic Energy	-4858.70310233	Eh
One Electron Energy	-8391.28383195	Eh
Two Electron Energy	3532.58072962	Eh
Potential Energy	-4095.19320714	Eh
Kinetic Energy	2044.53563495	Eh
Virial Ratio	2.00299429
Dispersion correction	-0.025592500	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.65004	-3.92060	-1.27056
y	1.47159	-1.02524	0.44635
z	28.34357	-27.69659	0.64698
μ [Debye]			3.79753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65757219	Eh
Final Single Point Energy	-2050.68316469
Nuclear Repulsion	2808.04553014	Eh
Dispersion correction	-0.025592500	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License