Cypermethrin_beta_CONF222_gas

Title:	Cypermethrin_beta_CONF222_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457055
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_beta_CONF222_gas
Cl	-4.494409	-1.228104	-1.908787
Cl	-3.903349	-2.872533	-4.203914
O	1.539904	-1.795255	0.289474
O	-0.296110	-0.802603	1.097444
O	1.410720	3.975816	0.195775
N	4.707297	-1.870269	1.218794
C	-1.563360	-3.599539	0.374476
C	-1.950864	-2.565084	-0.641009
C	-0.491273	-2.751750	-0.282793
C	-1.963054	-3.362581	1.810379
C	-1.572533	-5.061069	-0.006170
C	-2.404087	-2.921214	-1.992249
C	0.209456	-1.673300	0.444848
C	-3.459489	-2.405119	-2.610316
C	2.345021	-0.796704	0.907777
C	2.422247	0.458320	0.072883
C	3.665560	-1.408991	1.073392
C	1.881057	1.636125	0.565552
C	3.003073	0.418155	-1.188490
C	1.942222	2.792041	-0.204998
C	3.038005	1.571329	-1.954349
C	2.517021	2.759249	-1.468053
C	1.331797	4.276762	1.527992
C	0.110426	4.705602	2.022995
C	2.448444	4.213851	2.352120
C	0.007281	5.076310	3.355717
C	2.329220	4.577721	3.683986
C	1.111413	5.008651	4.191374
H	-2.400315	-1.671977	-0.221872
H	0.126864	-3.274384	-1.004274
H	-2.014935	-2.308612	2.071049
H	-1.260250	-3.845651	2.491780
H	-2.947218	-3.798084	1.989636
H	-2.583053	-5.466725	0.062136
H	-0.937100	-5.631990	0.672229
H	-1.211534	-5.244405	-1.017403
H	-1.836154	-3.658298	-2.546322
H	1.960514	-0.556481	1.903983
H	1.402446	1.646870	1.536512
H	3.431662	-0.500482	-1.568482
H	3.487671	1.551520	-2.937810
H	2.550737	3.663978	-2.060405
H	-0.747155	4.750609	1.364835
H	3.402757	3.889832	1.956528
H	-0.945689	5.412704	3.741954
H	3.198629	4.531227	4.326275
H	1.025955	5.292951	5.231309

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	1.717139
Cl2	C14	1.719024
O3	C13	1.345030
O3	C15	1.423944
O4	C13	1.199830
O5	C20	1.358100
O5	C23	1.368064
N6	C17	1.148536
C7	C10	1.509212
C7	C11	1.510313
C7	C8	1.500489
C7	C9	1.516614
C8	H29	1.084123
C8	C9	1.514453
C8	C12	1.469044
C9	C13	1.477680
C9	H30	1.084331
C10	H33	1.091043
C10	H32	1.091603
C10	H31	1.086964
C11	H34	1.091042
C11	H36	1.089277
C11	H35	1.090849
C12	H37	1.082976
C12	C14	1.327492
C15	C17	1.464973
C15	H38	1.094522
C15	C16	1.509337
C16	C19	1.389257
C16	C18	1.386663
C18	H39	1.082565
C18	C20	1.390550
C19	C21	1.384764
C19	H40	1.082579
C20	C22	1.388084
C21	H41	1.081567
C21	C22	1.385302
C22	H42	1.081921
C23	C25	1.389261
C23	C24	1.385886
C24	H43	1.081964
C24	C26	1.387159
C25	H44	1.082679
C25	C27	1.385815
C26	H45	1.081893
C26	C28	1.386365
C27	H46	1.081928
C27	C28	1.387875
C28	H47	1.081478

Total SCF energy

	Value	Units
Total Energy	-2050.66165397	Eh
Nuclear Repulsion	2707.09194637	Eh
Electronic Energy	-4757.75360035	Eh
One Electron Energy	-8189.55314578	Eh
Two Electron Energy	3431.79954544	Eh
Potential Energy	-4095.18808138	Eh
Kinetic Energy	2044.52642741	Eh
Virial Ratio	2.00300081
Dispersion correction	-0.022908315	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.02802	-15.65857	-0.63055
y	1.46878	-1.50299	-0.03420
z	23.73563	-23.51298	0.22265
μ [Debye]			1.70194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66165397	Eh
Final Single Point Energy	-2050.68456229
Nuclear Repulsion	2707.09194637	Eh
Dispersion correction	-0.022908315	Eh

Report data

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