Cypermethrin_beta_CONF196_gas

Title:	Cypermethrin_beta_CONF196_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457040
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_CONF196_gas
Cl	-4.753079	-2.138808	-1.838351
Cl	-3.844485	-3.380570	-4.279419
O	1.513759	-1.704716	0.278878
O	-0.416931	-0.833911	1.003033
O	1.333564	4.121259	0.216359
N	4.628354	-1.569239	1.386334
C	-1.432760	-3.733806	0.254815
C	-1.881765	-2.730797	-0.767445
C	-0.423678	-2.792627	-0.377736
C	-1.878988	-3.538630	1.682944
C	-1.314205	-5.187084	-0.136773
C	-2.272774	-3.125179	-2.130603
C	0.171348	-1.668884	0.374699
C	-3.465060	-2.908609	-2.671561
C	2.223178	-0.655570	0.925906
C	2.280841	0.591561	0.077497
C	3.567849	-1.182220	1.173909
C	1.775276	1.781344	0.575169
C	2.828472	0.534823	-1.199118
C	1.840567	2.931924	-0.203596
C	2.864622	1.681220	-1.973329
C	2.380823	2.883195	-1.479379
C	1.515375	4.526586	1.508771
C	0.458232	5.183618	2.120789
C	2.720476	4.351385	2.177650
C	0.611265	5.672468	3.408865
C	2.855161	4.836834	3.469308
C	1.805718	5.497118	4.091195
H	-2.420700	-1.883632	-0.357281
H	0.252594	-3.260211	-1.084945
H	-1.154312	-3.968128	2.377126
H	-2.828634	-4.052117	1.839960
H	-2.020881	-2.493815	1.947026
H	-0.940529	-5.328535	-1.150214
H	-2.286416	-5.678130	-0.074295
H	-0.633213	-5.707328	0.538193
H	-1.541946	-3.626939	-2.752962
H	1.769739	-0.424051	1.894902
H	1.324395	1.812732	1.559422
H	3.228415	-0.394343	-1.584430
H	3.287217	1.646563	-2.968266
H	2.417287	3.784540	-2.076617
H	-0.472225	5.312543	1.583870
H	3.550854	3.850632	1.696378
H	-0.213908	6.187458	3.882640
H	3.795001	4.703291	3.988489
H	1.920529	5.876193	5.097484

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	1.716341
Cl2	C14	1.718115
O3	C15	1.422191
O3	C13	1.346303
O4	C13	1.199190
O5	C20	1.359387
O5	C23	1.366629
N6	C17	1.148729
C7	C10	1.508895
C7	C11	1.509773
C7	C8	1.500882
C7	C9	1.517954
C8	C12	1.471946
C8	H29	1.084608
C8	C9	1.510534
C9	C13	1.477502
C9	H30	1.084492
C10	H32	1.090940
C10	H31	1.091564
C10	H33	1.086973
C11	H35	1.090974
C11	H34	1.089360
C11	H36	1.090863
C12	C14	1.327058
C12	H37	1.083145
C15	C17	1.465266
C15	H38	1.094606
C15	C16	1.509456
C16	C19	1.390275
C16	C18	1.385228
C18	H39	1.083066
C18	C20	1.390889
C19	C21	1.383812
C19	H40	1.082483
C20	C22	1.386316
C21	H41	1.081521
C21	C22	1.386648
C22	H42	1.081871
C23	C25	1.389375
C23	C24	1.387014
C24	C26	1.386194
C24	H43	1.081968
C25	H44	1.082545
C25	C27	1.386427
C26	C28	1.386737
C26	H45	1.081937
C27	H46	1.081981
C27	C28	1.387101
C28	H47	1.081433

Total SCF energy

	Value	Units
Total Energy	-2050.66118575	Eh
Nuclear Repulsion	2683.49005721	Eh
Electronic Energy	-4734.15124296	Eh
One Electron Energy	-8142.26140480	Eh
Two Electron Energy	3408.11016183	Eh
Potential Energy	-4095.19132579	Eh
Kinetic Energy	2044.53014004	Eh
Virial Ratio	2.00299876
Dispersion correction	-0.022941066	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.72732	-18.18271	-0.45539
y	5.48214	-5.51385	-0.03172
z	22.73498	-22.70950	0.02548
μ [Debye]			1.16212

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66118575	Eh
Final Single Point Energy	-2050.68412682
Nuclear Repulsion	2683.49005721	Eh
Dispersion correction	-0.022941066	Eh

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