Cypermethrin_beta_CONF158_gas

Title:	Cypermethrin_beta_CONF158_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457030
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_CONF158_gas
Cl	-1.687040	-1.046322	-2.372274
Cl	-3.434635	-2.747634	-3.925619
O	1.182184	-1.852189	0.357061
O	-0.522867	-1.159657	1.628661
O	0.525727	3.991869	0.515165
N	4.437898	-1.267776	0.310521
C	-1.755514	-3.964131	0.871900
C	-2.297950	-2.899674	-0.018356
C	-0.799599	-3.028963	0.152503
C	-1.978854	-3.849134	2.359558
C	-1.742064	-5.389891	0.373423
C	-2.905031	-3.188162	-1.336027
C	-0.083490	-1.922755	0.813870
C	-2.703296	-2.429403	-2.405746
C	1.923654	-0.709135	0.751788
C	1.512202	0.514559	-0.033710
C	3.328258	-1.039810	0.499091
C	1.216199	1.689512	0.635372
C	1.425168	0.448535	-1.419776
C	0.853608	2.819061	-0.090673
C	1.035669	1.571888	-2.128607
C	0.756985	2.761326	-1.472158
C	1.267305	4.440268	1.571981
C	0.585278	5.063469	2.606570
C	2.652720	4.335225	1.601668
C	1.295914	5.587451	3.675358
C	3.348726	4.854537	2.682028
C	2.678034	5.481520	3.721887
H	-2.721716	-2.040664	0.496486
H	-0.259924	-3.475616	-0.674280
H	-2.916088	-4.340315	2.626595
H	-2.034201	-2.818659	2.700806
H	-1.178890	-4.344872	2.911664
H	-2.698021	-5.877391	0.574604
H	-0.966629	-5.964084	0.881865
H	-1.552779	-5.459496	-0.698195
H	-3.569648	-4.038151	-1.436255
H	1.809705	-0.518852	1.824076
H	1.257447	1.726338	1.717126
H	1.658660	-0.469581	-1.942827
H	0.962741	1.529106	-3.206968
H	0.462767	3.644625	-2.023138
H	-0.493402	5.138482	2.565678
H	3.187549	3.859313	0.789715
H	0.761559	6.074973	4.480020
H	4.427324	4.771933	2.703669
H	3.228767	5.886628	4.559833

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	1.716627
Cl2	C14	1.716433
O3	C15	1.418506
O3	C13	1.347436
O4	C13	1.199690
O5	C23	1.366697
O5	C20	1.360156
N6	C17	1.148402
C7	C9	1.518501
C7	C10	1.508718
C7	C11	1.510448
C7	C8	1.489920
C8	C9	1.513593
C8	H29	1.087446
C8	C12	1.479199
C9	C13	1.474420
C9	H30	1.083660
C10	H31	1.091318
C10	H33	1.091109
C10	H32	1.086919
C11	H34	1.091780
C11	H36	1.090431
C11	H35	1.090647
C12	H37	1.083625
C12	C14	1.326918
C15	H38	1.094986
C15	C17	1.464962
C15	C16	1.511200
C16	C19	1.390364
C16	C18	1.384125
C18	H39	1.083166
C18	C20	1.390861
C19	H40	1.082145
C19	C21	1.384223
C20	C22	1.386063
C21	H41	1.081671
C21	C22	1.386850
C22	H42	1.081832
C23	C24	1.387053
C23	C25	1.389709
C24	C26	1.386315
C24	H43	1.082058
C25	C27	1.386105
C25	H44	1.082498
C26	C28	1.386954
C26	H45	1.081986
C27	C28	1.387171
C27	H46	1.081973
C28	H47	1.081468

Total SCF energy

	Value	Units
Total Energy	-2050.65922056	Eh
Nuclear Repulsion	2795.67342538	Eh
Electronic Energy	-4846.33264594	Eh
One Electron Energy	-8366.82837864	Eh
Two Electron Energy	3520.49573270	Eh
Potential Energy	-4095.20074021	Eh
Kinetic Energy	2044.54151965	Eh
Virial Ratio	2.00299221
Dispersion correction	-0.025501038	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.79623	-6.94930	-1.15307
y	-0.85545	0.49556	-0.35988
z	26.13400	-25.74476	0.38924
μ [Debye]			3.22577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65922056	Eh
Final Single Point Energy	-2050.6847216
Nuclear Repulsion	2795.67342538	Eh
Dispersion correction	-0.025501038	Eh

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