Cypermethrin_CONF176_gas

Title:	Cypermethrin_CONF176_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456637
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_CONF176_gas
Cl	-1.043426	-2.548519	3.612403
Cl	-3.867223	-3.049138	3.307950
O	1.255470	-1.325339	-0.396803
O	0.004256	-0.343614	-1.968077
O	0.899613	4.408643	-0.588317
N	4.434036	-1.319977	0.459472
C	-0.646016	-3.719362	-0.762158
C	-0.919888	-2.954519	0.498964
C	-0.879355	-2.224021	-0.832790
C	0.730441	-4.313036	-0.947994
C	-1.731491	-4.575493	-1.372820
C	-2.189910	-3.053062	1.227587
C	0.144591	-1.203282	-1.143302
C	-2.337550	-2.901839	2.538319
C	2.243632	-0.311123	-0.545761
C	1.833505	0.952828	0.168292
C	3.466463	-0.883284	0.021507
C	1.592557	2.098784	-0.571582
C	1.641958	0.942689	1.544429
C	1.137825	3.244951	0.069332
C	1.206771	2.096218	2.174087
C	0.945182	3.244524	1.443672
C	0.406722	4.409207	-1.863321
C	0.877913	5.398422	-2.714121
C	-0.561395	3.510351	-2.293335
C	0.372704	5.491260	-4.001318
C	-1.048179	3.608821	-3.587557
C	-0.587786	4.595352	-4.446502
H	-0.050127	-2.798112	1.124607
H	-1.837148	-1.940590	-1.254336
H	1.510831	-3.773549	-0.418433
H	0.998900	-4.346146	-2.005333
H	0.734776	-5.338692	-0.576323
H	-2.718619	-4.116829	-1.330236
H	-1.789952	-5.539647	-0.865658
H	-1.512418	-4.765121	-2.424289
H	-3.090754	-3.262848	0.664681
H	2.426191	-0.101961	-1.604693
H	1.734188	2.089020	-1.644653
H	1.830597	0.046248	2.121474
H	1.056032	2.100707	3.245015
H	0.591854	4.143324	1.931336
H	1.630447	6.091154	-2.361208
H	-0.931795	2.734285	-1.636500
H	0.740437	6.266064	-4.660865
H	-1.797626	2.904022	-3.921598
H	-0.976213	4.666333	-5.453247

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	1.718502
Cl2	C14	1.718700
O3	C15	1.423828
O3	C13	1.343953
O4	C13	1.199574
O5	C23	1.366959
O5	C20	1.357728
N6	C17	1.148352
C7	C8	1.500140
C7	C11	1.511332
C7	C9	1.515084
C7	C10	1.510502
C8	H29	1.082763
C8	C12	1.467501
C8	C9	1.519486
C9	C13	1.478780
C9	H30	1.084159
C10	H31	1.086503
C10	H32	1.091390
C10	H33	1.090930
C11	H36	1.090660
C11	H34	1.089315
C11	H35	1.090974
C12	C14	1.327661
C12	H37	1.082771
C15	C16	1.508525
C15	H38	1.094721
C15	C17	1.464403
C16	C18	1.385166
C16	C19	1.389441
C18	C20	1.389694
C18	H39	1.082421
C19	H40	1.082669
C19	C21	1.384372
C20	C22	1.387776
C21	H41	1.081494
C21	C22	1.385836
C22	H42	1.081896
C23	C24	1.387238
C23	C25	1.389282
C24	H43	1.082004
C24	C26	1.385904
C25	H44	1.082084
C25	C27	1.386242
C26	C28	1.386860
C26	H45	1.081920
C27	H46	1.081663
C27	C28	1.386720
C28	H47	1.081411

Total SCF energy

	Value	Units
Total Energy	-2050.65848642	Eh
Nuclear Repulsion	2778.42326351	Eh
Electronic Energy	-4829.08174993	Eh
One Electron Energy	-8332.04321376	Eh
Two Electron Energy	3502.96146382	Eh
Potential Energy	-4095.19743216	Eh
Kinetic Energy	2044.53894574	Eh
Virial Ratio	2.00299312
Dispersion correction	-0.024741428	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.66832	-6.78962	-1.12130
y	3.51146	-3.79579	-0.28434
z	-29.03785	28.23194	-0.80590
μ [Debye]			3.58352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65848642	Eh
Final Single Point Energy	-2050.68322785
Nuclear Repulsion	2778.42326351	Eh
Dispersion correction	-0.024741428	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License