Cypermethrin_CONF64_gas

Title:	Cypermethrin_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456728
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_CONF64_gas
Cl	-2.096425	-0.016510	0.711470
Cl	-4.261807	-1.027452	-0.903645
O	2.064497	-2.075722	0.427319
O	2.355338	-2.280039	-1.779285
O	0.031546	2.506652	1.029159
N	4.020560	-1.189750	2.941921
C	-0.163055	-4.151063	0.202004
C	-0.729546	-2.767672	0.125578
C	0.392362	-3.183182	-0.820362
C	0.610017	-4.538141	1.441106
C	-0.938299	-5.312102	-0.377442
C	-2.054531	-2.457505	-0.424669
C	1.696628	-2.490006	-0.800526
C	-2.710386	-1.320239	-0.224061
C	3.139836	-1.148836	0.482895
C	2.675196	0.233290	0.092785
C	3.620836	-1.181438	1.865356
C	1.570002	0.780310	0.728641
C	3.316191	0.924891	-0.922777
C	1.103505	2.028877	0.346305
C	2.853616	2.180736	-1.283555
C	1.751562	2.740527	-0.658963
C	-0.779274	3.450698	0.457858
C	-1.004376	4.623585	1.159528
C	-1.408048	3.218061	-0.758258
C	-1.873452	5.572031	0.640014
C	-2.266772	4.177263	-1.270115
C	-2.502985	5.355553	-0.575762
H	-0.411589	-2.111055	0.926191
H	0.093012	-3.389526	-1.841405
H	1.389369	-5.263022	1.201019
H	-0.067752	-5.008914	2.155023
H	1.077398	-3.695932	1.942769
H	-1.705281	-5.649842	0.321389
H	-0.268457	-6.151708	-0.566933
H	-1.427016	-5.075895	-1.322312
H	-2.543450	-3.194796	-1.048966
H	3.961059	-1.464654	-0.168114
H	1.059612	0.248583	1.522389
H	4.160691	0.484549	-1.435832
H	3.351922	2.732029	-2.069272
H	1.402798	3.721143	-0.954144
H	-0.508311	4.783625	2.107734
H	-1.236856	2.293074	-1.293265
H	-2.053363	6.486223	1.189668
H	-2.761199	3.996230	-2.215220
H	-3.178740	6.097516	-0.978789

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	1.718102
Cl2	C14	1.718856
O3	C15	1.420760
O3	C13	1.347057
O4	C13	1.198313
O5	C20	1.357812
O5	C23	1.369320
N6	C17	1.148408
C7	C11	1.511546
C7	C8	1.496838
C7	C9	1.513444
C7	C10	1.510908
C8	H29	1.083155
C8	C12	1.467842
C8	C9	1.525165
C9	C13	1.477158
C9	H30	1.083844
C10	H32	1.091181
C10	H31	1.091093
C10	H33	1.086014
C11	H34	1.091189
C11	H36	1.089687
C11	H35	1.090657
C12	H37	1.082768
C12	C14	1.328068
C15	C16	1.509420
C15	C17	1.464111
C15	H38	1.094514
C16	C18	1.387443
C16	C19	1.385840
C18	C20	1.386622
C18	H39	1.083175
C19	H40	1.081807
C19	C21	1.386104
C20	C22	1.391757
C21	C22	1.384920
C21	H41	1.081473
C22	H42	1.081839
C23	C24	1.385163
C23	C25	1.388674
C24	H43	1.082030
C24	C26	1.387349
C25	C27	1.385450
C25	H44	1.082192
C26	C28	1.386105
C26	H45	1.081774
C27	C28	1.387908
C27	H46	1.081875
C28	H47	1.081473

Total SCF energy

	Value	Units
Total Energy	-2050.65721690	Eh
Nuclear Repulsion	2891.43004155	Eh
Electronic Energy	-4942.08725846	Eh
One Electron Energy	-8558.22214264	Eh
Two Electron Energy	3616.13488419	Eh
Potential Energy	-4095.20355337	Eh
Kinetic Energy	2044.54633646	Eh
Virial Ratio	2.00298887
Dispersion correction	-0.027143209	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.73403	-10.58832	-0.85429
y	-7.70693	7.61759	-0.08934
z	-2.82425	1.75053	-1.07372
μ [Debye]			3.49502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6572169	Eh
Final Single Point Energy	-2050.68436011
Nuclear Repulsion	2891.43004155	Eh
Dispersion correction	-0.027143209	Eh

Report data

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