Cypermethrin_theta_CONF116_gas

Title:	Cypermethrin_theta_CONF116_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421673
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_theta_CONF116_gas
Cl	2.957304	-0.033531	0.040411
Cl	4.412041	-1.480828	2.071341
O	-1.573219	-1.417692	-0.595398
O	-2.579346	-2.489669	1.089394
O	-0.877923	3.687283	0.601227
N	-2.744821	-0.020044	-3.349143
C	0.438150	-3.758288	-0.459852
C	0.999075	-2.476648	0.083365
C	-0.319337	-3.006794	0.616039
C	-0.038082	-3.770706	-1.892884
C	1.030407	-5.081995	-0.035150
C	2.169705	-2.433840	0.967605
C	-1.604593	-2.301123	0.417385
C	3.057014	-1.447265	1.014221
C	-2.748210	-0.643085	-0.811217
C	-2.758733	0.585298	0.063567
C	-2.735076	-0.296877	-2.234391
C	-1.785997	1.564119	-0.122905
C	-3.706976	0.707244	1.064097
C	-1.780716	2.680575	0.699180
C	-3.690239	1.831267	1.880240
C	-2.738173	2.815011	1.703496
C	0.061146	3.662946	-0.398617
C	1.344525	3.230386	-0.106785
C	-0.270285	4.109658	-1.669102
C	2.312386	3.260522	-1.100593
C	0.702840	4.126858	-2.656395
C	1.994210	3.703789	-2.375692
H	0.907611	-1.630090	-0.585445
H	-0.290182	-3.475471	1.593235
H	0.773261	-4.103452	-2.541724
H	-0.359749	-2.796642	-2.251356
H	-0.867165	-4.468887	-2.020523
H	1.927394	-5.305568	-0.614212
H	0.314175	-5.886047	-0.207323
H	1.299258	-5.115230	1.019846
H	2.337059	-3.264188	1.642256
H	-3.643751	-1.241522	-0.619032
H	-1.047206	1.453773	-0.907466
H	-4.443520	-0.069754	1.217684
H	-4.427153	1.938371	2.664677
H	-2.722617	3.692871	2.335852
H	1.583332	2.884923	0.890568
H	-1.278066	4.444096	-1.879148
H	3.320378	2.938711	-0.873596
H	0.449065	4.473860	-3.649147
H	2.751244	3.724079	-3.147902

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	1.719562
Cl2	C14	1.718932
O3	C13	1.344308
O3	C15	1.423797
O4	C13	1.198870
O5	C20	1.355762
O5	C23	1.371908
N6	C17	1.148653
C7	C10	1.510143
C7	C8	1.500774
C7	C11	1.511073
C7	C9	1.515279
C8	C12	1.467681
C8	H29	1.082743
C8	C9	1.517566
C9	C13	1.479634
C9	H30	1.084168
C10	H31	1.090867
C10	H32	1.086634
C10	H33	1.091388
C11	H35	1.090473
C11	H36	1.089221
C11	H34	1.090818
C12	H37	1.082885
C12	C14	1.327713
C15	C17	1.464738
C15	H38	1.094100
C15	C16	1.508072
C16	C18	1.392508
C16	C19	1.383870
C18	C20	1.386480
C18	H39	1.083293
C19	C21	1.389171
C19	H40	1.081578
C20	C22	1.394076
C21	C22	1.380370
C21	H41	1.081598
C22	H42	1.082014
C23	C25	1.386914
C23	C24	1.385401
C24	H43	1.082167
C24	C26	1.387558
C25	C27	1.386368
C25	H44	1.082400
C26	H45	1.082191
C26	C28	1.386939
C27	C28	1.387594
C27	H46	1.081836
C28	H47	1.081582

Total SCF energy

	Value	Units
Total Energy	-2050.65951906	Eh
Nuclear Repulsion	2868.37943016	Eh
Electronic Energy	-4919.03894922	Eh
One Electron Energy	-8512.11683034	Eh
Two Electron Energy	3593.07788112	Eh
Potential Energy	-4095.18985402	Eh
Kinetic Energy	2044.53033496	Eh
Virial Ratio	2.00299784
Dispersion correction	-0.026055339	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.84211	14.26977	0.42766
y	-9.60970	8.98358	-0.62612
z	-9.30000	9.75976	0.45976
μ [Debye]			2.25390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65951906	Eh
Final Single Point Energy	-2050.6855744
Nuclear Repulsion	2868.37943016	Eh
Dispersion correction	-0.026055339	Eh

Report data

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