Cypermethrin_theta_CONF67_gas

Title:	Cypermethrin_theta_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421561
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_CONF67_gas
Cl	2.450574	-4.772589	1.870138
Cl	3.529797	-5.908977	-0.551646
O	-1.791570	-0.976014	-1.381872
O	-1.383325	-1.533301	0.745575
O	-0.905733	3.945927	-0.703675
N	-4.433477	-0.047157	-3.143654
C	1.555728	-1.123825	-0.420262
C	1.288096	-2.548658	-0.019365
C	0.312195	-1.834540	-0.920684
C	1.447463	-0.059495	0.644682
C	2.613700	-0.819568	-1.453923
C	2.080390	-3.664275	-0.554524
C	-1.016337	-1.460892	-0.393037
C	2.613462	-4.643804	0.165338
C	-3.025318	-0.403320	-0.972572
C	-2.821377	0.910022	-0.253313
C	-3.799584	-0.210667	-2.200166
C	-1.956642	1.854559	-0.790341
C	-3.469619	1.155157	0.945540
C	-1.740970	3.046051	-0.117254
C	-3.261127	2.359487	1.600913
C	-2.398830	3.308655	1.080303
C	-0.053311	4.682721	0.069620
C	0.105922	6.021835	-0.253505
C	0.674545	4.114765	1.108361
C	1.000940	6.796490	0.468371
C	1.558982	4.903620	1.827149
C	1.726000	6.244766	1.513862
H	0.945836	-2.672338	1.001794
H	0.321196	-2.089382	-1.975121
H	1.154307	0.896029	0.204541
H	2.419327	0.080164	1.120483
H	0.730361	-0.306361	1.424216
H	2.632749	-1.536934	-2.273462
H	3.604400	-0.813546	-0.996995
H	2.443299	0.165460	-1.890323
H	2.254843	-3.703912	-1.622710
H	-3.578732	-1.093578	-0.326954
H	-1.444044	1.677117	-1.728028
H	-4.124080	0.407990	1.375019
H	-3.769521	2.559005	2.534562
H	-2.238812	4.243842	1.600968
H	-0.466669	6.445957	-1.067837
H	0.554863	3.067507	1.356311
H	1.123816	7.840918	0.214112
H	2.125555	4.461149	2.635773
H	2.419082	6.853852	2.077855

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	1.717400
Cl2	C14	1.718836
O3	C15	1.420436
O3	C13	1.346806
O4	C13	1.198483
O5	C20	1.360620
O5	C23	1.366555
N6	C17	1.148358
C7	C8	1.504159
C7	C11	1.510077
C7	C10	1.509512
C7	C9	1.517205
C8	H29	1.084068
C8	C12	1.469260
C8	C9	1.508219
C9	C13	1.477505
C9	H30	1.084833
C10	H33	1.087590
C10	H31	1.092104
C10	H32	1.091060
C11	H35	1.091011
C11	H34	1.089321
C11	H36	1.090762
C12	H37	1.083063
C12	C14	1.327345
C15	C17	1.464100
C15	C16	1.511222
C15	H38	1.095238
C16	C19	1.384759
C16	C18	1.388638
C18	C20	1.385357
C18	H39	1.083282
C19	C21	1.386865
C19	H40	1.082141
C20	C22	1.391360
C21	C22	1.384020
C21	H41	1.081653
C22	H42	1.082253
C23	C24	1.386720
C23	C25	1.389723
C24	H43	1.082070
C24	C26	1.386453
C25	H44	1.082845
C25	C27	1.386065
C26	H45	1.081932
C26	C28	1.386781
C27	H46	1.081970
C27	C28	1.387341
C28	H47	1.081405

Total SCF energy

	Value	Units
Total Energy	-2050.65972483	Eh
Nuclear Repulsion	2740.26484754	Eh
Electronic Energy	-4790.92457237	Eh
One Electron Energy	-8255.49531737	Eh
Two Electron Energy	3464.57074500	Eh
Potential Energy	-4095.19631552	Eh
Kinetic Energy	2044.53659069	Eh
Virial Ratio	2.00299488
Dispersion correction	-0.025123117	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.91551	2.93781	1.02230
y	38.68578	-37.70832	0.97746
z	1.70818	-0.75344	0.95475
μ [Debye]			4.33752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65972483	Eh
Final Single Point Energy	-2050.68484794
Nuclear Repulsion	2740.26484754	Eh
Dispersion correction	-0.025123117	Eh

Report data

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