Cypermethrin_theta_CONF57_gas

Title:	Cypermethrin_theta_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457611
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_theta_CONF57_gas
Cl	3.172556	-4.075883	1.848025
Cl	3.811817	-5.600501	-0.517975
O	-1.924192	-1.076542	-1.198383
O	-1.259376	-1.411407	0.911229
O	-1.207598	3.889261	-0.742194
N	-4.818096	-0.520187	-2.721229
C	1.520481	-0.992471	-0.603980
C	1.359975	-2.381769	-0.051848
C	0.263422	-1.791857	-0.899955
C	1.479868	0.166324	0.361543
C	2.455757	-0.762109	-1.766757
C	2.141947	-3.515174	-0.569855
C	-1.019420	-1.428490	-0.262690
C	2.933961	-4.289226	0.161351
C	-3.154925	-0.571264	-0.707872
C	-3.014493	0.810523	-0.109387
C	-4.066520	-0.548459	-1.853640
C	-2.164584	1.739441	-0.695573
C	-3.731177	1.141153	1.028443
C	-2.030869	2.994730	-0.126358
C	-3.604479	2.408649	1.577770
C	-2.752459	3.339568	1.010648
C	-0.206914	4.484928	-0.029821
C	0.416675	3.872124	1.050323
C	0.208933	5.736109	-0.465128
C	1.460344	4.524900	1.690052
C	1.256154	6.371936	0.180942
C	1.885899	5.772863	1.262553
H	1.135193	-2.421443	1.008247
H	0.173025	-2.142794	-1.922635
H	0.855089	-0.024073	1.231130
H	1.110258	1.067740	-0.130748
H	2.487851	0.380096	0.718729
H	2.426811	-1.563474	-2.503951
H	3.484841	-0.677223	-1.414602
H	2.202720	0.165493	-2.281746
H	2.077268	-3.748775	-1.625481
H	-3.578012	-1.247873	0.042703
H	-1.599170	1.501323	-1.587964
H	-4.382285	0.412066	1.493125
H	-4.167648	2.670037	2.463209
H	-2.646641	4.325557	1.444398
H	0.099441	2.896126	1.394355
H	-0.287449	6.198835	-1.307909
H	1.945471	4.044973	2.529716
H	1.576823	7.346771	-0.161987
H	2.700517	6.274399	1.766634

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	1.716774
Cl2	C14	1.718010
O3	C13	1.348333
O3	C15	1.417960
O4	C13	1.198314
O5	C23	1.365160
O5	C20	1.362797
N6	C17	1.148206
C7	C9	1.518821
C7	C11	1.509920
C7	C8	1.503583
C7	C10	1.508870
C8	C9	1.506556
C8	C12	1.471196
C8	H29	1.084390
C9	C13	1.477777
C9	H30	1.084990
C10	H31	1.087558
C10	H33	1.090555
C10	H32	1.091564
C11	H34	1.089256
C11	H35	1.090978
C11	H36	1.090728
C12	C14	1.327066
C12	H37	1.083097
C15	C17	1.464346
C15	H38	1.095521
C15	C16	1.512363
C16	C19	1.384778
C16	C18	1.388830
C18	H39	1.082938
C18	C20	1.384787
C19	H40	1.082330
C19	C21	1.387213
C20	C22	1.390104
C21	C22	1.383537
C21	H41	1.081427
C22	H42	1.082364
C23	C25	1.388479
C23	C24	1.389641
C24	C26	1.387305
C24	H43	1.082390
C25	H44	1.082031
C25	C27	1.385047
C26	C28	1.386097
C26	H45	1.081995
C27	H46	1.082004
C27	C28	1.387570
C28	H47	1.081313

Total SCF energy

	Value	Units
Total Energy	-2050.65956524	Eh
Nuclear Repulsion	2755.47510149	Eh
Electronic Energy	-4806.13466673	Eh
One Electron Energy	-8285.87191522	Eh
Two Electron Energy	3479.73724848	Eh
Potential Energy	-4095.19723272	Eh
Kinetic Energy	2044.53766747	Eh
Virial Ratio	2.00299427
Dispersion correction	-0.025578051	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.74969	5.69474	0.94505
y	36.04927	-35.17350	0.87577
z	-0.58219	1.33487	0.75268
μ [Debye]			3.79284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65956524	Eh
Final Single Point Energy	-2050.68514329
Nuclear Repulsion	2755.47510149	Eh
Dispersion correction	-0.025578051	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License