Cypermethrin_theta_CONF97_gas

Title:	Cypermethrin_theta_CONF97_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457638
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_CONF97_gas
Cl	2.058731	0.076589	0.658914
Cl	4.597973	-0.737077	-0.438147
O	-1.667039	-1.518055	0.025718
O	-1.407044	-2.080814	2.181673
O	-0.606612	3.265279	-0.887286
N	-4.734242	-2.314791	-0.974526
C	0.415018	-3.818992	-0.356133
C	0.910517	-2.454715	-0.712405
C	0.287725	-2.678168	0.641659
C	-0.801522	-4.365039	-1.063867
C	1.417232	-4.885409	0.017823
C	2.354377	-2.146130	-0.813924
C	-0.998105	-2.083037	1.056730
C	2.923292	-1.080755	-0.265676
C	-2.917351	-0.917431	0.285492
C	-2.919240	0.534993	-0.149270
C	-3.934220	-1.697928	-0.427956
C	-1.725435	1.218279	-0.319094
C	-4.131425	1.193711	-0.322363
C	-1.752517	2.567536	-0.655322
C	-4.142209	2.533987	-0.667012
C	-2.955702	3.231352	-0.829071
C	0.415554	3.247714	0.016354
C	0.225431	3.033222	1.376050
C	1.684701	3.511890	-0.481605
C	1.317937	3.084530	2.230443
C	2.762819	3.567716	0.385152
C	2.588111	3.351843	1.744348
H	0.293647	-1.913465	-1.424721
H	0.969363	-2.747997	1.481527
H	-1.360796	-5.037535	-0.411473
H	-0.492096	-4.939319	-1.938473
H	-1.482634	-3.591459	-1.410649
H	1.774122	-5.406388	-0.872806
H	0.958615	-5.627919	0.672008
H	2.286088	-4.479813	0.536943
H	2.984578	-2.806121	-1.398574
H	-3.144427	-0.975580	1.356158
H	-0.772584	0.718303	-0.206032
H	-5.068226	0.664192	-0.202500
H	-5.085686	3.043651	-0.807560
H	-2.955337	4.279477	-1.096426
H	-0.761064	2.837273	1.775369
H	1.816589	3.674111	-1.543251
H	1.165658	2.917855	3.288686
H	3.749472	3.771506	-0.009042
H	3.434174	3.386717	2.416730

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	1.715161
Cl2	C14	1.718260
O3	C13	1.352650
O3	C15	1.411209
O4	C13	1.196968
O5	C20	1.361525
O5	C23	1.364440
N6	C17	1.148605
C7	C9	1.520944
C7	C11	1.510471
C7	C8	1.494557
C7	C10	1.509644
C8	H29	1.086680
C8	C12	1.479954
C8	C9	1.507080
C9	H30	1.083921
C9	C13	1.476423
C10	H31	1.091172
C10	H33	1.087473
C10	H32	1.091090
C11	H36	1.090369
C11	H35	1.090692
C11	H34	1.091792
C12	C14	1.326373
C12	H37	1.083770
C15	C16	1.516099
C15	H38	1.096025
C15	C17	1.467040
C16	C18	1.385962
C16	C19	1.390418
C18	C20	1.390783
C18	H39	1.081982
C19	H40	1.082753
C19	C21	1.383922
C20	C22	1.385097
C21	C22	1.385778
C21	H41	1.081508
C22	H42	1.081686
C23	C24	1.389578
C23	C25	1.388699
C24	C26	1.387872
C24	H43	1.082139
C25	C27	1.384458
C25	H44	1.082036
C26	H45	1.082057
C26	C28	1.386033
C27	C28	1.387277
C27	H46	1.081852
C28	H47	1.081266

Total SCF energy

	Value	Units
Total Energy	-2050.65592510	Eh
Nuclear Repulsion	2936.75618164	Eh
Electronic Energy	-4987.41210674	Eh
One Electron Energy	-8648.77845544	Eh
Two Electron Energy	3661.36634869	Eh
Potential Energy	-4095.19385265	Eh
Kinetic Energy	2044.53792754	Eh
Virial Ratio	2.00299236
Dispersion correction	-0.028643882	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.64855	11.60804	0.95950
y	-10.09428	10.25341	0.15913
z	-0.95730	0.87609	-0.08121
μ [Debye]			2.48076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6559251	Eh
Final Single Point Energy	-2050.68456899
Nuclear Repulsion	2936.75618164	Eh
Dispersion correction	-0.028643882	Eh

Report data

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