Cypermethrin_theta_CONF198_gas

Title:	Cypermethrin_theta_CONF198_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421635
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_CONF198_gas
Cl	2.007461	-5.716029	1.507369
Cl	1.840485	-7.257481	-0.924290
O	-1.325887	-0.937142	-0.867427
O	-0.059273	-1.077925	0.973022
O	-0.468063	4.052456	1.837188
N	-4.508505	-0.172420	-1.351358
C	2.090169	-2.057404	-1.095156
C	1.514813	-3.235709	-0.367316
C	0.585529	-2.233906	-1.024159
C	2.783343	-0.995405	-0.276624
C	2.711102	-2.243138	-2.459507
C	1.580120	-4.599551	-0.905787
C	-0.258330	-1.372528	-0.172620
C	1.782733	-5.702003	-0.194927
C	-2.163087	0.008754	-0.214038
C	-1.607056	1.406466	-0.342268
C	-3.471456	-0.103306	-0.862440
C	-1.294513	2.128817	0.795933
C	-1.400422	1.954692	-1.603804
C	-0.776301	3.414283	0.678503
C	-0.874009	3.229103	-1.708307
C	-0.557852	3.966966	-0.576391
C	-0.433452	5.421208	1.861773
C	0.738188	6.041143	2.264404
C	-1.557820	6.169467	1.538112
C	0.782493	7.425676	2.345887
C	-1.498188	7.551386	1.615687
C	-0.330025	8.184554	2.017458
H	1.556437	-3.160228	0.713215
H	0.115246	-2.542072	-1.951028
H	3.843949	-1.237963	-0.194975
H	2.385652	-0.903981	0.730389
H	2.702753	-0.019978	-0.759186
H	2.163296	-2.940280	-3.092259
H	3.733674	-2.611927	-2.367690
H	2.746918	-1.289635	-2.987786
H	1.448754	-4.734804	-1.972097
H	-2.288462	-0.249296	0.842198
H	-1.438977	1.702367	1.780635
H	-1.653510	1.395451	-2.495308
H	-0.705753	3.663349	-2.684611
H	-0.144674	4.961622	-0.677969
H	1.602046	5.440855	2.517526
H	-2.471412	5.675470	1.232507
H	1.695655	7.911150	2.663415
H	-2.373565	8.135808	1.365589
H	-0.290375	9.263552	2.078486

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	1.717123
Cl2	C14	1.718958
O3	C13	1.346104
O3	C15	1.422160
O4	C13	1.199546
O5	C23	1.369410
O5	C20	1.358244
N6	C17	1.148603
C7	C9	1.516620
C7	C10	1.509413
C7	C11	1.510466
C7	C8	1.499729
C8	C9	1.516120
C8	C12	1.467747
C8	H29	1.083964
C9	H30	1.084075
C9	C13	1.476208
C10	H32	1.086550
C10	H31	1.091048
C10	H33	1.091246
C11	H34	1.089254
C11	H35	1.090912
C11	H36	1.090656
C12	C14	1.327318
C12	H37	1.082852
C15	C16	1.509706
C15	H38	1.094506
C15	C17	1.464518
C16	C18	1.383826
C16	C19	1.390943
C18	H39	1.082759
C18	C20	1.390955
C19	C21	1.382807
C19	H40	1.082397
C20	C22	1.388502
C21	C22	1.387671
C21	H41	1.081688
C22	H42	1.081839
C23	C25	1.388831
C23	C24	1.385342
C24	C26	1.387636
C24	H43	1.081974
C25	C27	1.385379
C25	H44	1.082625
C26	H45	1.081838
C26	C28	1.386167
C27	C28	1.388138
C27	H46	1.081842
C28	H47	1.081450

Total SCF energy

	Value	Units
Total Energy	-2050.66150746	Eh
Nuclear Repulsion	2650.15198683	Eh
Electronic Energy	-4700.81349429	Eh
One Electron Energy	-8075.55005083	Eh
Two Electron Energy	3374.73655654	Eh
Potential Energy	-4095.19750190	Eh
Kinetic Energy	2044.53599443	Eh
Virial Ratio	2.00299604
Dispersion correction	-0.022864564	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.29873	-3.84850	1.45022
y	43.71863	-42.29465	1.42398
z	-7.27560	6.77684	-0.49876
μ [Debye]			5.31937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66150746	Eh
Final Single Point Energy	-2050.68437203
Nuclear Repulsion	2650.15198683	Eh
Dispersion correction	-0.022864564	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License