Cypermethrin_theta_CONF180_gas

Title:	Cypermethrin_theta_CONF180_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457539
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_CONF180_gas
Cl	2.339288	-5.531329	1.351434
Cl	1.811074	-7.220844	-0.924213
O	-1.522514	-0.997509	-0.665269
O	0.051123	-0.993854	0.927279
O	-0.050212	4.023883	1.345441
N	-4.793505	-0.552328	-0.502209
C	1.845723	-2.032538	-1.426753
C	1.447223	-3.180311	-0.547064
C	0.383075	-2.243597	-1.087863
C	2.628367	-0.904065	-0.799397
C	2.226233	-2.282094	-2.867009
C	1.467549	-4.573055	-1.010910
C	-0.334463	-1.359754	-0.148581
C	1.823836	-5.625590	-0.284153
C	-2.295746	-0.075153	0.096788
C	-1.904803	1.346382	-0.223346
C	-3.692211	-0.348814	-0.248217
C	-1.184304	2.079250	0.706736
C	-2.229815	1.902245	-1.455451
C	-0.789955	3.376859	0.406682
C	-1.826568	3.194007	-1.745156
C	-1.105038	3.938406	-0.824012
C	-0.179013	5.374881	1.509211
C	-1.422737	5.990374	1.576847
C	0.983955	6.112897	1.668151
C	-1.490858	7.356711	1.799224
C	0.900318	7.477436	1.900080
C	-0.334264	8.105849	1.960939
H	1.669965	-3.037822	0.504127
H	-0.227676	-2.617912	-1.901532
H	3.696043	-1.102306	-0.904329
H	2.417585	-0.774914	0.258670
H	2.416659	0.041223	-1.302029
H	3.262746	-2.614708	-2.938478
H	2.130913	-1.361244	-3.443811
H	1.603742	-3.031606	-3.354134
H	1.161119	-4.775717	-2.029606
H	-2.173258	-0.263793	1.167633
H	-0.913213	1.649261	1.662552
H	-2.801363	1.336875	-2.180486
H	-2.074445	3.632338	-2.702395
H	-0.792632	4.946190	-1.064362
H	-2.329815	5.410378	1.464058
H	1.943088	5.614637	1.616844
H	-2.459014	7.836415	1.854631
H	1.808755	8.051086	2.027474
H	-0.396016	9.170959	2.137687

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	1.717475
Cl2	C14	1.718917
O3	C13	1.345233
O3	C15	1.424556
O4	C13	1.200014
O5	C23	1.366970
O5	C20	1.359091
N6	C17	1.148381
C7	C10	1.509821
C7	C11	1.510432
C7	C9	1.516157
C7	C8	1.500013
C8	C12	1.468095
C8	H29	1.083937
C8	C9	1.517336
C9	H30	1.084060
C9	C13	1.475903
C10	H32	1.086561
C10	H31	1.090982
C10	H33	1.091343
C11	H36	1.089291
C11	H34	1.090917
C11	H35	1.090757
C12	C14	1.327760
C12	H37	1.082919
C15	C17	1.464252
C15	C16	1.508670
C15	H38	1.094211
C16	C18	1.386098
C16	C19	1.390216
C18	C20	1.389004
C18	H39	1.082573
C19	H40	1.082583
C19	C21	1.383903
C20	C22	1.388964
C21	C22	1.386810
C21	H41	1.081612
C22	H42	1.082125
C23	C25	1.386515
C23	C24	1.389336
C24	H43	1.082547
C24	C26	1.385990
C25	H44	1.082050
C25	C27	1.386634
C26	H45	1.081902
C26	C28	1.387469
C27	H46	1.081925
C27	C28	1.386650
C28	H47	1.081440

Total SCF energy

	Value	Units
Total Energy	-2050.66181916	Eh
Nuclear Repulsion	2651.98100356	Eh
Electronic Energy	-4702.64282272	Eh
One Electron Energy	-8079.18782320	Eh
Two Electron Energy	3376.54500048	Eh
Potential Energy	-4095.19371329	Eh
Kinetic Energy	2044.53189412	Eh
Virial Ratio	2.00299820
Dispersion correction	-0.022759197	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.73751	-0.57023	1.16728
y	43.33408	-41.91711	1.41697
z	-9.55707	8.73656	-0.82052
μ [Debye]			5.11123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66181916	Eh
Final Single Point Energy	-2050.68457836
Nuclear Repulsion	2651.98100356	Eh
Dispersion correction	-0.022759197	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License