Cypermethrin_zeta_CONF1_gas

Title:	Cypermethrin_zeta_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457886
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_zeta_CONF1_gas
Cl	-1.932050	-0.081093	-2.068999
Cl	-4.515138	0.137587	-0.804355
O	1.724300	1.626408	-0.102618
O	1.830460	1.411324	2.121302
O	0.792789	-3.293156	-0.157328
N	3.878530	1.785709	-2.593780
C	-0.683794	3.471127	0.551415
C	-1.064367	2.175115	-0.096035
C	-0.197604	2.166449	1.151287
C	0.260892	4.386793	-0.190715
C	-1.697523	4.228743	1.376042
C	-2.427365	1.628223	-0.052720
C	1.207178	1.703684	1.141453
C	-2.887259	0.685170	-0.865769
C	3.023402	1.084279	-0.225745
C	3.043212	-0.422720	-0.073928
C	3.488477	1.480236	-1.557761
C	1.884617	-1.159821	-0.246704
C	4.238844	-1.054615	0.239394
C	1.914445	-2.533742	-0.040877
C	4.266621	-2.431574	0.382966
C	3.104597	-3.177100	0.260675
C	-0.380846	-2.849239	0.386632
C	-0.429387	-2.118688	1.568605
C	-1.549549	-3.199187	-0.272382
C	-1.661092	-1.731980	2.074515
C	-2.772666	-2.811801	0.250157
C	-2.835989	-2.072039	1.421428
H	-0.528891	1.960469	-1.012864
H	-0.686014	1.889809	2.078530
H	0.935679	3.860086	-0.860770
H	0.863312	4.969741	0.508153
H	-0.312651	5.090066	-0.796289
H	-2.319492	3.581843	1.993858
H	-2.357053	4.812756	0.732112
H	-1.191129	4.921717	2.049067
H	-3.124094	2.018622	0.678108
H	3.700372	1.526233	0.514270
H	0.952493	-0.682597	-0.522282
H	5.144437	-0.476621	0.375603
H	5.196839	-2.928901	0.621852
H	3.111899	-4.248970	0.406211
H	0.477521	-1.848654	2.094183
H	-1.493827	-3.767215	-1.191532
H	-1.695924	-1.164150	2.995160
H	-3.681392	-3.078648	-0.272167
H	-3.792647	-1.762336	1.818693

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	1.716784
Cl2	C14	1.718607
O3	C13	1.349481
O3	C15	1.413057
O4	C13	1.197522
O5	C20	1.359552
O5	C23	1.367616
N6	C17	1.148386
C7	C8	1.497890
C7	C11	1.510509
C7	C9	1.516051
C7	C10	1.510507
C8	H29	1.083228
C8	C12	1.469262
C8	C9	1.518936
C9	C13	1.479074
C9	H30	1.083907
C10	H33	1.090992
C10	H31	1.087075
C10	H32	1.091400
C11	H36	1.090693
C11	H35	1.091191
C11	H34	1.089505
C12	H37	1.082567
C12	C14	1.327366
C15	C16	1.514756
C15	C17	1.465382
C15	H38	1.096008
C16	C18	1.384020
C16	C19	1.388163
C18	C20	1.389573
C18	H39	1.082839
C19	C21	1.384702
C19	H40	1.082926
C20	C22	1.386111
C21	C22	1.386024
C21	H41	1.081530
C22	H42	1.081730
C23	C24	1.390367
C23	C25	1.386589
C24	C26	1.386573
C24	H43	1.082420
C25	H44	1.081942
C25	C27	1.385327
C26	H45	1.082234
C26	C28	1.386559
C27	H46	1.081579
C27	C28	1.386771
C28	H47	1.081171

Total SCF energy

	Value	Units
Total Energy	-2050.65623971	Eh
Nuclear Repulsion	2991.36630196	Eh
Electronic Energy	-5042.02254167	Eh
One Electron Energy	-8757.96776553	Eh
Two Electron Energy	3715.94522386	Eh
Potential Energy	-4095.19886271	Eh
Kinetic Energy	2044.54262300	Eh
Virial Ratio	2.00299021
Dispersion correction	-0.031097284	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.39935	-9.09799	-0.69864
y	13.43874	-12.97055	0.46820
z	15.68436	-14.53167	1.15269
μ [Debye]			3.62685

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65623971	Eh
Final Single Point Energy	-2050.687337
Nuclear Repulsion	2991.36630196	Eh
Dispersion correction	-0.031097284	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License