Cypermethrin_zeta_CONF113_gas

Title:	Cypermethrin_zeta_CONF113_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457893
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_CONF113_gas
Cl	-1.599337	0.436740	-1.311196
Cl	-4.305820	0.578214	-0.304867
O	1.656758	1.187720	0.188308
O	1.720783	3.094016	-0.977626
O	1.097973	-3.774940	0.837377
N	2.101883	0.370574	-3.092631
C	-0.597910	4.045315	0.924796
C	-1.229937	3.240928	-0.160622
C	-0.046151	2.674370	0.603595
C	0.159302	5.296553	0.551842
C	-1.306134	4.147674	2.255584
C	-2.542712	2.574509	-0.011516
C	1.193642	2.405281	-0.150148
C	-2.782389	1.355627	-0.478895
C	2.721590	0.634466	-0.562532
C	2.975611	-0.742389	0.001191
C	2.361587	0.523039	-1.984053
C	1.894729	-1.606932	0.137857
C	4.248512	-1.135088	0.371070
C	2.096933	-2.875312	0.656581
C	4.438761	-2.411641	0.889169
C	3.375535	-3.280153	1.036174
C	-0.151713	-3.474648	0.352786
C	-1.110403	-2.970439	1.216481
C	-0.441652	-3.692878	-0.985432
C	-2.377408	-2.681993	0.730053
C	-1.711477	-3.402195	-1.459858
C	-2.679486	-2.893281	-0.606484
H	-0.991485	3.561078	-1.172064
H	-0.295251	1.900222	1.319932
H	0.620156	5.236942	-0.430189
H	0.947166	5.501255	1.278144
H	-0.521509	6.149351	0.554611
H	-2.044623	4.951492	2.237563
H	-0.593341	4.373558	3.049594
H	-1.821874	3.226891	2.529927
H	-3.351017	3.096666	0.486609
H	3.619863	1.256136	-0.490045
H	0.903659	-1.283623	-0.153314
H	5.087425	-0.459862	0.261941
H	5.429714	-2.730075	1.183358
H	3.520845	-4.272724	1.441595
H	-0.863202	-2.806260	2.257242
H	0.320935	-4.083886	-1.646602
H	-3.128194	-2.279992	1.397146
H	-1.940617	-3.567269	-2.504072
H	-3.663746	-2.652840	-0.984050

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	1.713677
Cl2	C14	1.719156
O3	C13	1.345914
O3	C15	1.415527
O4	C13	1.198730
O5	C23	1.373579
O5	C20	1.356443
N6	C17	1.148755
C7	C11	1.510978
C7	C8	1.491519
C7	C10	1.509325
C7	C9	1.512316
C8	H29	1.087369
C8	C12	1.479772
C8	C9	1.518672
C9	C13	1.475677
C9	H30	1.083741
C10	H31	1.086428
C10	H32	1.090939
C10	H33	1.091227
C11	H35	1.090665
C11	H34	1.091702
C11	H36	1.090455
C12	C14	1.327238
C12	H37	1.083574
C15	C17	1.470626
C15	H38	1.094816
C15	C16	1.509318
C16	C18	1.390834
C16	C19	1.382498
C18	C20	1.385189
C18	H39	1.082372
C19	H40	1.082411
C19	C21	1.390758
C20	C22	1.393847
C21	H41	1.081635
C21	C22	1.380715
C22	H42	1.081979
C23	C24	1.385382
C23	C25	1.386548
C24	C26	1.387485
C24	H43	1.082241
C25	C27	1.386374
C25	H44	1.082392
C26	C28	1.386443
C26	H45	1.081803
C27	C28	1.387185
C27	H46	1.081729
C28	H47	1.081266

Total SCF energy

	Value	Units
Total Energy	-2050.65580416	Eh
Nuclear Repulsion	2944.47145822	Eh
Electronic Energy	-4995.12726238	Eh
One Electron Energy	-8664.80721872	Eh
Two Electron Energy	3669.67995634	Eh
Potential Energy	-4095.20298504	Eh
Kinetic Energy	2044.54718088	Eh
Virial Ratio	2.00298776
Dispersion correction	-0.028672447	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.34860	-9.69957	-0.35097
y	12.34650	-11.92555	0.42095
z	13.90802	-12.15557	1.75245
μ [Debye]			4.66712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65580416	Eh
Final Single Point Energy	-2050.68447661
Nuclear Repulsion	2944.47145822	Eh
Dispersion correction	-0.028672447	Eh

Report data

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