Cypermethrin_CONF403_gas

Title:	Cypermethrin_CONF403_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456708
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_CONF403_gas
Cl	-1.537945	-2.658475	2.700111
Cl	-4.047477	-4.083196	2.578350
O	0.942197	-1.052703	-0.160903
O	1.944740	-2.992239	0.332886
O	-0.197671	3.705767	-1.127335
N	2.132217	0.041970	2.790783
C	-0.517910	-4.184238	-1.244666
C	-0.727238	-4.302920	0.226675
C	-0.350612	-2.961586	-0.357271
C	0.681400	-4.855127	-1.867181
C	-1.725304	-4.149519	-2.150881
C	-2.069656	-4.488435	0.820538
C	0.967828	-2.393153	-0.021483
C	-2.494430	-3.828942	1.890484
C	2.110170	-0.336545	0.200288
C	2.100469	0.988355	-0.519060
C	2.122539	-0.138000	1.656279
C	0.967068	1.788256	-0.484321
C	3.233312	1.407302	-1.200167
C	0.965237	3.005087	-1.148433
C	3.224205	2.631793	-1.851615
C	2.096886	3.434395	-1.836426
C	-0.177191	5.070986	-1.205764
C	-1.013941	5.675975	-2.130009
C	0.607974	5.835264	-0.352101
C	-1.069413	7.060211	-2.195092
C	0.550552	7.217354	-0.434836
C	-0.285470	7.835285	-1.354242
H	0.079728	-4.788422	0.770450
H	-1.145088	-2.228600	-0.434382
H	1.000332	-4.321845	-2.764278
H	0.418773	-5.871568	-2.164994
H	1.531355	-4.916381	-1.192153
H	-2.038985	-5.161921	-2.413137
H	-1.490371	-3.626654	-3.078906
H	-2.577747	-3.645001	-1.695188
H	-2.736162	-5.222368	0.383101
H	3.010557	-0.898893	-0.064473
H	0.078283	1.477098	0.049754
H	4.118466	0.784930	-1.226593
H	4.102669	2.962182	-2.389278
H	2.097613	4.380781	-2.360682
H	-1.620461	5.063098	-2.783561
H	1.250931	5.356370	0.375515
H	-1.726533	7.532727	-2.912922
H	1.158526	7.814224	0.231953
H	-0.329418	8.914368	-1.409778

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	1.714746
Cl2	C14	1.717486
O3	C15	1.416863
O3	C13	1.347925
O4	C13	1.199516
O5	C23	1.367623
O5	C20	1.357849
N6	C17	1.148731
C7	C9	1.519979
C7	C8	1.490888
C7	C11	1.510043
C7	C10	1.508629
C8	C9	1.510635
C8	C12	1.479586
C8	H29	1.087473
C9	H30	1.083700
C9	C13	1.474501
C10	H32	1.091246
C10	H31	1.091279
C10	H33	1.087124
C11	H35	1.090785
C11	H36	1.090346
C11	H34	1.091848
C12	C14	1.326706
C12	H37	1.083623
C15	C16	1.507619
C15	H38	1.094089
C15	C17	1.469518
C16	C18	1.387677
C16	C19	1.386635
C18	C20	1.386263
C18	H39	1.082587
C19	C21	1.387028
C19	H40	1.082378
C20	C22	1.392217
C21	H41	1.081636
C21	C22	1.383925
C22	H42	1.081892
C23	C24	1.385782
C23	C25	1.389009
C24	C26	1.386875
C24	H43	1.081950
C25	C27	1.385754
C25	H44	1.082663
C26	C28	1.386483
C26	H45	1.081831
C27	H46	1.081894
C27	C28	1.387832
C28	H47	1.081405

Total SCF energy

	Value	Units
Total Energy	-2050.65931220	Eh
Nuclear Repulsion	2695.68422574	Eh
Electronic Energy	-4746.34353794	Eh
One Electron Energy	-8167.01537852	Eh
Two Electron Energy	3420.67184057	Eh
Potential Energy	-4095.20043986	Eh
Kinetic Energy	2044.54112766	Eh
Virial Ratio	2.00299245
Dispersion correction	-0.023360042	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.75505	-12.91267	-0.15762
y	12.28852	-11.91069	0.37783
z	-30.56809	28.29266	-2.27543
μ [Debye]			5.87655

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6593122	Eh
Final Single Point Energy	-2050.68267224
Nuclear Repulsion	2695.68422574	Eh
Dispersion correction	-0.023360042	Eh

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