Cypermethrin_beta_CONF115_gas

Title:	Cypermethrin_beta_CONF115_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457019
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_beta_CONF115_gas
Cl	-2.621545	-4.677232	2.932396
Cl	-4.989468	-3.040124	2.747302
O	0.644135	-0.736227	-1.165703
O	1.163120	-2.487472	0.136023
O	1.390069	4.363431	0.504063
N	2.606213	0.611362	-3.479217
C	-1.573912	-3.502512	-1.114458
C	-1.701893	-3.170825	0.344463
C	-1.090666	-2.160708	-0.598436
C	-0.586684	-4.571049	-1.515490
C	-2.800320	-3.465828	-1.994165
C	-2.998353	-2.874841	0.971232
C	0.348673	-1.851685	-0.474975
C	-3.466907	-3.456098	2.068712
C	1.985007	-0.258644	-1.095584
C	2.106886	0.813076	-0.041426
C	2.318645	0.231027	-2.434409
C	1.710182	2.116256	-0.314466
C	2.557931	0.462858	1.223939
C	1.788109	3.077675	0.684225
C	2.615395	1.428855	2.216923
C	2.240842	2.734211	1.952549
C	1.549742	4.983973	-0.704239
C	2.717367	4.865921	-1.447213
C	0.515563	5.798745	-1.139535
C	2.835685	5.563597	-2.638885
C	0.653267	6.500802	-2.327107
C	1.808660	6.382371	-3.084532
H	-0.985336	-3.675035	0.982890
H	-1.703635	-1.313222	-0.884853
H	-0.200203	-4.384205	-2.519029
H	-1.085371	-5.541234	-1.530858
H	0.259507	-4.646897	-0.836736
H	-3.483589	-2.656202	-1.741188
H	-3.355085	-4.401629	-1.912481
H	-2.514090	-3.335787	-3.038636
H	-3.630305	-2.121844	0.516313
H	2.668393	-1.080911	-0.864796
H	1.351838	2.383923	-1.301567
H	2.852018	-0.556778	1.434384
H	2.965856	1.164525	3.205392
H	2.294842	3.494169	2.720794
H	3.529134	4.238285	-1.102831
H	-0.384473	5.883601	-0.544975
H	3.742836	5.466268	-3.220024
H	-0.153610	7.138009	-2.663981
H	1.909323	6.924095	-4.015007

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	1.718067
Cl2	C14	1.718054
O3	C13	1.344860
O3	C15	1.425110
O4	C13	1.200361
O5	C20	1.357963
O5	C23	1.367685
N6	C17	1.148466
C7	C8	1.501614
C7	C10	1.509045
C7	C11	1.509737
C7	C9	1.516655
C8	C9	1.510958
C8	C12	1.470121
C8	H29	1.084099
C9	C13	1.477307
C9	H30	1.084435
C10	H33	1.087428
C10	H31	1.091498
C10	H32	1.090955
C11	H36	1.090760
C11	H35	1.090945
C11	H34	1.089196
C12	H37	1.083199
C12	C14	1.327353
C15	C16	1.508207
C15	C17	1.464085
C15	H38	1.093802
C16	C19	1.388252
C16	C18	1.389317
C18	H39	1.083709
C18	C20	1.388446
C19	C21	1.386531
C19	H40	1.081865
C20	C22	1.389813
C21	H41	1.081556
C21	C22	1.383524
C22	H42	1.081967
C23	C24	1.388991
C23	C25	1.386673
C24	H43	1.082355
C24	C26	1.385941
C25	C27	1.386425
C25	H44	1.082020
C26	H45	1.081720
C26	C28	1.387001
C27	C28	1.386597
C27	H46	1.081928
C28	H47	1.081380

Total SCF energy

	Value	Units
Total Energy	-2050.66187386	Eh
Nuclear Repulsion	2677.53756427	Eh
Electronic Energy	-4728.19943813	Eh
One Electron Energy	-8130.44676019	Eh
Two Electron Energy	3402.24732206	Eh
Potential Energy	-4095.19342790	Eh
Kinetic Energy	2044.53155405	Eh
Virial Ratio	2.00299840
Dispersion correction	-0.022926605	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.66930	-15.04122	-0.37193
y	13.45883	-13.37879	0.08003
z	-23.49850	23.62222	0.12372
μ [Debye]			1.01685

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66187386	Eh
Final Single Point Energy	-2050.68480046
Nuclear Repulsion	2677.53756427	Eh
Dispersion correction	-0.022926605	Eh

Report data

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