Cypermethrin_zeta_CONF142_gas

Title:	Cypermethrin_zeta_CONF142_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421272
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_zeta_CONF142_gas
Cl	-3.618334	4.612198	1.005191
Cl	-2.774852	6.863842	-0.588765
O	1.853014	1.376463	-0.342021
O	0.036221	0.922592	0.882966
O	1.366993	-4.068924	1.599719
N	5.114779	1.081633	0.095827
C	-1.368954	2.008044	-1.736958
C	-1.456882	3.008411	-0.620212
C	-0.115106	2.414201	-0.986177
C	-1.987412	0.648667	-1.517476
C	-1.461971	2.475846	-3.169813
C	-1.692303	4.437622	-0.867951
C	0.547761	1.496759	-0.037066
C	-2.577455	5.194258	-0.230612
C	2.600925	0.458504	0.444247
C	2.348990	-0.971374	0.030486
C	4.005793	0.819266	0.238110
C	1.936492	-1.892984	0.975411
C	2.520780	-1.350475	-1.296370
C	1.713564	-3.213953	0.603716
C	2.280505	-2.663798	-1.657947
C	1.879688	-3.603673	-0.718681
C	0.680102	-5.215455	1.304619
C	1.243247	-6.428612	1.665735
C	-0.573887	-5.162777	0.710321
C	0.538819	-7.601466	1.435154
C	-1.263840	-6.341716	0.478138
C	-0.712121	-7.563510	0.838751
H	-1.883403	2.619773	0.297785
H	0.567213	3.046601	-1.543588
H	-3.024443	0.662342	-1.856228
H	-1.983163	0.342485	-0.474390
H	-1.460110	-0.113745	-2.094002
H	-2.504895	2.609361	-3.461101
H	-1.021451	1.734338	-3.837999
H	-0.946763	3.418822	-3.348997
H	-1.097646	4.930884	-1.627322
H	2.370660	0.582865	1.507314
H	1.779583	-1.598580	2.005537
H	2.847161	-0.632134	-2.037324
H	2.417283	-2.971843	-2.685937
H	1.709383	-4.629004	-1.019070
H	2.220108	-6.447911	2.130677
H	-1.008736	-4.208443	0.441326
H	0.975398	-8.549157	1.721042
H	-2.243259	-6.303455	0.020147
H	-1.257475	-8.480156	0.659922

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	1.717391
Cl2	C14	1.718939
O3	C13	1.345791
O3	C15	1.421350
O4	C13	1.199083
O5	C23	1.368735
O5	C20	1.357611
N6	C17	1.148447
C7	C11	1.510154
C7	C9	1.516829
C7	C8	1.501861
C7	C10	1.509493
C8	C12	1.469504
C8	H29	1.084287
C8	C9	1.512408
C9	H30	1.084526
C9	C13	1.477127
C10	H32	1.087103
C10	H31	1.091042
C10	H33	1.091651
C11	H34	1.091039
C11	H36	1.089381
C11	H35	1.091038
C12	C14	1.327476
C12	H37	1.083314
C15	C16	1.509709
C15	C17	1.465024
C15	H38	1.094805
C16	C18	1.382897
C16	C19	1.390603
C18	H39	1.082799
C18	C20	1.390257
C19	H40	1.082382
C19	C21	1.383216
C20	C22	1.388601
C21	C22	1.387890
C21	H41	1.081833
C22	H42	1.081915
C23	C24	1.385383
C23	C25	1.388688
C24	H43	1.082036
C24	C26	1.387434
C25	H44	1.082684
C25	C27	1.385583
C26	H45	1.081874
C26	C28	1.386358
C27	H46	1.081888
C27	C28	1.388242
C28	H47	1.081495

Total SCF energy

	Value	Units
Total Energy	-2050.66110452	Eh
Nuclear Repulsion	2667.52502196	Eh
Electronic Energy	-4718.18612648	Eh
One Electron Energy	-8110.22494823	Eh
Two Electron Energy	3392.03882175	Eh
Potential Energy	-4095.19111821	Eh
Kinetic Energy	2044.53001370	Eh
Virial Ratio	2.00299878
Dispersion correction	-0.023190779	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.23521	-6.39723	-1.16202
y	-38.67977	37.41088	-1.26889
z	-14.26402	13.18487	-1.07915
μ [Debye]			5.16237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66110452	Eh
Final Single Point Energy	-2050.6842953
Nuclear Repulsion	2667.52502196	Eh
Dispersion correction	-0.023190779	Eh

Report data

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