Cypermethrin_theta_CONF69_gas

Title:	Cypermethrin_theta_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421559
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_theta_CONF69_gas
Cl	1.854062	-5.496093	1.682895
Cl	3.057061	-6.512623	-0.732817
O	-1.503270	-0.825192	-1.545491
O	-1.512956	-1.769720	0.482001
O	0.072012	3.734330	-0.105721
N	-3.704712	0.794586	-3.414769
C	1.602091	-1.569599	-0.222370
C	1.129475	-2.988735	-0.056247
C	0.373701	-2.057674	-0.967614
C	1.456725	-0.636158	0.955103
C	2.820154	-1.275427	-1.063580
C	1.861350	-4.124863	-0.632635
C	-0.964174	-1.576559	-0.565482
C	2.207402	-5.225068	0.024479
C	-2.668998	-0.096524	-1.188309
C	-2.341429	1.053165	-0.263072
C	-3.234515	0.392461	-2.447375
C	-1.308450	1.917267	-0.595630
C	-3.060829	1.235278	0.907422
C	-0.985718	2.963078	0.257042
C	-2.739474	2.292369	1.744073
C	-1.703512	3.157296	1.432797
C	0.180911	5.005798	0.391378
C	-0.780114	5.965322	0.102699
C	1.296323	5.323781	1.148843
C	-0.615497	7.254700	0.582882
C	1.453808	6.620491	1.617314
C	0.499061	7.586854	1.340976
H	0.636818	-3.189662	0.888331
H	0.505192	-2.180882	-2.037463
H	1.327909	0.395144	0.620183
H	2.359547	-0.675897	1.566641
H	0.614531	-0.885873	1.596587
H	2.803833	-0.237794	-1.400021
H	2.891364	-1.903218	-1.950904
H	3.731117	-1.422434	-0.481327
H	2.145233	-4.077739	-1.676810
H	-3.409460	-0.750499	-0.715877
H	-0.744215	1.789470	-1.511594
H	-3.854317	0.549616	1.173511
H	-3.291249	2.437713	2.663052
H	-1.454510	3.967184	2.105425
H	-1.643911	5.706808	-0.496670
H	2.035277	4.562368	1.361049
H	-1.360810	8.005427	0.356432
H	2.326260	6.872006	2.205612
H	0.624064	8.596062	1.709107

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	1.717163
Cl2	C14	1.718492
O3	C15	1.420372
O3	C13	1.347440
O4	C13	1.198204
O5	C23	1.369524
O5	C20	1.358389
N6	C17	1.148321
C7	C9	1.517415
C7	C11	1.509254
C7	C8	1.504962
C7	C10	1.509598
C8	C9	1.506207
C8	H29	1.084117
C8	C12	1.469235
C9	H30	1.084918
C9	C13	1.477529
C10	H31	1.091947
C10	H32	1.091167
C10	H33	1.087727
C11	H34	1.090936
C11	H36	1.091093
C11	H35	1.089282
C12	H37	1.083103
C12	C14	1.327404
C15	H38	1.095061
C15	C17	1.464296
C15	C16	1.511671
C16	C18	1.387196
C16	C19	1.385914
C18	C20	1.387417
C18	H39	1.083367
C19	H40	1.081924
C19	C21	1.385892
C20	C22	1.391168
C21	C22	1.384994
C21	H41	1.081713
C22	H42	1.081827
C23	C24	1.388377
C23	C25	1.385283
C24	H43	1.082690
C24	C26	1.385702
C25	H44	1.082051
C25	C27	1.387704
C26	H45	1.081833
C26	C28	1.388262
C27	H46	1.081909
C27	C28	1.386276
C28	H47	1.081502

Total SCF energy

	Value	Units
Total Energy	-2050.66015572	Eh
Nuclear Repulsion	2707.60845395	Eh
Electronic Energy	-4758.26860967	Eh
One Electron Energy	-8190.41472288	Eh
Two Electron Energy	3432.14611321	Eh
Potential Energy	-4095.20038622	Eh
Kinetic Energy	2044.54023050	Eh
Virial Ratio	2.00299330
Dispersion correction	-0.024554714	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.34955	2.15840	0.80884
y	41.76204	-40.64527	1.11677
z	4.17673	-3.10799	1.06874
μ [Debye]			4.43440

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66015572	Eh
Final Single Point Energy	-2050.68471043
Nuclear Repulsion	2707.60845395	Eh
Dispersion correction	-0.024554714	Eh

Report data

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