Cypermethrin_beta_CONF293_gas

Title:	Cypermethrin_beta_CONF293_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457087
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_CONF293_gas
Cl	-3.526437	-2.261222	2.489797
Cl	-5.164232	-1.041212	0.451789
O	1.719546	-1.658278	-1.332555
O	1.450912	-2.450986	0.743639
O	1.915954	3.539697	-1.190026
N	4.380943	-1.040956	-3.196207
C	-0.995367	-3.921931	-0.577462
C	-1.459633	-2.716371	0.185609
C	-0.348096	-2.574975	-0.833066
C	-0.259513	-5.001105	0.178818
C	-1.853508	-4.462985	-1.696060
C	-2.752903	-2.068037	-0.077619
C	1.009202	-2.244003	-0.353178
C	-3.684700	-1.826244	0.836258
C	3.009966	-1.168476	-0.975911
C	2.906178	0.178597	-0.305094
C	3.766040	-1.098926	-2.228012
C	2.463750	1.274036	-1.034370
C	3.184038	0.302426	1.048027
C	2.309477	2.500677	-0.408071
C	3.032271	1.535966	1.662695
C	2.598080	2.638310	0.946315
C	1.176097	4.555545	-0.650749
C	1.583745	5.856027	-0.902337
C	0.020857	4.303203	0.078305
C	0.823977	6.913175	-0.423667
C	-0.722800	5.368676	0.560060
C	-0.326447	6.675446	0.312654
H	-1.126467	-2.682644	1.216920
H	-0.608468	-2.113436	-1.779066
H	0.434346	-5.528288	-0.478292
H	-0.975718	-5.732197	0.556606
H	0.303094	-4.619665	1.026510
H	-1.251174	-5.062374	-2.379833
H	-2.333247	-3.681975	-2.284727
H	-2.640835	-5.102869	-1.294874
H	-2.974472	-1.751848	-1.089575
H	3.521118	-1.874998	-0.314842
H	2.244352	1.190606	-2.092183
H	3.503419	-0.557804	1.620295
H	3.253632	1.642801	2.715989
H	2.489543	3.596085	1.438036
H	2.484845	6.032140	-1.474825
H	-0.298162	3.285286	0.263188
H	1.140688	7.928310	-0.622825
H	-1.623941	5.173327	1.126000
H	-0.913853	7.502405	0.687598

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	1.717103
Cl2	C14	1.718461
O3	C13	1.344188
O3	C15	1.425582
O4	C13	1.200399
O5	C23	1.367536
O5	C20	1.358630
N6	C17	1.148420
C7	C8	1.500398
C7	C10	1.509323
C7	C11	1.510102
C7	C9	1.516108
C8	H29	1.084315
C8	C9	1.514334
C8	C12	1.470433
C9	H30	1.084310
C9	C13	1.477191
C10	H31	1.091401
C10	H32	1.090949
C10	H33	1.086556
C11	H34	1.090697
C11	H35	1.089337
C11	H36	1.091002
C12	H37	1.083108
C12	C14	1.327359
C15	C17	1.464323
C15	C16	1.508434
C15	H38	1.094286
C16	C18	1.388370
C16	C19	1.386894
C18	C20	1.385893
C18	H39	1.083543
C19	H40	1.081430
C19	C21	1.386532
C20	C22	1.391616
C21	C22	1.384516
C21	H41	1.081593
C22	H42	1.082083
C23	C24	1.385903
C23	C25	1.389164
C24	C26	1.387060
C24	H43	1.082007
C25	H44	1.082640
C25	C27	1.385766
C26	H45	1.081882
C26	C28	1.386420
C27	C28	1.387787
C27	H46	1.081899
C28	H47	1.081430

Total SCF energy

	Value	Units
Total Energy	-2050.66121355	Eh
Nuclear Repulsion	2709.42841860	Eh
Electronic Energy	-4760.08963216	Eh
One Electron Energy	-8194.10047098	Eh
Two Electron Energy	3434.01083883	Eh
Potential Energy	-4095.19836054	Eh
Kinetic Energy	2044.53714699	Eh
Virial Ratio	2.00299533
Dispersion correction	-0.022904302	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.18573	-15.99571	-0.80999
y	0.84799	-0.71416	0.13383
z	-5.93273	6.71890	0.78617
μ [Debye]			2.88922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66121355	Eh
Final Single Point Energy	-2050.68411785
Nuclear Repulsion	2709.4284186	Eh
Dispersion correction	-0.022904302	Eh

Report data

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