Cypermethrin_CONF50_gas

Title:	Cypermethrin_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456717
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_CONF50_gas
Cl	-1.560511	-5.666209	0.196779
Cl	-3.947777	-5.119434	1.718264
O	1.064621	-0.094748	1.386830
O	1.530821	-1.720945	-0.077836
O	1.859381	4.167162	-1.517181
N	2.800953	1.646789	3.595706
C	-1.497236	-1.265665	-0.810203
C	-1.327435	-2.535900	-0.030139
C	-0.742824	-1.245260	0.504841
C	-0.758517	-1.139053	-2.120360
C	-2.828661	-0.552954	-0.815955
C	-2.435523	-3.168912	0.695614
C	0.724750	-1.086081	0.543444
C	-2.614433	-4.475767	0.845098
C	2.440558	0.265033	1.408111
C	2.819635	1.076529	0.192436
C	2.627260	1.035776	2.639003
C	2.135106	2.255555	-0.076111
C	3.823313	0.634264	-0.653280
C	2.461943	2.988684	-1.207338
C	4.154912	1.387715	-1.769897
C	3.474517	2.557275	-2.056309
C	0.540590	4.359099	-1.212187
C	-0.430698	3.426497	-1.556073
C	0.188879	5.550147	-0.597046
C	-1.760252	3.698002	-1.275531
C	-1.146603	5.812460	-0.330238
C	-2.125033	4.888633	-0.663266
H	-0.591086	-3.218025	-0.439093
H	-1.266351	-0.770811	1.327184
H	-0.511560	-0.095213	-2.325808
H	-1.394581	-1.493522	-2.932852
H	0.165448	-1.710542	-2.148768
H	-3.331419	-0.569130	0.150085
H	-3.501219	-1.000783	-1.549071
H	-2.690143	0.495489	-1.085529
H	-3.173570	-2.528381	1.162106
H	3.073285	-0.626247	1.469438
H	1.359251	2.603592	0.595785
H	4.336133	-0.296146	-0.449547
H	4.938829	1.050366	-2.434171
H	3.720568	3.144370	-2.931118
H	-0.152389	2.501097	-2.044867
H	0.958549	6.264637	-0.337052
H	-2.518768	2.975516	-1.547660
H	-1.419696	6.743850	0.147549
H	-3.164992	5.095484	-0.450782

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	1.717039
Cl2	C14	1.718875
O3	C15	1.422356
O3	C13	1.345196
O4	C13	1.199496
O5	C20	1.359373
O5	C23	1.367140
N6	C17	1.148384
C7	C8	1.500276
C7	C10	1.509387
C7	C9	1.516211
C7	C11	1.510193
C8	H29	1.083858
C8	C9	1.514505
C8	C12	1.468087
C9	H30	1.084173
C9	C13	1.476686
C10	H32	1.091040
C10	H31	1.092153
C10	H33	1.086793
C11	H35	1.091029
C11	H36	1.091371
C11	H34	1.089156
C12	C14	1.327488
C12	H37	1.082870
C15	C16	1.509997
C15	C17	1.464240
C15	H38	1.094753
C16	C19	1.384992
C16	C18	1.389532
C18	C20	1.387074
C18	H39	1.083755
C19	C21	1.387256
C19	H40	1.081737
C20	C22	1.390026
C21	C22	1.383055
C21	H41	1.081476
C22	H42	1.081902
C23	C24	1.389750
C23	C25	1.385891
C24	H43	1.082932
C24	C26	1.385688
C25	H44	1.081889
C25	C27	1.386905
C26	C28	1.387637
C26	H45	1.082306
C27	C28	1.386250
C27	H46	1.081826
C28	H47	1.081412

Total SCF energy

	Value	Units
Total Energy	-2050.66052701	Eh
Nuclear Repulsion	2772.26031622	Eh
Electronic Energy	-4822.92084324	Eh
One Electron Energy	-8319.42730765	Eh
Two Electron Energy	3496.50646442	Eh
Potential Energy	-4095.20024996	Eh
Kinetic Energy	2044.53972295	Eh
Virial Ratio	2.00299373
Dispersion correction	-0.025288948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.52825	-3.29735	-0.76910
y	32.27099	-31.92576	0.34524
z	-17.35360	16.01075	-1.34285
μ [Debye]			4.03014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66052701	Eh
Final Single Point Energy	-2050.68581596
Nuclear Repulsion	2772.26031622	Eh
Dispersion correction	-0.025288948	Eh

Report data

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