Cypermethrin_CONF1_gas

Title:	Cypermethrin_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456598
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_CONF1_gas
Cl	-1.969201	0.036941	2.114879
Cl	-4.534363	-0.161594	0.811093
O	1.719944	-1.609242	0.123751
O	1.842086	-1.424258	-2.101784
O	0.795344	3.309687	0.135918
N	3.879764	-1.746700	2.617748
C	-0.683933	-3.466190	-0.550486
C	-1.068841	-2.174388	0.104446
C	-0.195958	-2.156824	-1.137868
C	0.258555	-4.383612	0.192157
C	-1.690859	-4.218637	-1.387940
C	-2.432533	-1.630154	0.056590
C	1.211068	-1.701405	-1.122603
C	-2.906267	-0.707601	0.884705
C	3.021226	-1.068578	0.244704
C	3.043320	0.436724	0.076487
C	3.483690	-1.452144	1.580783
C	1.885483	1.176679	0.242204
C	4.239267	1.064140	-0.244282
C	1.916949	2.548641	0.024762
C	4.268097	2.439599	-0.402334
C	3.107279	3.187838	-0.285171
C	-0.378086	2.851866	-0.398031
C	-1.545063	3.163363	0.282485
C	-0.425205	2.141345	-1.592287
C	-2.766037	2.759218	-0.233071
C	-1.654061	1.737381	-2.091059
C	-2.827617	2.040104	-1.417081
H	-0.539076	-1.966587	1.026114
H	-0.680190	-1.874038	-2.065412
H	0.925854	-3.857663	0.870463
H	0.869178	-4.959812	-0.505111
H	-0.316235	-5.092792	0.789602
H	-1.178345	-4.899357	-2.068813
H	-2.313369	-3.566299	-1.999381
H	-2.350351	-4.814681	-0.755272
H	-3.117649	-2.006065	-0.692411
H	3.697683	-1.520003	-0.489821
H	0.952734	0.703054	0.521848
H	5.144374	0.484168	-0.375255
H	5.198342	2.933262	-0.648678
H	3.115532	4.258223	-0.441243
H	-1.490134	3.715177	1.211559
H	0.482280	1.901040	-2.131360
H	-3.673970	2.995581	0.305091
H	-1.688420	1.186469	-3.021953
H	-3.782310	1.717068	-1.808555

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	1.716323
Cl2	C14	1.718790
O3	C15	1.414313
O3	C13	1.349388
O4	C13	1.197410
O5	C20	1.359980
O5	C23	1.368079
N6	C17	1.148449
C7	C8	1.498614
C7	C11	1.510432
C7	C9	1.515776
C7	C10	1.510452
C8	H29	1.083192
C8	C12	1.469060
C8	C9	1.518413
C9	C13	1.478973
C9	H30	1.083876
C10	H33	1.090991
C10	H31	1.087203
C10	H32	1.091352
C11	H34	1.090705
C11	H35	1.089460
C11	H36	1.091085
C12	H37	1.082449
C12	C14	1.327141
C15	C16	1.514833
C15	C17	1.464958
C15	H38	1.095858
C16	C18	1.384046
C16	C19	1.388104
C18	C20	1.389443
C18	H39	1.082840
C19	C21	1.384810
C19	H40	1.082931
C20	C22	1.386188
C21	C22	1.386033
C21	H41	1.081547
C22	H42	1.081735
C23	C24	1.386351
C23	C25	1.390434
C24	H43	1.081986
C24	C26	1.385608
C25	C27	1.386379
C25	H44	1.082532
C26	H45	1.081586
C26	C28	1.386649
C27	H46	1.082242
C27	C28	1.386766
C28	H47	1.081223

Total SCF energy

	Value	Units
Total Energy	-2050.65640598	Eh
Nuclear Repulsion	2988.38300001	Eh
Electronic Energy	-5039.03940599	Eh
One Electron Energy	-8751.99231969	Eh
Two Electron Energy	3712.95291370	Eh
Potential Energy	-4095.19878681	Eh
Kinetic Energy	2044.54238083	Eh
Virial Ratio	2.00299041
Dispersion correction	-0.030974287	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.58581	-9.28457	-0.69876
y	-13.29681	12.82369	-0.47312
z	-15.91201	14.74105	-1.17096
μ [Debye]			3.66869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65640598	Eh
Final Single Point Energy	-2050.68738027
Nuclear Repulsion	2988.38300001	Eh
Dispersion correction	-0.030974287	Eh

Report data

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