Cypermethrin_zeta_CONF130_gas

Title:	Cypermethrin_zeta_CONF130_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457901
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_zeta_CONF130_gas
Cl	-4.337952	3.667494	0.058729
Cl	-3.298553	6.355092	-0.066508
O	1.417232	1.119424	0.460044
O	-0.585148	0.202146	0.070361
O	1.475030	-4.621501	-0.583085
N	3.693495	0.680074	2.818527
C	-0.695629	2.379402	-2.190975
C	-1.499830	2.822862	-1.005428
C	-0.065243	2.368379	-0.812201
C	-1.087784	1.090254	-2.871512
C	-0.156386	3.410095	-3.154925
C	-1.837699	4.231496	-0.766758
C	0.180669	1.114759	-0.071191
C	-3.003820	4.680717	-0.318721
C	1.795411	-0.048237	1.177803
C	2.265105	-1.148455	0.257141
C	2.862590	0.375203	2.086791
C	1.632255	-2.380688	0.293680
C	3.313599	-0.916858	-0.624350
C	2.065926	-3.399011	-0.547478
C	3.721562	-1.932548	-1.472433
C	3.109003	-3.174921	-1.435116
C	0.907987	-5.131303	0.553913
C	1.642816	-5.266475	1.724781
C	-0.407350	-5.561141	0.490004
C	1.046680	-5.840358	2.836001
C	-0.989563	-6.141706	1.607317
C	-0.268294	-6.280499	2.782941
H	-2.238770	2.104232	-0.670169
H	0.673697	3.142063	-0.636375
H	-1.548055	0.373033	-2.197202
H	-0.217919	0.613090	-3.326218
H	-1.801921	1.304134	-3.668165
H	0.672558	2.992364	-3.727638
H	0.212320	4.309586	-2.663449
H	-0.930986	3.713067	-3.860957
H	-1.080051	4.979811	-0.963240
H	0.962744	-0.409705	1.789311
H	0.797470	-2.541272	0.964353
H	3.811870	0.043721	-0.646852
H	4.537175	-1.763084	-2.162367
H	3.431584	-3.973863	-2.089622
H	2.672285	-4.934072	1.765385
H	-0.963660	-5.446387	-0.430867
H	1.618757	-5.949552	3.747733
H	-2.015388	-6.481220	1.556723
H	-0.725865	-6.731297	3.653011

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	1.717265
Cl2	C14	1.718724
O3	C15	1.421840
O3	C13	1.345853
O4	C13	1.199740
O5	C23	1.369014
O5	C20	1.358274
N6	C17	1.148385
C7	C9	1.516089
C7	C11	1.510732
C7	C8	1.499639
C7	C10	1.509576
C8	C9	1.517212
C8	C12	1.468117
C8	H29	1.083910
C9	C13	1.476865
C9	H30	1.084220
C10	H33	1.091051
C10	H31	1.086715
C10	H32	1.091379
C11	H35	1.089301
C11	H36	1.090999
C11	H34	1.090710
C12	C14	1.327545
C12	H37	1.082872
C15	C16	1.509540
C15	C17	1.464388
C15	H38	1.094502
C16	C19	1.389246
C16	C18	1.385724
C18	C20	1.390180
C18	H39	1.082800
C19	C21	1.384668
C19	H40	1.082355
C20	C22	1.387850
C21	H41	1.081643
C21	C22	1.385681
C22	H42	1.082010
C23	C24	1.388948
C23	C25	1.385264
C24	H43	1.082565
C24	C26	1.385471
C25	C27	1.387233
C25	H44	1.081967
C26	H45	1.081874
C26	C28	1.387695
C27	H46	1.081733
C27	C28	1.386212
C28	H47	1.081486

Total SCF energy

	Value	Units
Total Energy	-2050.66156018	Eh
Nuclear Repulsion	2687.59828216	Eh
Electronic Energy	-4738.25984234	Eh
One Electron Energy	-8150.48267912	Eh
Two Electron Energy	3412.22283678	Eh
Potential Energy	-4095.19966149	Eh
Kinetic Energy	2044.53810132	Eh
Virial Ratio	2.00299503
Dispersion correction	-0.023046759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.67165	-17.85156	-0.17991
y	-27.24777	26.74648	-0.50128
z	-12.96325	11.72449	-1.23876
μ [Debye]			3.42736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66156018	Eh
Final Single Point Energy	-2050.68460693
Nuclear Repulsion	2687.59828216	Eh
Dispersion correction	-0.023046759	Eh

Report data

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