Cypermethrin_zeta_CONF276_gas

Title:	Cypermethrin_zeta_CONF276_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457955
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_CONF276_gas
Cl	0.009020	5.124609	-1.408464
Cl	-2.571220	6.420387	-1.422566
O	1.125338	0.842334	-1.293665
O	1.350128	1.750271	0.739134
O	-0.401492	-3.479761	0.621443
N	3.110299	-0.737734	-3.423802
C	-1.816051	1.635242	0.438036
C	-1.297003	3.036971	0.464152
C	-0.682917	2.051403	-0.489968
C	-1.547191	0.734309	1.618672
C	-3.134461	1.357836	-0.243256
C	-2.095461	4.169415	-0.054795
C	0.689477	1.570519	-0.244585
C	-1.615030	5.110372	-0.856673
C	2.331486	0.129687	-1.085460
C	2.142696	-1.032424	-0.134925
C	2.749241	-0.346823	-2.406080
C	0.978534	-1.783817	-0.195331
C	3.133418	-1.346712	0.781983
C	0.795622	-2.839072	0.686288
C	2.949403	-2.417767	1.642111
C	1.783558	-3.165291	1.609237
C	-0.494403	-4.788218	1.011175
C	-1.461534	-5.121637	1.946228
C	0.317453	-5.765521	0.449856
C	-1.620221	-6.448547	2.318982
C	0.155836	-7.085555	0.838721
C	-0.810513	-7.432834	1.773173
H	-0.669134	3.281445	1.317799
H	-0.954626	2.131747	-1.536380
H	-0.615700	0.966818	2.129846
H	-1.506244	-0.312052	1.309831
H	-2.355716	0.831866	2.345389
H	-3.964584	1.503243	0.451041
H	-3.173985	0.324661	-0.591032
H	-3.304581	2.003945	-1.104732
H	-3.129426	4.258790	0.257524
H	3.115964	0.791110	-0.701881
H	0.200268	-1.557016	-0.913414
H	4.036948	-0.753380	0.837370
H	3.714927	-2.664197	2.365614
H	1.644227	-3.983912	2.302683
H	-2.086675	-4.346318	2.369500
H	1.064143	-5.498155	-0.287471
H	-2.378070	-6.710000	3.045796
H	0.786403	-7.848319	0.401212
H	-0.933990	-8.465463	2.069644

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	1.715288
Cl2	C14	1.717752
O3	C15	1.416336
O3	C13	1.349369
O4	C13	1.198530
O5	C23	1.368424
O5	C20	1.359327
N6	C17	1.148448
C7	C11	1.509741
C7	C8	1.494971
C7	C9	1.522621
C7	C10	1.509261
C8	C12	1.479618
C8	H29	1.087520
C8	C9	1.502927
C9	H30	1.084094
C9	C13	1.474764
C10	H32	1.091756
C10	H31	1.087674
C10	H33	1.091489
C11	H36	1.090201
C11	H34	1.091923
C11	H35	1.090853
C12	H37	1.083796
C12	C14	1.326357
C15	H38	1.095454
C15	C17	1.464793
C15	C16	1.513162
C16	C19	1.386011
C16	C18	1.386908
C18	H39	1.082950
C18	C20	1.387181
C19	H40	1.082348
C19	C21	1.385944
C20	C22	1.390781
C21	C22	1.385304
C21	H41	1.081763
C22	H42	1.081860
C23	C25	1.388996
C23	C24	1.385942
C24	H43	1.082165
C24	C26	1.387378
C25	H44	1.082904
C25	C27	1.385578
C26	H45	1.082105
C26	C28	1.386490
C27	H46	1.082053
C27	C28	1.388392
C28	H47	1.081418

Total SCF energy

	Value	Units
Total Energy	-2050.65835610	Eh
Nuclear Repulsion	2749.50434760	Eh
Electronic Energy	-4800.16270370	Eh
One Electron Energy	-8274.36181579	Eh
Two Electron Energy	3474.19911209	Eh
Potential Energy	-4095.19470755	Eh
Kinetic Energy	2044.53635145	Eh
Virial Ratio	2.00299432
Dispersion correction	-0.025394252	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.10892	5.14094	-0.96798
y	-39.97915	39.10211	-0.87703
z	19.31446	-17.66696	1.64750
μ [Debye]			5.34408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6583561	Eh
Final Single Point Energy	-2050.68375035
Nuclear Repulsion	2749.5043476	Eh
Dispersion correction	-0.025394252	Eh

Report data

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