Cypermethrin_CONF306_gas

Title:	Cypermethrin_CONF306_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456679
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_CONF306_gas
Cl	-0.081734	-5.127029	1.453198
Cl	-2.689606	-6.363240	1.538968
O	1.167236	-0.878393	1.205203
O	1.273931	-1.819064	-0.821402
O	-0.336931	3.517743	-0.588178
N	3.304441	0.680089	3.203386
C	-1.872412	-1.610397	-0.363701
C	-1.391909	-3.025376	-0.413451
C	-0.704838	-2.056363	0.506312
C	-1.641155	-0.717578	-1.558094
C	-3.146417	-1.298402	0.383767
C	-2.197247	-4.135631	0.141088
C	0.665327	-1.612044	0.190218
C	-1.717933	-5.078959	0.940705
C	2.374910	-0.193097	0.923119
C	2.155650	0.966526	-0.023559
C	2.877241	0.283648	2.213693
C	1.031555	1.765441	0.125563
C	3.078266	1.233462	-1.022575
C	0.821439	2.824360	-0.744889
C	2.868058	2.307314	-1.873823
C	1.742418	3.104168	-1.748933
C	-0.392645	4.840363	-0.932470
C	-1.430362	5.253150	-1.752881
C	0.524805	5.756268	-0.434087
C	-1.553228	6.597464	-2.072488
C	0.396468	7.094639	-0.769357
C	-0.639148	7.521045	-1.589083
H	-0.815979	-3.286512	-1.298324
H	-0.925603	-2.126701	1.565351
H	-0.743814	-0.974857	-2.116393
H	-1.556369	0.327415	-1.253623
H	-2.488157	-0.793541	-2.242219
H	-3.288822	-1.940458	1.253198
H	-4.014770	-1.420897	-0.266723
H	-3.140533	-0.264722	0.732256
H	-3.240405	-4.206621	-0.144618
H	3.122011	-0.873959	0.501072
H	0.306517	1.573419	0.906745
H	3.948186	0.601906	-1.147230
H	3.579773	2.517644	-2.660655
H	1.580051	3.926386	-2.433139
H	-2.137923	4.525468	-2.128078
H	1.326777	5.428589	0.215217
H	-2.366313	6.920431	-2.708986
H	1.109142	7.809335	-0.379676
H	-0.735371	8.567659	-1.844134

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	1.715257
Cl2	C14	1.717977
O3	C15	1.416926
O3	C13	1.349204
O4	C13	1.198595
O5	C23	1.367832
O5	C20	1.359102
N6	C17	1.148546
C7	C11	1.509681
C7	C8	1.495167
C7	C9	1.522839
C7	C10	1.509033
C8	C12	1.479442
C8	H29	1.087606
C8	C9	1.502337
C9	H30	1.084089
C9	C13	1.474682
C10	H32	1.091742
C10	H31	1.087709
C10	H33	1.091426
C11	H36	1.090859
C11	H34	1.090149
C11	H35	1.091870
C12	C14	1.326272
C12	H37	1.083903
C15	H38	1.095380
C15	C17	1.464651
C15	C16	1.512944
C16	C19	1.385824
C16	C18	1.387116
C18	H39	1.082958
C18	C20	1.386775
C19	H40	1.082203
C19	C21	1.386351
C20	C22	1.390899
C21	C22	1.384789
C21	H41	1.081611
C22	H42	1.081917
C23	C25	1.388878
C23	C24	1.385758
C24	H43	1.082098
C24	C26	1.387236
C25	H44	1.082649
C25	C27	1.385682
C26	H45	1.081917
C26	C28	1.386443
C27	H46	1.081918
C27	C28	1.387902
C28	H47	1.081532

Total SCF energy

	Value	Units
Total Energy	-2050.65839476	Eh
Nuclear Repulsion	2747.58630227	Eh
Electronic Energy	-4798.24469704	Eh
One Electron Energy	-8270.52179282	Eh
Two Electron Energy	3472.27709579	Eh
Potential Energy	-4095.20162710	Eh
Kinetic Energy	2044.54323234	Eh
Virial Ratio	2.00299097
Dispersion correction	-0.025360802	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.82153	4.80068	-1.02085
y	40.12257	-39.24416	0.87840
z	-18.98889	17.39721	-1.59168
μ [Debye]			5.29961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65839476	Eh
Final Single Point Energy	-2050.68375557
Nuclear Repulsion	2747.58630227	Eh
Dispersion correction	-0.025360802	Eh

Report data

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