Cypermethrin_CONF250_gas

Title:	Cypermethrin_CONF250_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456670
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_CONF250_gas
Cl	-0.293316	-6.294401	-0.126192
Cl	-2.559723	-6.598526	1.628089
O	0.831330	-0.410564	1.394552
O	1.477735	-1.677808	-0.332479
O	0.711510	4.560974	-0.229937
N	2.446042	1.156768	3.812515
C	-1.626535	-2.008038	-0.690481
C	-1.022825	-3.238078	-0.082424
C	-0.742471	-1.881005	0.534796
C	-1.126921	-1.576864	-2.048006
C	-3.090463	-1.702632	-0.479116
C	-1.812219	-4.219050	0.671394
C	0.630969	-1.345971	0.451026
C	-1.580856	-5.525993	0.709492
C	2.109168	0.220487	1.396611
C	2.189464	1.315523	0.361493
C	2.285225	0.742917	2.753455
C	1.408360	2.454391	0.504202
C	3.006296	1.160856	-0.748524
C	1.460463	3.450104	-0.458789
C	3.054419	2.165238	-1.702938
C	2.290417	3.311837	-1.567092
C	0.208357	5.276362	-1.280327
C	0.359047	6.654033	-1.250227
C	-0.482052	4.662409	-2.318025
C	-0.191055	7.422869	-2.264922
C	-1.017546	5.441932	-3.331014
C	-0.875412	6.822175	-3.310485
H	-0.186038	-3.646082	-0.637384
H	-1.261955	-1.641483	1.455727
H	-1.208163	-0.494644	-2.164225
H	-1.738667	-2.040046	-2.823738
H	-0.092845	-1.857106	-2.229939
H	-3.437120	-1.927648	0.528836
H	-3.704866	-2.273670	-1.176929
H	-3.282657	-0.643557	-0.655266
H	-2.652202	-3.863287	1.254706
H	2.899274	-0.515271	1.216540
H	0.766273	2.588039	1.366689
H	3.594782	0.261991	-0.871881
H	3.698412	2.056997	-2.565201
H	2.346069	4.092889	-2.314014
H	0.896808	7.114247	-0.431947
H	-0.605053	3.586913	-2.333140
H	-0.075944	8.498262	-2.238277
H	-1.556268	4.964720	-4.138841
H	-1.299356	7.424853	-4.102089

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	1.716560
Cl2	C14	1.718234
O3	C13	1.343641
O3	C15	1.425167
O4	C13	1.200420
O5	C20	1.359167
O5	C23	1.366844
N6	C17	1.148365
C7	C11	1.510309
C7	C8	1.499066
C7	C9	1.516249
C7	C10	1.509437
C8	H29	1.083817
C8	C12	1.467546
C8	C9	1.516973
C9	H30	1.084135
C9	C13	1.476352
C10	H31	1.091470
C10	H32	1.091115
C10	H33	1.086714
C11	H36	1.090691
C11	H34	1.089390
C11	H35	1.091109
C12	C14	1.327810
C12	H37	1.082770
C15	C17	1.464566
C15	H38	1.094547
C15	C16	1.508980
C16	C19	1.386822
C16	C18	1.388348
C18	C20	1.386186
C18	H39	1.083523
C19	H40	1.081430
C19	C21	1.386364
C20	C22	1.391502
C21	H41	1.081638
C21	C22	1.384501
C22	H42	1.082142
C23	C24	1.386215
C23	C25	1.389396
C24	H43	1.081927
C24	C26	1.386841
C25	C27	1.385841
C25	H44	1.082612
C26	C28	1.386499
C26	H45	1.081864
C27	C28	1.387694
C27	H46	1.081914
C28	H47	1.081474

Total SCF energy

	Value	Units
Total Energy	-2050.66138713	Eh
Nuclear Repulsion	2675.78421392	Eh
Electronic Energy	-4726.44560105	Eh
One Electron Energy	-8126.71245053	Eh
Two Electron Energy	3400.26684947	Eh
Potential Energy	-4095.20152971	Eh
Kinetic Energy	2044.54014258	Eh
Virial Ratio	2.00299395
Dispersion correction	-0.022994726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.03592	3.21687	-0.81905
y	38.56556	-37.89952	0.66604
z	-20.76457	18.91505	-1.84952
μ [Debye]			5.41299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66138713	Eh
Final Single Point Energy	-2050.68438186
Nuclear Repulsion	2675.78421392	Eh
Dispersion correction	-0.022994726	Eh

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