Cypermethrin_zeta_CONF197_gas

Title:	Cypermethrin_zeta_CONF197_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457935
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_CONF197_gas
Cl	-1.394953	-0.088297	-1.539200
Cl	-3.814021	1.000155	-2.695380
O	1.565803	1.613832	0.584917
O	0.316332	0.716430	2.210825
O	0.510291	-3.841026	0.287857
N	4.831268	1.648404	0.046592
C	-0.615204	3.792607	0.395900
C	-0.761364	2.745745	-0.654903
C	-0.673728	2.330997	0.801401
C	0.670893	4.579504	0.473984
C	-1.828485	4.605084	0.784749
C	-2.019835	2.504176	-1.391690
C	0.429148	1.482959	1.294582
C	-2.369523	1.297811	-1.819507
C	2.550173	0.596358	0.761223
C	2.183446	-0.602022	-0.079077
C	3.822076	1.195760	0.355645
C	1.582915	-1.689550	0.539790
C	2.339060	-0.567890	-1.458273
C	1.106558	-2.740967	-0.234516
C	1.882644	-1.633365	-2.216666
C	1.256826	-2.712374	-1.615872
C	-0.052194	-3.800692	1.535970
C	0.304053	-4.796910	2.430914
C	-0.984998	-2.832301	1.884217
C	-0.281546	-4.825661	3.687793
C	-1.551641	-2.865126	3.148322
C	-1.205141	-3.858490	4.053323
H	0.136926	2.542343	-1.230752
H	-1.609178	2.036407	1.262986
H	0.579094	5.489138	-0.121721
H	1.534412	4.033062	0.104365
H	0.878003	4.880594	1.502122
H	-1.955111	5.452452	0.108505
H	-1.714138	5.002666	1.793581
H	-2.749672	4.022383	0.765406
H	-2.678902	3.333956	-1.616630
H	2.631064	0.314738	1.815267
H	1.468075	-1.699807	1.615392
H	2.813858	0.277287	-1.939990
H	2.003557	-1.620034	-3.291318
H	0.887230	-3.539405	-2.207589
H	1.030837	-5.543244	2.138313
H	-1.261869	-2.055794	1.182217
H	-0.005976	-5.605311	4.385529
H	-2.270728	-2.105940	3.424624
H	-1.654539	-3.878469	5.036876

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	1.717456
Cl2	C14	1.715321
O3	C15	1.426647
O3	C13	1.346379
O4	C13	1.199915
O5	C20	1.355927
O5	C23	1.369599
N6	C17	1.148420
C7	C9	1.517946
C7	C11	1.511083
C7	C8	1.490460
C7	C10	1.509751
C8	H29	1.086232
C8	C12	1.478161
C8	C9	1.516746
C9	H30	1.083933
C9	C13	1.476053
C10	H32	1.086684
C10	H31	1.091204
C10	H33	1.091154
C11	H35	1.090362
C11	H36	1.090184
C11	H34	1.091500
C12	C14	1.326886
C12	H37	1.083283
C15	H38	1.094012
C15	C17	1.463391
C15	C16	1.508876
C16	C18	1.387930
C16	C19	1.388367
C18	C20	1.389944
C18	H39	1.081764
C19	H40	1.082501
C19	C21	1.385176
C20	C22	1.389799
C21	H41	1.081515
C21	C22	1.384508
C22	H42	1.081994
C23	C24	1.385744
C23	C25	1.388949
C24	H43	1.082056
C24	C26	1.386902
C25	C27	1.385685
C25	H44	1.082786
C26	C28	1.386384
C26	H45	1.081956
C27	C28	1.387754
C27	H46	1.081569
C28	H47	1.081543

Total SCF energy

	Value	Units
Total Energy	-2050.65625435	Eh
Nuclear Repulsion	2926.61236704	Eh
Electronic Energy	-4977.26862139	Eh
One Electron Energy	-8628.64607937	Eh
Two Electron Energy	3651.37745799	Eh
Potential Energy	-4095.19743720	Eh
Kinetic Energy	2044.54118285	Eh
Virial Ratio	2.00299093
Dispersion correction	-0.028539824	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.64508	-6.86513	-1.22004
y	11.25788	-10.73519	0.52269
z	17.10250	-16.98857	0.11393
μ [Debye]			3.38612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65625435	Eh
Final Single Point Energy	-2050.68479417
Nuclear Repulsion	2926.61236704	Eh
Dispersion correction	-0.028539824	Eh

Report data

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