Cypermethrin_CONF15_gas

Title:	Cypermethrin_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456623
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_CONF15_gas
Cl	-3.315098	-1.245041	1.598258
Cl	-4.799683	-0.461277	-0.751387
O	1.774644	-1.478454	0.090991
O	2.285148	-1.892102	-2.044720
O	1.218384	3.598777	-0.071855
N	3.540412	-1.091427	2.855426
C	-0.612302	-3.365122	-0.459946
C	-1.021268	-1.924356	-0.348177
C	0.071696	-2.313616	-1.313215
C	0.092723	-4.007201	0.709597
C	-1.514090	-4.321099	-1.202672
C	-2.306984	-1.431181	-0.876299
C	1.479965	-1.887039	-1.158034
C	-3.338707	-1.103073	-0.110375
C	3.071490	-0.937573	0.289029
C	3.159566	0.495900	-0.179705
C	3.319236	-1.028969	1.730123
C	2.113873	1.365049	0.106972
C	4.278598	0.933272	-0.866150
C	2.194412	2.685879	-0.309167
C	4.356416	2.263278	-1.257097
C	3.322717	3.139636	-0.986699
C	-0.034929	3.145636	0.256284
C	-0.863290	2.635828	-0.733209
C	-0.463332	3.226261	1.570704
C	-2.136338	2.203972	-0.397087
C	-1.740634	2.790164	1.895552
C	-2.577565	2.275608	0.917024
H	-0.690940	-1.430233	0.558973
H	-0.200033	-2.348930	-2.362949
H	0.653254	-3.302036	1.317468
H	0.780667	-4.783432	0.369546
H	-0.643234	-4.483293	1.358975
H	-0.947812	-5.186062	-1.550783
H	-1.989787	-3.867269	-2.071636
H	-2.307847	-4.682227	-0.546926
H	-2.425005	-1.310650	-1.946412
H	3.827393	-1.540824	-0.224395
H	1.246025	1.012951	0.649944
H	5.080195	0.245989	-1.103093
H	5.226252	2.616291	-1.794328
H	3.374443	4.173899	-1.300062
H	-0.513459	2.586166	-1.756462
H	0.197563	3.626704	2.328275
H	-2.790059	1.813190	-1.165139
H	-2.078879	2.850136	2.921387
H	-3.571091	1.934137	1.173458

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	1.714683
Cl2	C14	1.719665
O3	C15	1.419007
O3	C13	1.346789
O4	C13	1.197730
O5	C23	1.372518
O5	C20	1.357325
N6	C17	1.148532
C7	C8	1.501850
C7	C11	1.509555
C7	C9	1.517098
C7	C10	1.509025
C8	C12	1.474856
C8	H29	1.084525
C8	C9	1.509103
C9	C13	1.479618
C9	H30	1.084908
C10	H32	1.091529
C10	H31	1.086720
C10	H33	1.090866
C11	H34	1.090877
C11	H35	1.089655
C11	H36	1.091085
C12	H37	1.083328
C12	C14	1.326178
C15	C17	1.465088
C15	H38	1.094945
C15	C16	1.510733
C16	C18	1.389632
C16	C19	1.383739
C18	C20	1.387173
C18	H39	1.082567
C19	H40	1.082154
C19	C21	1.388456
C20	C22	1.392127
C21	H41	1.081596
C21	C22	1.381902
C22	H42	1.081930
C23	C25	1.384821
C23	C24	1.387509
C24	C26	1.385687
C24	H43	1.082541
C25	C27	1.388239
C25	H44	1.082151
C26	H45	1.081649
C26	C28	1.388056
C27	H46	1.081824
C27	C28	1.386628
C28	H47	1.081413

Total SCF energy

	Value	Units
Total Energy	-2050.65773060	Eh
Nuclear Repulsion	2927.86602661	Eh
Electronic Energy	-4978.52375721	Eh
One Electron Energy	-8630.81812500	Eh
Two Electron Energy	3652.29436779	Eh
Potential Energy	-4095.20060857	Eh
Kinetic Energy	2044.54287796	Eh
Virial Ratio	2.00299082
Dispersion correction	-0.029271764	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.84831	-14.51580	-0.66750
y	-8.08699	7.77365	-0.31333
z	-5.96707	5.00922	-0.95786
μ [Debye]			3.07255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6577306	Eh
Final Single Point Energy	-2050.68700237
Nuclear Repulsion	2927.86602661	Eh
Dispersion correction	-0.029271764	Eh

Report data

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