Cypermethrin_theta_CONF6_gas

Title:	Cypermethrin_theta_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421567
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_theta_CONF6_gas
Cl	1.921531	-5.212575	0.888337
Cl	4.041342	-5.025783	-1.059340
O	-1.326209	-0.296666	-1.438921
O	-1.493708	-1.578557	0.389191
O	-1.615927	3.901738	1.431972
N	-3.424348	0.855432	-3.721791
C	1.561881	-0.735719	0.557136
C	1.410574	-2.186344	0.202394
C	0.652566	-1.142821	-0.587276
C	0.978635	-0.270844	1.869129
C	2.813321	0.016786	0.170526
C	2.477151	-2.947220	-0.457983
C	-0.816109	-1.067904	-0.456366
C	2.767206	-4.222450	-0.231006
C	-2.711232	-0.019912	-1.364642
C	-3.053825	1.017222	-0.315157
C	-3.090457	0.468996	-2.693184
C	-2.117061	1.974809	0.052012
C	-4.324413	1.021236	0.233718
C	-2.466438	2.941704	0.985524
C	-4.664035	2.001665	1.154790
C	-3.745010	2.961044	1.533840
C	-0.355572	4.000868	0.908035
C	-0.157468	4.491208	-0.375353
C	0.720303	3.645182	1.705702
C	1.134634	4.613918	-0.862008
C	2.009931	3.781938	1.211749
C	2.220526	4.258487	-0.073479
H	0.793042	-2.754234	0.888577
H	1.025779	-0.901305	-1.576347
H	0.680280	0.777236	1.806922
H	1.733978	-0.355016	2.652233
H	0.112816	-0.849425	2.181873
H	3.609182	-0.166207	0.894427
H	2.613492	1.089334	0.154257
H	3.192656	-0.255078	-0.813841
H	3.085291	-2.441135	-1.197456
H	-3.279812	-0.935250	-1.166260
H	-1.127585	1.963793	-0.385204
H	-5.047150	0.267051	-0.050439
H	-5.654637	2.012845	1.588864
H	-4.002048	3.722658	2.257909
H	-1.005875	4.775824	-0.984564
H	0.544459	3.277947	2.708581
H	1.292195	4.995405	-1.861950
H	2.851373	3.511785	1.836187
H	3.226769	4.362705	-0.456293

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	1.717103
Cl2	C14	1.718983
O3	C13	1.349231
O3	C15	1.414355
O4	C13	1.197862
O5	C20	1.358069
O5	C23	1.368514
N6	C17	1.148411
C7	C9	1.517322
C7	C8	1.501016
C7	C10	1.509175
C7	C11	1.510574
C8	C9	1.512314
C8	H29	1.083832
C8	C12	1.467180
C9	H30	1.084380
C9	C13	1.476400
C10	H32	1.091274
C10	H31	1.091493
C10	H33	1.087294
C11	H36	1.089396
C11	H34	1.091290
C11	H35	1.091126
C12	C14	1.327352
C12	H37	1.082948
C15	C17	1.465560
C15	H38	1.095665
C15	C16	1.514739
C16	C19	1.384079
C16	C18	1.388997
C18	H39	1.081823
C18	C20	1.388667
C19	H40	1.082538
C19	C21	1.387428
C20	C22	1.391320
C21	C22	1.381555
C21	H41	1.081590
C22	H42	1.081850
C23	C24	1.388079
C23	C25	1.385746
C24	H43	1.082561
C24	C26	1.386152
C25	C27	1.387744
C25	H44	1.082381
C26	C28	1.388262
C26	H45	1.081777
C27	H46	1.082095
C27	C28	1.386817
C28	H47	1.081634

Total SCF energy

	Value	Units
Total Energy	-2050.66022393	Eh
Nuclear Repulsion	2809.46088679	Eh
Electronic Energy	-4860.12111072	Eh
One Electron Energy	-8393.85507003	Eh
Two Electron Energy	3533.73395930	Eh
Potential Energy	-4095.19652823	Eh
Kinetic Energy	2044.53630429	Eh
Virial Ratio	2.00299526
Dispersion correction	-0.026838228	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.43866	4.34428	0.90562
y	34.53885	-33.71633	0.82252
z	8.36804	-7.41638	0.95166
μ [Debye]			3.93966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66022393	Eh
Final Single Point Energy	-2050.68706216
Nuclear Repulsion	2809.46088679	Eh
Dispersion correction	-0.026838228	Eh

Report data

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