Cypermethrin_theta_CONF150_gas

Title:	Cypermethrin_theta_CONF150_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457527
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_theta_CONF150_gas
Cl	0.797124	-6.132490	-1.191589
Cl	3.579074	-5.711032	-1.830461
O	-0.438523	0.100380	-0.992465
O	-1.632471	-1.704592	-0.421248
O	-1.675800	4.120179	2.268714
N	-0.966212	2.564894	-3.128584
C	0.978206	-2.380634	1.195896
C	0.903912	-3.203649	-0.056175
C	0.745147	-1.698758	-0.137997
C	-0.142179	-2.518698	2.197262
C	2.318338	-2.124905	1.844329
C	2.088577	-3.832268	-0.652976
C	-0.573173	-1.147638	-0.512334
C	2.137965	-5.059674	-1.156184
C	-1.640377	0.780169	-1.343403
C	-2.283204	1.423552	-0.139810
C	-1.249365	1.777014	-2.342836
C	-1.645856	2.492889	0.481383
C	-3.477098	0.926429	0.354476
C	-2.226067	3.077657	1.596769
C	-4.045036	1.517873	1.475245
C	-3.430669	2.588271	2.095792
C	-0.618142	4.791115	1.710018
C	-0.817388	5.628400	0.621534
C	0.639016	4.639031	2.270993
C	0.261134	6.317965	0.090985
C	1.709992	5.341931	1.736847
C	1.525869	6.177089	0.645419
H	-0.022764	-3.752849	-0.176981
H	1.588811	-1.135659	-0.520946
H	-0.275339	-1.592169	2.758857
H	0.105481	-3.305981	2.911047
H	-1.094434	-2.772957	1.739500
H	2.619823	-2.982245	2.448084
H	2.258314	-1.257526	2.503061
H	3.114529	-1.929859	1.126806
H	3.006469	-3.259160	-0.695392
H	-2.347138	0.090605	-1.815287
H	-0.710765	2.869765	0.085349
H	-3.956191	0.081614	-0.121326
H	-4.978593	1.139067	1.868960
H	-3.873202	3.055121	2.965953
H	-1.805975	5.736757	0.193770
H	0.771845	3.981502	3.120244
H	0.110429	6.968480	-0.760104
H	2.693147	5.229881	2.174376
H	2.363794	6.719009	0.228327

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	1.717569
Cl2	C14	1.719218
O3	C13	1.343951
O3	C15	1.424684
O4	C13	1.200253
O5	C20	1.356892
O5	C23	1.371472
N6	C17	1.148186
C7	C10	1.508992
C7	C11	1.510568
C7	C8	1.500185
C7	C9	1.516094
C8	H29	1.083948
C8	C12	1.467912
C8	C9	1.515453
C9	H30	1.084204
C9	C13	1.477102
C10	H32	1.091164
C10	H31	1.091594
C10	H33	1.086731
C11	H36	1.089405
C11	H34	1.091075
C11	H35	1.090815
C12	C14	1.327472
C12	H37	1.082949
C15	C16	1.508577
C15	H38	1.094388
C15	C17	1.464738
C16	C19	1.384497
C16	C18	1.391249
C18	H39	1.083178
C18	C20	1.386609
C19	C21	1.388698
C19	H40	1.081494
C20	C22	1.392691
C21	C22	1.381404
C21	H41	1.081681
C22	H42	1.082111
C23	C24	1.387639
C23	C25	1.385016
C24	H43	1.082602
C24	C26	1.385710
C25	C27	1.387937
C25	H44	1.082227
C26	C28	1.388091
C26	H45	1.081774
C27	C28	1.386580
C27	H46	1.081934
C28	H47	1.081555

Total SCF energy

	Value	Units
Total Energy	-2050.66215620	Eh
Nuclear Repulsion	2710.89255300	Eh
Electronic Energy	-4761.55470920	Eh
One Electron Energy	-8197.18049177	Eh
Two Electron Energy	3435.62578257	Eh
Potential Energy	-4095.20040249	Eh
Kinetic Energy	2044.53824630	Eh
Virial Ratio	2.00299525
Dispersion correction	-0.023458228	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.42927	5.73006	0.30079
y	29.82220	-29.64139	0.18081
z	21.87141	-20.48134	1.39007
μ [Debye]			3.64415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6621562	Eh
Final Single Point Energy	-2050.68561442
Nuclear Repulsion	2710.892553	Eh
Dispersion correction	-0.023458228	Eh

Report data

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