Cypermethrin_theta_CONF146_gas

Title:	Cypermethrin_theta_CONF146_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421655
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_CONF146_gas
Cl	0.628512	-4.497294	-1.079492
Cl	3.285017	-5.290044	-1.883325
O	-1.284959	-0.598489	-0.740015
O	-0.618937	-1.218608	1.313072
O	-0.955732	4.315367	0.295977
N	-4.277398	-1.568912	-1.788451
C	2.174501	-0.568503	-0.052861
C	1.998619	-2.029394	0.201302
C	0.913453	-1.281242	-0.524988
C	2.124084	0.388693	1.111633
C	3.107681	-0.124055	-1.153220
C	2.805637	-3.043017	-0.513141
C	-0.378491	-1.057800	0.149264
C	2.303387	-4.129874	-1.083281
C	-2.582244	-0.285462	-0.269295
C	-2.816158	1.213180	-0.264649
C	-3.527773	-0.996589	-1.133658
C	-1.752729	2.062730	0.008461
C	-4.088005	1.733734	-0.464588
C	-1.968947	3.431931	0.085844
C	-4.287256	3.104170	-0.393705
C	-3.236609	3.959747	-0.113211
C	0.071387	4.011126	1.141750
C	-0.131623	3.380947	2.363670
C	1.342697	4.417592	0.762010
C	0.951502	3.157180	3.199243
C	2.414561	4.198214	1.613776
C	2.226154	3.563435	2.832273
H	1.748248	-2.292458	1.226439
H	0.842303	-1.423210	-1.597184
H	3.125184	0.519012	1.525656
H	1.478739	0.048068	1.917821
H	1.778754	1.375004	0.795994
H	3.126933	-0.817938	-1.994098
H	4.127807	-0.028627	-0.776139
H	2.805752	0.851739	-1.535857
H	3.880579	-2.910324	-0.551205
H	-2.713137	-0.668910	0.749206
H	-0.751975	1.678431	0.151399
H	-4.923231	1.083160	-0.689255
H	-5.276677	3.509176	-0.557706
H	-3.386557	5.029617	-0.058152
H	-1.123590	3.071434	2.666253
H	1.481010	4.912999	-0.190057
H	0.791612	2.665929	4.149867
H	3.403547	4.521518	1.316918
H	3.064537	3.388115	3.492521

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	1.714706
Cl2	C14	1.717458
O3	C15	1.415101
O3	C13	1.350358
O4	C13	1.199217
O5	C20	1.360595
O5	C23	1.364869
N6	C17	1.148149
C7	C8	1.493230
C7	C9	1.523530
C7	C11	1.509685
C7	C10	1.508248
C8	C12	1.479574
C8	C9	1.504930
C8	H29	1.087563
C9	H30	1.083892
C9	C13	1.474334
C10	H32	1.087398
C10	H33	1.091646
C10	H31	1.091146
C11	H34	1.090376
C11	H35	1.091766
C11	H36	1.090755
C12	H37	1.083770
C12	C14	1.326112
C15	C16	1.516794
C15	H38	1.096134
C15	C17	1.465213
C16	C19	1.388721
C16	C18	1.388238
C18	C20	1.388326
C18	H39	1.081492
C19	C21	1.386658
C19	H40	1.082277
C20	C22	1.387508
C21	H41	1.081610
C21	C22	1.383672
C22	H42	1.081729
C23	C24	1.389758
C23	C25	1.387677
C24	H43	1.082291
C24	C26	1.386151
C25	H44	1.082123
C25	C27	1.386551
C26	C28	1.387245
C26	H45	1.081933
C27	H46	1.082009
C27	C28	1.386786
C28	H47	1.081458

Total SCF energy

	Value	Units
Total Energy	-2050.65884078	Eh
Nuclear Repulsion	2833.42091472	Eh
Electronic Energy	-4884.07975550	Eh
One Electron Energy	-8441.90245756	Eh
Two Electron Energy	3557.82270206	Eh
Potential Energy	-4095.18947096	Eh
Kinetic Energy	2044.53063019	Eh
Virial Ratio	2.00299737
Dispersion correction	-0.027631728	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.64880	-5.22166	1.42714
y	36.26185	-34.85784	1.40401
z	13.98333	-13.19262	0.79071
μ [Debye]			5.47118

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65884078	Eh
Final Single Point Energy	-2050.68647251
Nuclear Repulsion	2833.42091472	Eh
Dispersion correction	-0.027631728	Eh

Report data

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