Permethrin_trans_CONF3_gas

Title:	Permethrin_trans_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461203
Program:	Orca 5.0.3 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF3_gas
Cl	3.772907	0.164622	-1.049004
Cl	4.230114	0.493443	1.780469
O	-2.054233	-2.227589	0.071017
O	-0.861006	-1.917861	-1.804937
O	-2.477312	2.965353	-0.246124
C	1.352924	-3.402921	-0.133732
C	1.595556	-1.922100	-0.170764
C	0.239631	-2.451871	0.247816
C	1.934762	-4.223756	0.992978
C	1.318969	-4.143244	-1.448440
C	2.422961	-1.224732	0.820599
C	-0.920152	-2.173771	-0.631116
C	3.352453	-0.319818	0.541252
C	-3.280599	-1.865060	-0.567471
C	-3.698869	-0.485738	-0.143572
C	-2.879488	0.603599	-0.419381
C	-4.896181	-0.288722	0.531361
C	-3.248486	1.871130	0.005796
C	-5.275474	0.988212	0.918862
C	-4.451448	2.072019	0.669831
C	-1.124219	2.889879	-0.067246
C	-0.552829	2.198036	0.994658
C	-0.325802	3.582930	-0.964838
C	0.825536	2.197327	1.141899
C	1.050634	3.580792	-0.798741
C	1.634136	2.885629	0.249556
H	1.614300	-1.495808	-1.167192
H	0.009554	-2.417988	1.307019
H	2.980110	-4.462783	0.791660
H	1.891616	-3.719965	1.958030
H	1.391341	-5.164160	1.095089
H	0.681324	-5.026403	-1.376893
H	0.954623	-3.531836	-2.269679
H	2.324297	-4.482281	-1.703208
H	2.259779	-1.440153	1.869591
H	-3.181707	-1.932620	-1.651649
H	-4.018296	-2.600792	-0.246096
H	-1.956775	0.470526	-0.971208
H	-5.535751	-1.133117	0.756228
H	-6.212204	1.138121	1.438990
H	-4.728749	3.069227	0.984724
H	-1.175006	1.665942	1.702736
H	-0.786273	4.119199	-1.784140
H	1.271884	1.660442	1.968439
H	1.670293	4.122306	-1.501181
H	2.708191	2.879485	0.373024

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	C13	1.714753
Cl2	C13	1.722597
O3	C14	1.429359
O3	C12	1.334926
O4	C12	1.202848
O5	C21	1.366951
O5	C18	1.362166
C6	C8	1.513108
C6	C7	1.501024
C6	C9	1.510557
C6	C10	1.509201
C7	C8	1.514727
C7	H27	1.083949
C7	C11	1.467556
C8	H28	1.084433
C8	C12	1.481539
C9	H30	1.089492
C9	H29	1.091062
C9	H31	1.090914
C10	H34	1.091117
C10	H33	1.086739
C10	H32	1.091641
C11	H35	1.083245
C11	C13	1.326974
C14	H37	1.090312
C14	H36	1.090773
C14	C15	1.502388
C15	C16	1.390723
C15	C17	1.388491
C16	C18	1.386928
C16	H38	1.083338
C17	H39	1.082875
C17	C19	1.387293
C18	C20	1.388674
C19	C20	1.384078
C19	H40	1.081882
C20	H41	1.081886
C21	C23	1.386889
C21	C22	1.390242
C22	H42	1.082406
C22	C24	1.386207
C23	H43	1.082069
C23	C25	1.386423
C24	H44	1.081961
C24	C26	1.387036
C25	H45	1.081960
C25	C26	1.386598
C26	H46	1.081146

Total SCF energy

	Value	Units
Total Energy	-1958.42612146	Eh
Nuclear Repulsion	2625.35132407	Eh
Electronic Energy	-4583.77744552	Eh
One Electron Energy	-7903.86850005	Eh
Two Electron Energy	3320.09105453	Eh
Potential Energy	-3911.04604941	Eh
Kinetic Energy	1952.61992795	Eh
Virial Ratio	2.00297354
Dispersion correction	-0.026069867	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.59795	18.20487	-0.39308
y	-17.65910	16.66800	-0.99111
z	-0.23839	0.90099	0.66260
μ [Debye]			3.19078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42612146	Eh
Final Single Point Energy	-1958.45219132
Nuclear Repulsion	2625.35132407	Eh
Dispersion correction	-0.026069867	Eh

Report data

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