Permethrin_trans_CONF5_gas

Title:	Permethrin_trans_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417949
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF5_gas
Cl	3.670163	-0.110833	-1.895450
Cl	4.647529	0.571689	0.734841
O	-2.030001	-2.191437	0.806637
O	-1.423011	-1.854509	-1.321941
O	-2.567388	2.826026	0.843144
C	1.270515	-3.112580	-0.322530
C	1.399146	-1.617619	-0.391697
C	0.241794	-2.231591	0.358104
C	2.194526	-3.880072	0.592577
C	0.941772	-3.859437	-1.591776
C	2.446346	-0.904312	0.358258
C	-1.129572	-2.066474	-0.177423
C	3.455947	-0.246978	-0.195661
C	-3.395886	-2.005189	0.465529
C	-3.749348	-0.569634	0.182850
C	-2.979729	0.469548	0.680779
C	-4.887400	-0.283122	-0.563063
C	-3.320330	1.784164	0.389900
C	-5.246349	1.032294	-0.805223
C	-4.458961	2.075850	-0.343557
C	-1.208006	2.770779	0.720478
C	-0.461724	3.401049	1.705823
C	-0.576969	2.157486	-0.356903
C	0.921470	3.419804	1.610531
C	0.806840	2.179397	-0.433589
C	1.563552	2.806274	0.545700
H	1.135447	-1.186481	-1.351700
H	0.301040	-2.212832	1.441091
H	3.161804	-4.036704	0.112566
H	2.377492	-3.372270	1.539022
H	1.773186	-4.859786	0.822386
H	0.412591	-4.787824	-1.368939
H	0.331091	-3.281899	-2.280326
H	1.867275	-4.123700	-2.105785
H	2.405238	-0.909666	1.440534
H	-3.670310	-2.631405	-0.387078
H	-3.947135	-2.366253	1.335378
H	-2.099232	0.269136	1.278081
H	-5.489013	-1.088851	-0.965661
H	-6.133091	1.250129	-1.385464
H	-4.713916	3.105742	-0.554676
H	-0.968120	3.874554	2.536688
H	-1.152447	1.665082	-1.130233
H	1.499461	3.912774	2.381184
H	1.295987	1.706406	-1.275055
H	2.642628	2.815209	0.478208

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	1.718635
Cl2	C13	1.719278
O3	C14	1.420100
O3	C12	1.339687
O4	C12	1.200399
O5	C21	1.366023
O5	C18	1.363022
C6	C7	1.502078
C6	C9	1.510053
C6	C10	1.508924
C6	C8	1.515807
C7	H27	1.084907
C7	C11	1.472368
C7	C8	1.509512
C8	H28	1.084769
C8	C12	1.481451
C9	H30	1.089540
C9	H29	1.091133
C9	H31	1.090953
C10	H34	1.091144
C10	H33	1.086546
C10	H32	1.091600
C11	H35	1.083070
C11	C13	1.325975
C14	C15	1.505211
C14	H37	1.091274
C14	H36	1.092883
C15	C16	1.385693
C15	C17	1.390553
C16	C18	1.388825
C16	H38	1.082686
C17	H39	1.083154
C17	C19	1.384848
C18	C20	1.385468
C19	C20	1.386407
C19	H40	1.081870
C20	H41	1.081781
C21	C22	1.387473
C21	C23	1.391074
C22	H42	1.082119
C22	C24	1.386599
C23	H43	1.082440
C23	C25	1.386105
C24	C26	1.386562
C24	H44	1.082127
C25	H45	1.082151
C25	C26	1.387298
C26	H46	1.081222

Total SCF energy

	Value	Units
Total Energy	-1958.42566602	Eh
Nuclear Repulsion	2640.97679556	Eh
Electronic Energy	-4599.40246159	Eh
One Electron Energy	-7935.08774734	Eh
Two Electron Energy	3335.68528575	Eh
Potential Energy	-3911.04741276	Eh
Kinetic Energy	1952.62174673	Eh
Virial Ratio	2.00297237
Dispersion correction	-0.027194367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.47403	19.21522	-0.25881
y	-15.73690	14.73202	-1.00489
z	2.34209	-1.81062	0.53146
μ [Debye]			2.96339

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42566602	Eh
Final Single Point Energy	-1958.45286039
Nuclear Repulsion	2640.97679556	Eh
Dispersion correction	-0.027194367	Eh

Report data

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