Permethrin_cis_CONF59_gas

Title:	Permethrin_cis_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461073
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF59_gas
Cl	-1.658025	-0.465742	0.815327
Cl	-2.066189	-1.062404	-1.983108
O	0.945695	3.016959	0.724552
O	0.074292	2.731611	-1.315057
O	1.690145	-1.916403	1.563067
C	-2.553733	3.835619	-0.108043
C	-2.571899	2.366389	0.142915
C	-1.354093	3.190497	0.553005
C	-3.403960	4.684757	0.809159
C	-2.485595	4.384179	-1.512294
C	-2.480656	1.371145	-0.943527
C	-0.070976	2.958679	-0.144853
C	-2.121877	0.113185	-0.731949
C	2.239239	2.708094	0.217523
C	2.429973	1.239989	-0.047320
C	1.937649	0.295392	0.843434
C	3.138199	0.822655	-1.166242
C	2.161854	-1.054942	0.619822
C	3.371545	-0.527545	-1.373613
C	2.891729	-1.476073	-0.485604
C	1.264296	-3.165044	1.213898
C	0.459446	-3.392061	0.103782
C	1.616181	-4.211297	2.054445
C	0.013869	-4.678174	-0.157291
C	1.154631	-5.491041	1.786096
C	0.357349	-5.732246	0.677588
H	-3.162613	2.035505	0.992359
H	-1.251748	3.365249	1.617389
H	-3.452721	4.276412	1.819392
H	-3.006511	5.698363	0.879919
H	-4.425283	4.752393	0.430594
H	-3.493459	4.451177	-1.926474
H	-2.069954	5.392840	-1.501126
H	-1.877045	3.791112	-2.187958
H	-2.729766	1.658633	-1.956375
H	2.450998	3.287273	-0.684096
H	2.923738	3.042447	0.998581
H	1.372297	0.594784	1.716738
H	3.500058	1.550966	-1.880699
H	3.930720	-0.850380	-2.241799
H	3.081945	-2.527681	-0.655191
H	0.171685	-2.575363	-0.545000
H	2.241267	-4.015493	2.915814
H	-0.616970	-4.851667	-1.019111
H	1.427714	-6.303736	2.446405
H	0.001720	-6.732067	0.468480

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	1.715919
Cl2	C13	1.717705
O3	C14	1.423282
O3	C12	1.338985
O4	C12	1.200850
O5	C21	1.364687
O5	C18	1.361740
C6	C10	1.509133
C6	C8	1.514035
C6	C9	1.511681
C6	C7	1.490620
C7	H27	1.086270
C7	C11	1.476209
C7	C8	1.526558
C8	C12	1.478896
C8	H28	1.083479
C9	H31	1.091323
C9	H30	1.091041
C9	H29	1.090731
C10	H33	1.090999
C10	H34	1.085626
C10	H32	1.091707
C11	C13	1.325123
C11	H35	1.081927
C14	H37	1.091046
C14	H36	1.092340
C14	C15	1.503946
C15	C17	1.388430
C15	C16	1.388556
C16	H38	1.082552
C16	C18	1.386965
C17	H39	1.082510
C17	C19	1.385819
C18	C20	1.389977
C19	H40	1.081964
C19	C20	1.385095
C20	H41	1.082045
C21	C23	1.387439
C21	C22	1.389848
C22	H42	1.081998
C22	C24	1.385924
C23	H43	1.082141
C23	C25	1.386645
C24	H44	1.082031
C24	C26	1.387829
C25	H45	1.082153
C25	C26	1.386589
C26	H46	1.081592

Total SCF energy

	Value	Units
Total Energy	-1958.42267620	Eh
Nuclear Repulsion	2673.93146209	Eh
Electronic Energy	-4632.35413829	Eh
One Electron Energy	-8001.77441435	Eh
Two Electron Energy	3369.42027605	Eh
Potential Energy	-3911.04961550	Eh
Kinetic Energy	1952.62693930	Eh
Virial Ratio	2.00296817
Dispersion correction	-0.026735395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.25773	-1.51467	-0.25695
y	17.06663	-16.36451	0.70212
z	1.20318	-1.03648	0.16670
μ [Debye]			1.94706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.4226762	Eh
Final Single Point Energy	-1958.4494116
Nuclear Repulsion	2673.93146209	Eh
Dispersion correction	-0.026735395	Eh

Report data

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