Permethrin_cis_CONF120_gas

Title:	Permethrin_cis_CONF120_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418200
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF120_gas
Cl	-4.320628	3.415102	-1.257031
Cl	-4.108328	3.899823	1.579889
O	0.809338	1.236166	-1.395073
O	-0.178250	1.617229	0.581389
O	2.991738	-2.391135	1.566683
C	-2.154480	-0.556558	-0.443455
C	-2.792574	0.776248	-0.672090
C	-1.376399	0.522723	-1.173597
C	-2.638395	-1.694818	-1.311268
C	-1.753460	-1.011556	0.938355
C	-3.077156	1.720172	0.421178
C	-0.220445	1.189986	-0.542515
C	-3.747366	2.854148	0.265634
C	2.063164	1.725605	-0.921474
C	2.975346	0.589155	-0.548140
C	2.558425	-0.380033	0.356482
C	4.248306	0.498553	-1.098702
C	3.397487	-1.434734	0.677394
C	5.094708	-0.541473	-0.744050
C	4.671054	-1.523353	0.137121
C	1.877221	-3.120181	1.276736
C	1.486642	-3.412153	-0.025583
C	1.148646	-3.611815	2.352653
C	0.366920	-4.202716	-0.238854
C	0.033815	-4.401645	2.122616
C	-0.366116	-4.700292	0.827897
H	-3.515864	0.810694	-1.479690
H	-1.277397	0.383213	-2.243553
H	-3.515737	-2.167720	-0.866811
H	-2.913942	-1.361544	-2.312542
H	-1.864096	-2.456835	-1.411527
H	-0.959583	-1.757606	0.873518
H	-1.401578	-0.213757	1.585643
H	-2.605128	-1.488442	1.426284
H	-2.747983	1.484112	1.423016
H	2.492529	2.297819	-1.743987
H	1.917065	2.401819	-0.077552
H	1.587587	-0.318381	0.831375
H	4.582493	1.243808	-1.809956
H	6.085106	-0.600631	-1.175258
H	5.314983	-2.350176	0.405795
H	2.051207	-3.037043	-0.869095
H	1.462757	-3.375036	3.360637
H	0.073393	-4.435554	-1.254382
H	-0.529302	-4.780908	2.965071
H	-1.237727	-5.315896	0.652501

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	1.720990
Cl2	C13	1.717846
O3	C14	1.426859
O3	C12	1.337700
O4	C12	1.203111
O5	C21	1.362984
O5	C18	1.367542
C6	C9	1.510930
C6	C10	1.509052
C6	C7	1.495262
C6	C8	1.517684
C7	C8	1.523593
C7	H27	1.084690
C7	C11	1.472146
C8	C12	1.476392
C8	H28	1.083545
C9	H31	1.090991
C9	H30	1.090664
C9	H29	1.091287
C10	H33	1.085949
C10	H32	1.091346
C10	H34	1.091253
C11	H35	1.080629
C11	C13	1.326377
C14	H36	1.090097
C14	H37	1.091245
C14	C15	1.504318
C15	C16	1.389780
C15	C17	1.389876
C16	H38	1.082521
C16	C18	1.385425
C17	C19	1.387021
C17	H39	1.083037
C18	C20	1.386262
C19	H40	1.081817
C19	C20	1.385653
C20	H41	1.081881
C21	C23	1.389289
C21	C22	1.390624
C22	H42	1.082106
C22	C24	1.387174
C23	C25	1.385495
C23	H43	1.082017
C24	H44	1.082436
C24	C26	1.386680
C25	C26	1.387599
C25	H45	1.081976
C26	H46	1.081405

Total SCF energy

	Value	Units
Total Energy	-1958.42397323	Eh
Nuclear Repulsion	2580.69898916	Eh
Electronic Energy	-4539.12296239	Eh
One Electron Energy	-7814.52733196	Eh
Two Electron Energy	3275.40436957	Eh
Potential Energy	-3911.04127195	Eh
Kinetic Energy	1952.61729872	Eh
Virial Ratio	2.00297379
Dispersion correction	-0.026163157	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.14325	-17.64845	0.49480
y	-33.00016	31.97846	-1.02171
z	-3.75271	2.94749	-0.80522
μ [Debye]			3.53766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42397323	Eh
Final Single Point Energy	-1958.45013639
Nuclear Repulsion	2580.69898916	Eh
Dispersion correction	-0.026163157	Eh

Report data

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