Permethrin_cis_CONF209_gas

Title:	Permethrin_cis_CONF209_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461027
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_CONF209_gas
Cl	-5.036830	4.189968	-1.394675
Cl	-3.158874	5.916979	-0.051664
O	0.295608	0.594505	-1.696826
O	0.007333	2.014773	0.005391
O	3.260094	-3.632704	-0.428550
C	-2.832928	0.736714	0.173974
C	-2.995899	1.911570	-0.744276
C	-1.877086	0.903836	-0.986747
C	-3.841679	-0.377325	0.019888
C	-2.386131	0.930126	1.601890
C	-2.728245	3.292497	-0.321840
C	-0.449167	1.250922	-0.806384
C	-3.536855	4.317987	-0.558748
C	1.713080	0.781861	-1.648161
C	2.355709	-0.130581	-0.643041
C	2.504240	-1.479160	-0.943717
C	2.789910	0.349827	0.586250
C	3.098530	-2.339290	-0.032450
C	3.386565	-0.515519	1.490402
C	3.550406	-1.858599	1.191582
C	3.280046	-4.637079	0.496084
C	2.292437	-4.758440	1.466219
C	4.294156	-5.578193	0.402140
C	2.333582	-5.827483	2.347014
C	4.317826	-6.648507	1.283637
C	3.343293	-6.775664	2.261716
H	-3.803394	1.819116	-1.461312
H	-2.050191	0.239381	-1.825010
H	-4.165962	-0.498252	-1.014325
H	-3.421279	-1.328902	0.349665
H	-4.728482	-0.175841	0.622977
H	-1.664671	1.729363	1.737070
H	-3.254224	1.152691	2.224290
H	-1.933550	0.012815	1.981559
H	-1.813687	3.507688	0.212983
H	2.055533	0.544260	-2.655082
H	1.957382	1.824949	-1.443144
H	2.168110	-1.872050	-1.895993
H	2.656975	1.393763	0.835565
H	3.736710	-0.140871	2.443058
H	4.031255	-2.518276	1.901882
H	1.497120	-4.026828	1.530841
H	5.053138	-5.470308	-0.361489
H	1.563696	-5.922513	3.101269
H	5.108677	-7.382823	1.206670
H	3.366574	-7.609593	2.949873

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	1.721943
Cl2	C13	1.719529
O3	C14	1.430628
O3	C12	1.333589
O4	C12	1.204508
O5	C18	1.362321
O5	C21	1.365326
C6	C10	1.508635
C6	C9	1.510763
C6	C8	1.512890
C6	C7	1.500010
C7	C11	1.468690
C7	H27	1.083853
C7	C8	1.525143
C8	H28	1.083582
C8	C12	1.480524
C9	H29	1.090587
C9	H31	1.091207
C9	H30	1.091324
C10	H33	1.091101
C10	H32	1.085153
C10	H34	1.091072
C11	H35	1.081092
C11	C13	1.327255
C14	H37	1.090756
C14	H36	1.089779
C14	C15	1.501928
C15	C17	1.389417
C15	C16	1.389652
C16	C18	1.386871
C16	H38	1.083594
C17	H39	1.081495
C17	C19	1.386475
C18	C20	1.390507
C19	C20	1.385641
C19	H40	1.081904
C20	H41	1.082089
C21	C23	1.386701
C21	C22	1.389699
C22	C24	1.385765
C22	H42	1.082572
C23	C25	1.386784
C23	H43	1.082045
C24	C26	1.387746
C24	H44	1.081968
C25	C26	1.386550
C25	H45	1.081938
C26	H46	1.081453

Total SCF energy

	Value	Units
Total Energy	-1958.42593857	Eh
Nuclear Repulsion	2415.35950700	Eh
Electronic Energy	-4373.78544557	Eh
One Electron Energy	-7483.91968896	Eh
Two Electron Energy	3110.13424339	Eh
Potential Energy	-3911.04142180	Eh
Kinetic Energy	1952.61548323	Eh
Virial Ratio	2.00297573
Dispersion correction	-0.021475975	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.16794	-16.87388	0.29406
y	-36.74699	35.46891	-1.27808
z	11.49857	-11.26260	0.23597
μ [Debye]			3.38704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42593857	Eh
Final Single Point Energy	-1958.44741454
Nuclear Repulsion	2415.359507	Eh
Dispersion correction	-0.021475975	Eh

Report data

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