Permethrin_cis_CONF245_gas

Title:	Permethrin_cis_CONF245_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418145
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_CONF245_gas
Cl	-0.234191	2.011298	2.923535
Cl	0.287202	-0.803092	2.590633
O	0.507720	2.551135	-0.304544
O	-0.348506	1.718096	-2.202649
O	2.049232	-2.643042	-0.695428
C	-3.025609	1.715463	-0.648226
C	-2.296403	1.690959	0.670978
C	-1.796001	2.547282	-0.476844
C	-4.337349	2.465066	-0.673252
C	-3.029629	0.493875	-1.535970
C	-1.508950	0.519360	1.104608
C	-0.490554	2.208435	-1.115484
C	-0.605055	0.568563	2.074229
C	1.852389	2.283806	-0.712315
C	2.352410	0.978257	-0.160194
C	1.918536	-0.229051	-0.705202
C	3.269335	0.973274	0.880746
C	2.410974	-1.425019	-0.205013
C	3.771830	-0.229445	1.358750
C	3.348799	-1.429706	0.822223
C	0.878824	-2.754222	-1.396075
C	-0.330448	-2.809021	-0.716590
C	0.919442	-2.854777	-2.777173
C	-1.505968	-2.969311	-1.433301
C	-0.263911	-3.011639	-3.484781
C	-1.478071	-3.066221	-2.817819
H	-2.751668	2.249042	1.483433
H	-1.931994	3.617385	-0.345961
H	-5.158411	1.820074	-0.356167
H	-4.326391	3.333786	-0.013200
H	-4.560863	2.819129	-1.680922
H	-3.194079	0.780405	-2.574535
H	-2.107342	-0.080911	-1.513731
H	-3.844387	-0.169918	-1.239089
H	-1.661618	-0.435018	0.615667
H	1.931938	2.304337	-1.800191
H	2.442209	3.108475	-0.312635
H	1.215397	-0.224250	-1.528126
H	3.600478	1.908191	1.314779
H	4.493351	-0.230790	2.164881
H	3.730314	-2.372580	1.191307
H	-0.343273	-2.737401	0.363486
H	1.871411	-2.813759	-3.290260
H	-2.449524	-3.021653	-0.905459
H	-0.233412	-3.087362	-4.563560
H	-2.398591	-3.187408	-3.372625

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	1.714743
Cl2	C13	1.715877
O3	C14	1.430341
O3	C12	1.331021
O4	C12	1.201057
O5	C18	1.361963
O5	C21	1.368621
C6	C8	1.494400
C6	C9	1.511024
C6	C7	1.507528
C6	C10	1.510094
C7	C8	1.516966
C7	H27	1.085728
C7	C11	1.476740
C8	H28	1.086621
C8	C12	1.492270
C9	H31	1.091200
C9	H30	1.091083
C9	H29	1.091192
C10	H32	1.089844
C10	H34	1.092058
C10	H33	1.086962
C11	C13	1.326504
C11	H35	1.083147
C14	H37	1.089821
C14	H36	1.090974
C14	C15	1.503102
C15	C17	1.387203
C15	C16	1.393870
C16	H38	1.082419
C16	C18	1.386731
C17	C19	1.388352
C17	H39	1.082640
C18	C20	1.390953
C19	C20	1.381102
C19	H40	1.081869
C20	H41	1.082030
C21	C22	1.388179
C21	C23	1.385349
C22	H42	1.082524
C22	C24	1.386079
C23	H43	1.082213
C23	C25	1.387674
C24	C26	1.388186
C24	H44	1.082430
C25	H45	1.081863
C25	C26	1.386363
C26	H46	1.081597

Total SCF energy

	Value	Units
Total Energy	-1958.41663272	Eh
Nuclear Repulsion	2785.72123131	Eh
Electronic Energy	-4744.13786403	Eh
One Electron Energy	-8225.19716348	Eh
Two Electron Energy	3481.05929945	Eh
Potential Energy	-3911.05310833	Eh
Kinetic Energy	1952.63647561	Eh
Virial Ratio	2.00296018
Dispersion correction	-0.031679194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.65502	15.06789	-0.58713
y	0.92010	-0.50585	0.41424
z	-22.15163	22.04433	-0.10729
μ [Debye]			1.84667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.41663272	Eh
Final Single Point Energy	-1958.44831191
Nuclear Repulsion	2785.72123131	Eh
Dispersion correction	-0.031679194	Eh

Report data

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