Permethrin_cis_CONF46_gas

Title:	Permethrin_cis_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418117
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_CONF46_gas
Cl	-0.022052	0.787122	2.149040
Cl	-2.077519	-1.237281	2.050142
O	0.930389	2.799398	-0.918137
O	-0.587224	1.173046	-1.171589
O	2.679116	-2.656835	-0.075759
C	-2.625207	3.372345	-0.295474
C	-2.204206	2.692680	0.965285
C	-1.148993	3.193575	-0.003593
C	-3.143759	4.787188	-0.187104
C	-3.298261	2.574868	-1.385586
C	-2.485951	1.260330	1.198792
C	-0.281320	2.257052	-0.754458
C	-1.637249	0.396178	1.734610
C	1.936565	1.982824	-1.517056
C	2.469259	0.971605	-0.542874
C	2.295510	-0.382284	-0.780828
C	3.126110	1.394012	0.609105
C	2.777481	-1.315047	0.130431
C	3.603074	0.458630	1.511488
C	3.427769	-0.897471	1.281623
C	1.571026	-3.180119	-0.679537
C	1.765799	-4.227221	-1.568384
C	0.290142	-2.732399	-0.384606
C	0.668428	-4.829948	-2.164150
C	-0.796481	-3.337967	-0.994307
C	-0.615653	-4.386135	-1.885211
H	-2.264229	3.293171	1.870088
H	-0.632839	4.089787	0.319462
H	-4.217346	4.789252	0.009299
H	-2.659939	5.341467	0.618124
H	-2.975223	5.335284	-1.115375
H	-4.376211	2.555690	-1.212323
H	-3.133384	3.043840	-2.356781
H	-2.946506	1.549265	-1.452855
H	-3.478303	0.895560	0.960951
H	1.558146	1.497769	-2.418734
H	2.717128	2.684433	-1.811910
H	1.769379	-0.705904	-1.669980
H	3.262979	2.450987	0.800668
H	4.114616	0.783630	2.407865
H	3.794199	-1.633593	1.984717
H	2.771044	-4.564878	-1.784012
H	0.138105	-1.920201	0.313266
H	0.822243	-5.646752	-2.857047
H	-1.791618	-2.983141	-0.761492
H	-1.469012	-4.854110	-2.357016

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	1.712732
Cl2	C13	1.720926
O3	C14	1.427546
O3	C12	1.337598
O4	C12	1.201101
O5	C18	1.361097
O5	C21	1.366103
C6	C8	1.515375
C6	C9	1.510768
C6	C10	1.509078
C6	C7	1.492883
C7	C8	1.517595
C7	H27	1.087594
C7	C11	1.478355
C8	H28	1.083501
C8	C12	1.481125
C9	H31	1.091101
C9	H30	1.090733
C9	H29	1.091406
C10	H32	1.091954
C10	H33	1.091027
C10	H34	1.086332
C11	H35	1.083692
C11	C13	1.324445
C14	C15	1.501785
C14	H37	1.090171
C14	H36	1.091560
C15	C17	1.391739
C15	C16	1.385578
C16	H38	1.082652
C16	C18	1.390229
C17	C19	1.384460
C17	H39	1.082878
C18	C20	1.386538
C19	H40	1.082031
C19	C20	1.386571
C20	H41	1.081891
C21	C23	1.388561
C21	C22	1.387230
C22	H42	1.082139
C22	C24	1.386521
C23	H43	1.081576
C23	C25	1.385351
C24	H44	1.082097
C24	C26	1.386954
C25	H45	1.081851
C25	C26	1.387467
C26	H46	1.081583

Total SCF energy

	Value	Units
Total Energy	-1958.42159254	Eh
Nuclear Repulsion	2720.88212942	Eh
Electronic Energy	-4679.30372197	Eh
One Electron Energy	-8095.77875819	Eh
Two Electron Energy	3416.47503622	Eh
Potential Energy	-3911.06267878	Eh
Kinetic Energy	1952.64108624	Eh
Virial Ratio	2.00296035
Dispersion correction	-0.028117446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.94749	6.46295	-0.48453
y	14.73554	-13.47877	1.25677
z	-16.97459	16.79559	-0.17900
μ [Debye]			3.45375

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42159254	Eh
Final Single Point Energy	-1958.44970999
Nuclear Repulsion	2720.88212942	Eh
Dispersion correction	-0.028117446	Eh

Report data

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