Permethrin_cis_CONF291_gas

Title:	Permethrin_cis_CONF291_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411318
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_CONF291_gas
Cl	-5.418271	0.580131	0.325501
Cl	-5.120148	0.809988	-2.532379
O	1.003569	1.368476	-0.085559
O	-0.357782	2.158095	-1.667065
O	3.994391	-2.502015	1.568803
C	-1.975925	3.258712	0.781543
C	-2.599354	1.932856	0.457253
C	-1.088465	2.042708	0.621316
C	-2.145919	3.754162	2.198698
C	-1.977518	4.374655	-0.232938
C	-3.234879	1.660620	-0.838818
C	-0.151922	1.878781	-0.513670
C	-4.426204	1.094093	-0.984778
C	2.018670	1.148210	-1.065772
C	3.186110	0.493481	-0.389885
C	3.013883	-0.717005	0.274149
C	4.444597	1.075767	-0.443277
C	4.101663	-1.338591	0.869873
C	5.526244	0.449214	0.159781
C	5.363200	-0.757716	0.814148
C	3.116775	-3.469710	1.172834
C	2.404535	-4.126171	2.165384
C	2.974743	-3.840056	-0.159085
C	1.545823	-5.158989	1.821861
C	2.104425	-4.867094	-0.489046
C	1.386846	-5.530597	0.495483
H	-3.074991	1.437474	1.295667
H	-0.708827	1.627152	1.547216
H	-3.081684	4.306204	2.300268
H	-2.164690	2.936724	2.920281
H	-1.330483	4.424207	2.476186
H	-1.190028	5.092974	-0.001708
H	-1.828237	4.045067	-1.256112
H	-2.929814	4.903994	-0.187065
H	-2.712191	1.934581	-1.744662
H	1.627890	0.514707	-1.866593
H	2.316458	2.096208	-1.520187
H	2.031103	-1.169463	0.327599
H	4.582188	2.021107	-0.952637
H	6.506209	0.905425	0.117870
H	6.200418	-1.255123	1.285484
H	2.531182	-3.828140	3.197715
H	3.539796	-3.335605	-0.932185
H	0.993100	-5.670513	2.598524
H	1.993808	-5.154295	-1.526259
H	0.712114	-6.333061	0.230565

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	1.721971
Cl2	C13	1.719693
O3	C12	1.333735
O3	C14	1.428203
O4	C12	1.204456
O5	C21	1.365077
O5	C18	1.361457
C6	C8	1.513910
C6	C9	1.510860
C6	C10	1.508146
C6	C7	1.500574
C7	H27	1.083777
C7	C11	1.468947
C7	C8	1.523735
C8	H28	1.083560
C8	C12	1.480601
C9	H31	1.091282
C9	H29	1.091203
C9	H30	1.090522
C10	H33	1.085264
C10	H34	1.090492
C10	H32	1.090683
C11	H35	1.081116
C11	C13	1.327220
C14	C15	1.499470
C14	H37	1.092644
C14	H36	1.093320
C15	C16	1.391359
C15	C17	1.387695
C16	H38	1.083251
C16	C18	1.387271
C17	H39	1.082611
C17	C19	1.387879
C18	C20	1.389963
C19	H40	1.081765
C19	C20	1.382555
C20	H41	1.081899
C21	C22	1.386861
C21	C23	1.389726
C22	H42	1.081928
C22	C24	1.386401
C23	H43	1.082331
C23	C25	1.386050
C24	C26	1.386595
C24	H44	1.081834
C25	C26	1.387247
C25	H45	1.081911
C26	H46	1.081385

Total SCF energy

	Value	Units
Total Energy	-1958.42576032	Eh
Nuclear Repulsion	2428.08924388	Eh
Electronic Energy	-4386.51500420	Eh
One Electron Energy	-7509.23549871	Eh
Two Electron Energy	3122.72049451	Eh
Potential Energy	-3911.03832138	Eh
Kinetic Energy	1952.61256106	Eh
Virial Ratio	2.00297714
Dispersion correction	-0.020819021	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.44059	-26.68407	0.75651
y	7.24847	-7.03020	0.21827
z	10.43214	-9.85143	0.58071
μ [Debye]			2.48677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42576032	Eh
Final Single Point Energy	-1958.44657934
Nuclear Repulsion	2428.08924388	Eh
Dispersion correction	-0.020819021	Eh

Report data

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