Permethrin_trans_CONF98_gas

Title:	Permethrin_trans_CONF98_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417906
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF98_gas
Cl	2.013774	0.416059	2.492728
Cl	4.056271	-1.443068	3.323221
O	-1.367872	-1.818184	-0.325580
O	-1.315358	-3.981483	-0.880799
O	-2.227413	3.095282	-1.018984
C	1.625082	-2.014504	-1.239382
C	1.426944	-1.691583	0.217786
C	0.726875	-2.887176	-0.391326
C	2.918210	-2.641498	-1.703743
C	1.048863	-1.055453	-2.253170
C	2.482546	-1.911285	1.213300
C	-0.746721	-2.972215	-0.564117
C	2.802727	-1.086124	2.202148
C	-2.776519	-1.760315	-0.540948
C	-3.216288	-0.353983	-0.257340
C	-2.507009	0.712352	-0.798879
C	-4.331522	-0.105877	0.529501
C	-2.889744	2.015207	-0.521811
C	-4.731610	1.201883	0.769878
C	-4.011847	2.266818	0.259164
C	-0.892833	3.007210	-1.302752
C	-0.465985	3.481796	-2.533498
C	0.023285	2.511177	-0.381473
C	0.886448	3.466196	-2.842084
C	1.370203	2.489614	-0.707014
C	1.808144	2.966724	-1.934852
H	0.793175	-0.832932	0.403388
H	1.144690	-3.861491	-0.161398
H	3.307337	-3.389365	-1.013761
H	2.770281	-3.137740	-2.663915
H	3.688669	-1.880266	-1.836495
H	1.794423	-0.305092	-2.519466
H	0.762058	-1.580397	-3.166208
H	0.180824	-0.517339	-1.882438
H	3.058511	-2.826675	1.152404
H	-3.004624	-2.044686	-1.572421
H	-3.291367	-2.469388	0.111386
H	-1.647732	0.527170	-1.429420
H	-4.885131	-0.929139	0.962906
H	-5.602187	1.393833	1.382619
H	-4.305596	3.288151	0.461759
H	-1.192175	3.866375	-3.237393
H	-0.308821	2.144161	0.581499
H	1.217096	3.843396	-3.800778
H	2.080591	2.101232	0.010578
H	2.862028	2.955308	-2.178050

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	1.721464
Cl2	C13	1.719182
O3	C14	1.426190
O3	C12	1.332110
O4	C12	1.200940
O5	C18	1.361038
O5	C21	1.367254
C6	C8	1.512459
C6	C9	1.510276
C6	C7	1.505615
C6	C10	1.509826
C7	C8	1.513459
C7	C11	1.467519
C7	H27	1.083233
C8	H28	1.084770
C8	C12	1.486127
C9	H29	1.089404
C9	H30	1.090903
C9	H31	1.091194
C10	H32	1.090786
C10	H33	1.091541
C10	H34	1.086508
C11	C13	1.327112
C11	H35	1.083228
C14	H37	1.092425
C14	C15	1.500533
C14	H36	1.094000
C15	C16	1.390472
C15	C17	1.387235
C16	C18	1.385887
C16	H38	1.081772
C17	H39	1.082628
C17	C19	1.388556
C18	C20	1.390088
C19	H40	1.081758
C19	C20	1.383103
C20	H41	1.081875
C21	C23	1.390711
C21	C22	1.386422
C22	H42	1.081999
C22	C24	1.387279
C23	H43	1.082733
C23	C25	1.385868
C24	C26	1.386386
C24	H44	1.081990
C25	C26	1.388169
C25	H45	1.081864
C26	H46	1.081641

Total SCF energy

	Value	Units
Total Energy	-1958.42371167	Eh
Nuclear Repulsion	2616.67433423	Eh
Electronic Energy	-4575.09804590	Eh
One Electron Energy	-7885.84419628	Eh
Two Electron Energy	3310.74615038	Eh
Potential Energy	-3911.03462915	Eh
Kinetic Energy	1952.61091748	Eh
Virial Ratio	2.00297693
Dispersion correction	-0.026587658	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.69089	9.94613	0.25524
y	-1.44632	1.73388	0.28756
z	-26.83015	26.29566	-0.53449
μ [Debye]			1.67357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42371167	Eh
Final Single Point Energy	-1958.45029933
Nuclear Repulsion	2616.67433423	Eh
Dispersion correction	-0.026587658	Eh

Report data

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