Permethrin_trans_CONF142_gas

Title:	Permethrin_trans_CONF142_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418028
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_CONF142_gas
Cl	2.059382	-5.728493	-1.699510
Cl	4.609643	-4.870840	-2.739191
O	-0.563466	-0.261327	-1.687995
O	-1.022308	-2.092973	-0.481567
O	-2.351247	4.322938	0.424914
C	1.942026	-1.695290	0.456351
C	1.862036	-2.795770	-0.560526
C	1.246637	-1.442913	-0.864861
C	3.239368	-0.950890	0.669854
C	1.146564	-1.856153	1.729663
C	3.027479	-3.240857	-1.333229
C	-0.226801	-1.333350	-0.968105
C	3.198801	-4.452698	-1.847457
C	-1.955630	0.047178	-1.810097
C	-2.434006	0.856102	-0.638359
C	-2.167735	2.219882	-0.596084
C	-3.110649	0.257026	0.417548
C	-2.588573	2.982044	0.482715
C	-3.525408	1.026195	1.494237
C	-3.273170	2.387685	1.536552
C	-2.069049	5.013386	1.568363
C	-2.698894	6.235101	1.752718
C	-1.145732	4.549159	2.497317
C	-2.399911	6.997099	2.872017
C	-0.862895	5.316855	3.615892
C	-1.486910	6.540707	3.810323
H	1.134364	-3.566261	-0.332658
H	1.790384	-0.806009	-1.553238
H	3.777279	-0.744609	-0.254957
H	3.043186	0.011185	1.144982
H	3.905404	-1.515197	1.324661
H	1.763029	-2.346940	2.484525
H	0.849450	-0.883446	2.125583
H	0.247174	-2.450794	1.595731
H	3.823208	-2.529367	-1.515297
H	-2.032504	0.622608	-2.732273
H	-2.544022	-0.863711	-1.926031
H	-1.638101	2.703487	-1.408366
H	-3.306786	-0.806218	0.398896
H	-4.059990	0.562079	2.312437
H	-3.614153	2.979433	2.376090
H	-3.413405	6.582326	1.018119
H	-0.648885	3.599176	2.347122
H	-2.891944	7.950394	3.012682
H	-0.142200	4.955900	4.337770
H	-1.259387	7.135954	4.684115

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	1.716921
Cl2	C13	1.720613
O3	C12	1.334473
O3	C14	1.431155
O4	C12	1.202738
O5	C18	1.362960
O5	C21	1.365222
C6	C7	1.500498
C6	C10	1.509954
C6	C9	1.510897
C6	C8	1.514220
C7	H27	1.084014
C7	C11	1.467457
C7	C8	1.517089
C8	H28	1.084053
C8	C12	1.481109
C9	H31	1.091246
C9	H30	1.090790
C9	H29	1.089576
C10	H32	1.091200
C10	H34	1.086480
C10	H33	1.091416
C11	C13	1.327532
C11	H35	1.082844
C14	H36	1.089696
C14	C15	1.502056
C14	H37	1.090580
C15	C16	1.390174
C15	C17	1.389848
C16	H38	1.083600
C16	C18	1.386291
C17	H39	1.081344
C17	C19	1.386689
C18	C20	1.390147
C19	H40	1.081958
C19	C20	1.385305
C20	H41	1.082247
C21	C22	1.386823
C21	C23	1.389596
C22	H42	1.082001
C22	C24	1.386673
C23	C25	1.385844
C23	H43	1.082536
C24	C26	1.386464
C24	H44	1.081968
C25	H45	1.082034
C25	C26	1.387448
C26	H46	1.081480

Total SCF energy

	Value	Units
Total Energy	-1958.42692814	Eh
Nuclear Repulsion	2409.78841058	Eh
Electronic Energy	-4368.21533873	Eh
One Electron Energy	-7472.65600767	Eh
Two Electron Energy	3104.44066895	Eh
Potential Energy	-3911.04576517	Eh
Kinetic Energy	1952.61883703	Eh
Virial Ratio	2.00297451
Dispersion correction	-0.021461934	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.76640	13.84526	0.07886
y	33.70897	-32.61661	1.09236
z	23.92710	-23.25542	0.67168
μ [Debye]			3.26562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42692814	Eh
Final Single Point Energy	-1958.44839008
Nuclear Repulsion	2409.78841058	Eh
Dispersion correction	-0.021461934	Eh

Report data

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