Permethrin_trans_CONF152_gas

Title:	Permethrin_trans_CONF152_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411206
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_CONF152_gas
Cl	2.214156	-5.892979	-2.390966
Cl	5.011942	-5.192839	-2.284220
O	0.492439	0.188295	-1.256936
O	-0.713176	-1.696058	-1.377394
O	-1.475358	3.955535	2.006489
C	1.462930	-2.749985	0.601229
C	1.769862	-3.225689	-0.789786
C	1.524296	-1.752858	-0.536628
C	2.576283	-2.666581	1.618492
C	0.141616	-3.150520	1.211558
C	3.115076	-3.664476	-1.182720
C	0.305715	-1.122471	-1.094630
C	3.400025	-4.769970	-1.859526
C	-0.615862	0.969948	-1.712816
C	-1.487180	1.390525	-0.563968
C	-1.131637	2.501339	0.193605
C	-2.634218	0.678237	-0.235150
C	-1.908675	2.890596	1.272594
C	-3.407655	1.075286	0.846010
C	-3.052447	2.175767	1.608696
C	-2.349626	4.929395	2.388812
C	-2.085345	5.572073	3.590949
C	-3.429499	5.319980	1.606049
C	-2.904484	6.608570	4.008281
C	-4.246154	6.352214	2.042364
C	-3.991111	7.001638	3.240617
H	0.949810	-3.737042	-1.280976
H	2.396679	-1.108637	-0.534964
H	3.509810	-2.287466	1.204400
H	2.290928	-2.002728	2.435546
H	2.778975	-3.650820	2.043713
H	-0.196604	-2.397839	1.926008
H	-0.644581	-3.288088	0.474586
H	0.262405	-4.090274	1.752801
H	3.956604	-3.040990	-0.906983
H	-0.164675	1.838857	-2.191373
H	-1.189419	0.425587	-2.464063
H	-0.243967	3.073226	-0.049480
H	-2.914725	-0.190108	-0.815297
H	-4.296895	0.516007	1.104852
H	-3.657956	2.474970	2.454648
H	-1.238078	5.259142	4.186874
H	-3.632509	4.830908	0.662253
H	-2.692535	7.108007	4.944485
H	-5.085449	6.654792	1.430116
H	-4.631748	7.807183	3.572384

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	1.717517
Cl2	C13	1.719727
O3	C12	1.333910
O3	C14	1.430783
O4	C12	1.202953
O5	C21	1.363422
O5	C18	1.363987
C6	C9	1.510409
C6	C7	1.501807
C6	C10	1.509570
C6	C8	1.514182
C7	C11	1.468513
C7	H27	1.084082
C7	C8	1.514471
C8	H28	1.084470
C8	C12	1.481112
C9	H30	1.090736
C9	H29	1.089345
C9	H31	1.091157
C10	H33	1.086351
C10	H34	1.091179
C10	H32	1.091495
C11	H35	1.083021
C11	C13	1.327170
C14	H36	1.089766
C14	C15	1.501976
C14	H37	1.090719
C15	C16	1.390768
C15	C17	1.389666
C16	C18	1.385470
C16	H38	1.083560
C17	H39	1.081331
C17	C19	1.387357
C18	C20	1.390021
C19	C20	1.385251
C19	H40	1.081915
C20	H41	1.082496
C21	C23	1.389748
C21	C22	1.388529
C22	H42	1.082088
C22	C24	1.385453
C23	H43	1.082199
C23	C25	1.386652
C24	C26	1.387288
C24	H44	1.082053
C25	C26	1.386582
C25	H45	1.082043
C26	H46	1.081382

Total SCF energy

	Value	Units
Total Energy	-1958.42712538	Eh
Nuclear Repulsion	2380.82899299	Eh
Electronic Energy	-4339.25611837	Eh
One Electron Energy	-7414.76204060	Eh
Two Electron Energy	3075.50592222	Eh
Potential Energy	-3911.04675724	Eh
Kinetic Energy	1952.61963186	Eh
Virial Ratio	2.00297421
Dispersion correction	-0.021334505	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.73542	22.43939	-0.29603
y	30.16661	-29.25924	0.90737
z	23.35261	-22.69542	0.65719
μ [Debye]			2.94546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42712538	Eh
Final Single Point Energy	-1958.44845988
Nuclear Repulsion	2380.82899299	Eh
Dispersion correction	-0.021334505	Eh

Report data

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