Permethrin_trans_CONF71_gas

Title:	Permethrin_trans_CONF71_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461255
Program:	Orca 5.0.3 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF71_gas
Cl	3.183162	0.115277	-1.381522
Cl	4.395779	0.660113	1.179001
O	-1.449319	-1.982943	-0.576022
O	-2.113177	-2.518428	1.490427
O	-2.378588	3.061398	-0.096652
C	1.204479	-3.318802	0.321425
C	1.310126	-1.821438	0.216978
C	0.206432	-2.441872	1.044179
C	2.182770	-4.069163	1.194022
C	0.818873	-4.091111	-0.916960
C	2.373498	-1.066384	0.894293
C	-1.232744	-2.325584	0.698875
C	3.205292	-0.220615	0.299607
C	-2.804257	-1.757729	-0.958348
C	-3.339953	-0.463520	-0.412789
C	-2.570696	0.691531	-0.502230
C	-4.607972	-0.408167	0.145859
C	-3.071845	1.892746	-0.020858
C	-5.110539	0.802998	0.598923
C	-4.347945	1.954950	0.526180
C	-1.011063	3.037660	-0.072032
C	-0.329980	3.684304	-1.091044
C	-0.319044	2.430343	0.968576
C	1.056667	3.727209	-1.064877
C	1.065864	2.474222	0.978836
C	1.758971	3.119747	-0.035779
H	1.000879	-1.412643	-0.737364
H	0.340869	-2.412859	2.120189
H	3.120068	-4.236903	0.661181
H	2.420161	-3.545408	2.119248
H	1.774905	-5.043141	1.467970
H	1.718651	-4.373104	-1.465902
H	0.293766	-5.010474	-0.651357
H	0.185163	-3.525056	-1.594406
H	2.494136	-1.193055	1.963500
H	-2.778205	-1.731731	-2.048555
H	-3.437469	-2.594407	-0.656225
H	-1.581138	0.653129	-0.941059
H	-5.198280	-1.310450	0.240008
H	-6.099793	0.846327	1.034796
H	-4.727181	2.899943	0.891840
H	-0.887005	4.152600	-1.891860
H	-0.858374	1.931742	1.763893
H	1.588695	4.232639	-1.859915
H	1.608288	2.005557	1.788942
H	2.839837	3.146822	-0.021202

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	1.714499
Cl2	C13	1.722288
O3	C12	1.337785
O3	C14	1.425746
O4	C12	1.199544
O5	C21	1.367953
O5	C18	1.360918
C6	C8	1.512441
C6	C9	1.510470
C6	C7	1.504716
C6	C10	1.509553
C7	C8	1.512396
C7	H27	1.083289
C7	C11	1.469565
C8	H28	1.084764
C8	C12	1.484583
C9	H30	1.089365
C9	H29	1.091139
C9	H31	1.090887
C10	H33	1.091563
C10	H32	1.091081
C10	H34	1.086710
C11	H35	1.083422
C11	C13	1.326973
C14	H36	1.090828
C14	H37	1.091909
C14	C15	1.503191
C15	C16	1.390647
C15	C17	1.386731
C16	C18	1.387727
C16	H38	1.083176
C17	H39	1.082332
C17	C19	1.387358
C18	C20	1.389803
C19	C20	1.383414
C19	H40	1.081890
C20	H41	1.081914
C21	C22	1.385788
C21	C23	1.389456
C22	H42	1.082074
C22	C24	1.387557
C23	H43	1.082594
C23	C25	1.385641
C24	C26	1.386104
C24	H44	1.081942
C25	H45	1.081731
C25	C26	1.388000
C26	H46	1.081303

Total SCF energy

	Value	Units
Total Energy	-1958.42343117	Eh
Nuclear Repulsion	2652.26166244	Eh
Electronic Energy	-4610.68509361	Eh
One Electron Energy	-7957.61076385	Eh
Two Electron Energy	3346.92567024	Eh
Potential Energy	-3911.04845687	Eh
Kinetic Energy	1952.62502570	Eh
Virial Ratio	2.00296954
Dispersion correction	-0.027102966	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.24593	16.52813	0.28220
y	-16.96476	16.24209	-0.72267
z	0.60656	-1.04390	-0.43733
μ [Debye]			2.26370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42343117	Eh
Final Single Point Energy	-1958.45053413
Nuclear Repulsion	2652.26166244	Eh
Dispersion correction	-0.027102966	Eh

Report data

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