Permethrin_trans_CONF113_gas

Title:	Permethrin_trans_CONF113_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461130
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_CONF113_gas
Cl	2.769270	-4.948382	-3.120299
Cl	5.326049	-4.601661	-1.831453
O	0.432212	0.396757	-0.706509
O	-0.524959	-1.323877	-1.774141
O	-2.937982	3.168953	2.546768
C	0.937793	-2.976521	0.452578
C	1.683962	-3.062334	-0.847320
C	1.305919	-1.706162	-0.286037
C	1.669903	-3.224661	1.750515
C	-0.488046	-3.470800	0.479240
C	3.100579	-3.439234	-0.914600
C	0.299115	-0.895449	-1.009496
C	3.647488	-4.224688	-1.834360
C	-0.504892	1.315759	-1.276920
C	-1.749993	1.416255	-0.441678
C	-1.769481	2.270307	0.653651
C	-2.875206	0.650788	-0.733462
C	-2.906226	2.363103	1.444655
C	-4.002160	0.743308	0.067669
C	-4.027708	1.601710	1.156465
C	-2.615755	4.487993	2.418442
C	-2.028247	5.102707	3.516019
C	-2.893877	5.219123	1.269398
C	-1.720816	6.452612	3.461751
C	-2.574042	6.567752	1.228225
C	-1.985985	7.191597	2.317968
H	1.080081	-3.375262	-1.691268
H	2.101692	-1.127329	0.169365
H	2.667929	-2.788806	1.772012
H	1.113234	-2.795097	2.584552
H	1.771814	-4.295576	1.933847
H	-1.069474	-2.934008	1.231334
H	-0.994359	-3.360319	-0.476058
H	-0.501193	-4.529632	0.743808
H	3.771067	-3.046355	-0.160432
H	0.020291	2.270308	-1.297212
H	-0.742526	1.034723	-2.303724
H	-0.897929	2.869055	0.892393
H	-2.863350	-0.021786	-1.579993
H	-4.875654	0.147883	-0.162282
H	-4.906791	1.685523	1.781749
H	-1.820410	4.520589	4.404185
H	-3.360630	4.746437	0.414922
H	-1.263068	6.927291	4.319656
H	-2.793621	7.134530	0.332914
H	-1.739646	8.243803	2.277527

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	1.717160
Cl2	C13	1.720373
O3	C14	1.431117
O3	C12	1.333909
O4	C12	1.203050
O5	C21	1.363878
O5	C18	1.365670
C6	C8	1.514886
C6	C7	1.501288
C6	C9	1.510695
C6	C10	1.509318
C7	C11	1.467441
C7	H27	1.083902
C7	C8	1.515638
C8	H28	1.084294
C8	C12	1.481318
C9	H31	1.091263
C9	H30	1.090882
C9	H29	1.089260
C10	H34	1.091464
C10	H32	1.091719
C10	H33	1.086809
C11	C13	1.327406
C11	H35	1.082902
C14	H36	1.089676
C14	H37	1.090769
C14	C15	1.502666
C15	C17	1.391827
C15	C16	1.389075
C16	H38	1.084020
C16	C18	1.387980
C17	C19	1.385784
C17	H39	1.081254
C18	C20	1.385819
C19	C20	1.386717
C19	H40	1.081850
C20	H41	1.082031
C21	C22	1.388421
C21	C23	1.390038
C22	H42	1.082080
C22	C24	1.385533
C23	H43	1.082321
C23	C25	1.386647
C24	C26	1.387319
C24	H44	1.082060
C25	C26	1.386555
C25	H45	1.082143
C26	H46	1.081414

Total SCF energy

	Value	Units
Total Energy	-1958.42693019	Eh
Nuclear Repulsion	2400.70865013	Eh
Electronic Energy	-4359.13558031	Eh
One Electron Energy	-7454.49673291	Eh
Two Electron Energy	3095.36115260	Eh
Potential Energy	-3911.04596752	Eh
Kinetic Energy	1952.61903733	Eh
Virial Ratio	2.00297441
Dispersion correction	-0.021485987	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.80965	24.64578	-0.16388
y	24.38418	-23.64037	0.74380
z	21.08408	-20.43478	0.64931
μ [Debye]			2.54396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42693019	Eh
Final Single Point Energy	-1958.44841617
Nuclear Repulsion	2400.70865013	Eh
Dispersion correction	-0.021485987	Eh

Report data

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