Permethrin_trans_CONF286_gas

Title:	Permethrin_trans_CONF286_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417981
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_CONF286_gas
Cl	1.100264	-0.180749	-1.493629
Cl	3.798369	-0.413791	-2.507883
O	-0.862387	-1.797584	1.489779
O	-1.608153	-3.084705	-0.183361
O	-0.786144	3.242315	-0.100233
C	1.275089	-4.317364	-0.123041
C	1.194242	-3.225628	-1.134768
C	0.733536	-2.961271	0.283376
C	2.625113	-4.661576	0.461511
C	0.363482	-5.510947	-0.266389
C	2.384476	-2.523097	-1.660055
C	-0.700188	-2.658722	0.481036
C	2.420357	-1.211736	-1.860715
C	-2.133655	-1.152333	1.594875
C	-2.237196	-0.057446	0.570736
C	-1.493171	1.103656	0.748057
C	-3.002480	-0.216065	-0.577714
C	-1.527382	2.103477	-0.213187
C	-3.021151	0.783837	-1.538437
C	-2.290068	1.946710	-1.361994
C	-0.708246	3.883080	1.101468
C	0.512702	4.447360	1.442183
C	-1.807483	4.023734	1.940809
C	0.631190	5.159810	2.625442
C	-1.671068	4.729565	3.125873
C	-0.455644	5.299792	3.475541
H	0.376117	-3.318042	-1.845156
H	1.401660	-2.366513	0.895249
H	3.147587	-5.381836	-0.171231
H	3.268691	-3.788153	0.572412
H	2.509831	-5.112486	1.448069
H	0.846636	-6.268240	-0.886542
H	0.161587	-5.962218	0.706509
H	-0.590266	-5.261313	-0.723515
H	3.262369	-3.098947	-1.928900
H	-2.949282	-1.870156	1.496448
H	-2.156299	-0.745380	2.605548
H	-0.882034	1.224736	1.634857
H	-3.565038	-1.127141	-0.728708
H	-3.613052	0.658682	-2.435235
H	-2.302097	2.732202	-2.106069
H	1.357593	4.329811	0.776432
H	-2.762959	3.591754	1.672278
H	1.583998	5.601793	2.885529
H	-2.528238	4.838999	3.777304
H	-0.358422	5.852077	4.400283

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	1.714740
Cl2	C13	1.718854
O3	C12	1.336200
O3	C14	1.429516
O4	C12	1.203032
O5	C21	1.364087
O5	C18	1.363504
C6	C8	1.515732
C6	C9	1.510876
C6	C7	1.490643
C6	C10	1.508713
C7	C8	1.514354
C7	H27	1.087437
C7	C11	1.478558
C8	H28	1.083751
C8	C12	1.478570
C9	H29	1.091841
C9	H31	1.090828
C9	H30	1.090578
C10	H32	1.091568
C10	H33	1.091301
C10	H34	1.086700
C11	C13	1.327109
C11	H35	1.083779
C14	H37	1.089763
C14	C15	1.502784
C14	H36	1.090965
C15	C17	1.389157
C15	C16	1.390386
C16	C18	1.387372
C16	H38	1.083773
C17	C19	1.386774
C17	H39	1.081356
C18	C20	1.387812
C19	C20	1.384878
C19	H40	1.081784
C20	H41	1.082030
C21	C23	1.390179
C21	C22	1.387520
C22	C24	1.386263
C22	H42	1.082073
C23	C25	1.386068
C23	H43	1.082428
C24	C26	1.386893
C24	H44	1.082052
C25	C26	1.387329
C25	H45	1.082164
C26	H46	1.081489

Total SCF energy

	Value	Units
Total Energy	-1958.42334523	Eh
Nuclear Repulsion	2597.65315454	Eh
Electronic Energy	-4556.07649977	Eh
One Electron Energy	-7848.94150886	Eh
Two Electron Energy	3292.86500909	Eh
Potential Energy	-3911.05644251	Eh
Kinetic Energy	1952.63309729	Eh
Virial Ratio	2.00296535
Dispersion correction	-0.024848115	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.62361	10.75016	0.12656
y	-13.61504	13.23940	-0.37564
z	16.72872	-16.06173	0.66699
μ [Debye]			1.97213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42334523	Eh
Final Single Point Energy	-1958.44819334
Nuclear Repulsion	2597.65315454	Eh
Dispersion correction	-0.024848115	Eh

Report data

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