Prallethrin_RR_CONF49_octanol

Title:	Prallethrin_RR_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416670
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RR_CONF49_octanol
O	0.382033	-1.124955	-0.171208
O	-0.614998	-0.725897	1.795291
O	4.909913	-1.480135	-1.067884
C	-3.183609	-1.736345	0.303879
C	-3.145327	-0.242910	0.284269
C	-1.927075	-1.036215	-0.182670
C	-3.212012	-2.436748	1.640532
C	-3.951856	-2.485502	-0.759556
C	-3.896852	0.582604	-0.679322
C	-0.689508	-0.948415	0.610031
C	-4.193999	1.880274	-0.545865
C	1.690017	-0.964190	0.380226
C	-4.987250	2.595017	-1.598812
C	-3.788911	2.739742	0.613172
C	2.665147	-1.939322	-0.263619
C	2.233332	0.405491	0.051699
C	3.450922	0.327278	-0.504714
C	3.837716	-1.078630	-0.670594
C	1.472415	1.630935	0.390984
C	4.350991	1.460388	-0.901584
C	4.870303	2.186053	0.251182
C	5.287081	2.782172	1.208150
H	-3.008668	0.198309	1.265569
H	-1.770253	-1.079771	-1.254483
H	-2.698690	-3.399361	1.591009
H	-4.247986	-2.633834	1.923887
H	-2.762248	-1.855509	2.441890
H	-5.016582	-2.512746	-0.518532
H	-3.601250	-3.517531	-0.820834
H	-3.846512	-2.050761	-1.752822
H	-4.235466	0.083455	-1.582127
H	1.659249	-1.095883	1.464170
H	2.235844	-2.396657	-1.158867
H	2.975389	-2.746186	0.400396
H	-4.415403	3.422782	-2.027226
H	-5.284388	1.934670	-2.413633
H	-5.894356	3.035363	-1.175876
H	-4.667351	3.103076	1.152390
H	-3.142403	2.240198	1.331327
H	-3.259045	3.627531	0.259384
H	1.995035	2.538397	0.095105
H	1.286989	1.680007	1.466385
H	0.495645	1.634438	-0.098427
H	5.187215	1.075168	-1.489769
H	3.816848	2.156925	-1.553194
H	5.657209	3.314812	2.055044

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C10	1.337797
O1	C12	1.428547
O2	C10	1.208266
O3	C18	1.211880
C4	C5	1.494054
C4	C7	1.509309
C4	C6	1.518483
C4	C8	1.510739
C5	C6	1.526926
C5	H23	1.084573
C5	C9	1.474710
C6	H24	1.084100
C6	C10	1.472296
C7	H26	1.091959
C7	H27	1.087337
C7	H25	1.092051
C8	H30	1.089346
C8	H28	1.092006
C8	H29	1.091679
C9	H31	1.085756
C9	C11	1.337929
C11	C14	1.498716
C11	C13	1.499601
C12	C16	1.509684
C12	H32	1.092348
C12	C15	1.521939
C13	H35	1.093500
C13	H37	1.093444
C13	H36	1.090084
C14	H40	1.092746
C14	H38	1.092897
C14	H39	1.087779
C15	H33	1.093126
C15	C18	1.510410
C15	H34	1.090044
C16	C19	1.481831
C16	C17	1.340984
C17	C18	1.467550
C17	C20	1.500523
C19	H42	1.092373
C19	H41	1.088193
C19	H43	1.092527
C20	C21	1.457787
C20	H45	1.093192
C20	H44	1.092532
C21	C22	1.202019
C22	H46	1.066738

Solvation input


CPCM Dielectric	-0.03120241Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-964.17363632	Eh
Nuclear Repulsion	1749.11357759	Eh
Electronic Energy	-2713.28721391	Eh
One Electron Energy	-4782.78900829	Eh
Two Electron Energy	2069.50179438	Eh
Potential Energy	-1923.93044600	Eh
Kinetic Energy	959.75680968	Eh
Virial Ratio	2.00460203
Dispersion correction	-0.021042496	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.80334	28.58938	-2.21396
y	6.42361	-5.67010	0.75351
z	-0.66829	0.26463	-0.40366
μ [Debye]			6.03234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.17363632	Eh
Final Single Point Energy	-964.19467882
CPCM Dielectric	-0.03120241	Eh
Nuclear Repulsion	1749.11357759	Eh
Dispersion correction	-0.021042496	Eh

Report data

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