Prallethrin_RS_CONF109_octanol

Title:	Prallethrin_RS_CONF109_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409747
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_RS_CONF109_octanol
O	-0.284766	-0.903864	1.233180
O	-1.627906	0.565822	2.257427
O	4.037857	-2.094665	1.452252
C	-3.488161	0.020767	-0.189527
C	-2.424296	-0.711915	-0.978467
C	-2.495429	-0.845503	0.522462
C	-3.412740	1.522610	-0.071626
C	-4.900261	-0.502611	-0.284529
C	-1.295301	-0.015865	-1.651766
C	-1.450543	-0.287117	1.424352
C	-1.398010	0.690414	-2.781117
C	0.858561	-0.544223	2.021620
C	-0.195900	1.326745	-3.408898
C	-2.687049	0.907010	-3.509828
C	1.748831	-1.767241	2.193252
C	1.700990	0.454165	1.260400
C	2.917754	-0.037366	0.986275
C	3.049216	-1.397782	1.520645
C	1.173995	1.792416	0.903025
C	4.022753	0.627642	0.223316
C	3.822049	0.506338	-1.215874
C	3.635015	0.404553	-2.398983
H	-2.784377	-1.592111	-1.506376
H	-2.857579	-1.802068	0.893420
H	-3.921465	1.986550	-0.919180
H	-3.913013	1.867540	0.835208
H	-2.394392	1.907431	-0.057474
H	-5.415589	-0.077355	-1.148770
H	-4.926490	-1.588828	-0.385870
H	-5.478220	-0.240808	0.604692
H	-0.305151	-0.134279	-1.222204
H	0.537153	-0.131601	2.979939
H	1.323543	-2.658972	1.729080
H	1.926349	-2.004531	3.243480
H	-0.317981	2.411141	-3.478188
H	0.717681	1.126874	-2.847380
H	-0.047713	0.967888	-4.431075
H	-2.905625	1.973885	-3.605164
H	-2.621007	0.517443	-4.529551
H	-3.538718	0.430883	-3.026671
H	0.365320	1.715633	0.171354
H	1.940942	2.434728	0.473850
H	0.759180	2.290500	1.781121
H	4.092085	1.684926	0.489697
H	4.982002	0.179365	0.493408
H	3.476527	0.309857	-3.449650

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	C12	1.434634
O1	C10	1.332651
O2	C10	1.205395
O3	C18	1.211501
C4	C7	1.508351
C4	C8	1.508965
C4	C6	1.497621
C4	C5	1.513624
C5	C9	1.487430
C5	H23	1.087700
C5	C6	1.508540
C6	H24	1.088016
C6	C10	1.488955
C7	H27	1.088724
C7	H25	1.091966
C7	H26	1.091603
C8	H29	1.091249
C8	H30	1.092379
C8	H28	1.092391
C9	H31	1.085791
C9	C11	1.335969
C11	C14	1.496514
C11	C13	1.498030
C12	C16	1.511926
C12	H32	1.091758
C12	C15	1.522436
C13	H37	1.093427
C13	H36	1.090817
C13	H35	1.093444
C14	H39	1.093599
C14	H38	1.093200
C14	H40	1.088796
C15	C18	1.509934
C15	H33	1.091563
C15	H34	1.091237
C16	C19	1.482011
C16	C17	1.340620
C17	C18	1.467503
C17	C20	1.498454
C19	H42	1.088560
C19	H43	1.091426
C19	H41	1.093249
C20	H44	1.092527
C20	C21	1.458172
C20	H45	1.092731
C21	C22	1.202118
C22	H46	1.066765

Solvation input


CPCM Dielectric	-0.03233361Eh
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	-964.16528623	Eh
Nuclear Repulsion	1840.71608511	Eh
Electronic Energy	-2804.88137134	Eh
One Electron Energy	-4966.11164296	Eh
Two Electron Energy	2161.23027162	Eh
Potential Energy	-1923.92685546	Eh
Kinetic Energy	959.76156923	Eh
Virial Ratio	2.00458834
Dispersion correction	-0.025752309	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.16008	18.77448	-1.38560
y	10.93628	-10.03218	0.90409
z	-15.54955	15.00402	-0.54553
μ [Debye]			4.42804

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16528623	Eh
Final Single Point Energy	-964.19103854
CPCM Dielectric	-0.03233361	Eh
Nuclear Repulsion	1840.71608511	Eh
Dispersion correction	-0.025752309	Eh

Report data

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