Prallethrin_RR_CONF3_octanol

Title:	Prallethrin_RR_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416673
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_CONF3_octanol
O	0.418691	-0.966475	-0.184170
O	-0.595895	-0.390112	1.728938
O	4.921829	-1.677035	-0.970297
C	-3.093988	-1.588012	0.216444
C	-3.148550	-0.091014	0.214303
C	-1.884790	-0.792419	-0.247899
C	-3.077931	-2.300354	1.546369
C	-3.819832	-2.363254	-0.856621
C	-3.936807	0.684036	-0.763732
C	-0.656466	-0.687490	0.559835
C	-4.739482	1.718962	-0.493755
C	1.721184	-0.887484	0.398658
C	-5.462319	2.434944	-1.595049
C	-4.990107	2.273074	0.876167
C	2.634003	-1.947276	-0.201769
C	2.377438	0.429694	0.061266
C	3.596105	0.246741	-0.467739
C	3.876928	-1.187345	-0.599716
C	1.711983	1.718059	0.366398
C	4.590412	1.298169	-0.864026
C	5.154960	1.991264	0.287673
C	5.610687	2.561497	1.242647
H	-3.064708	0.350433	1.201396
H	-1.713981	-0.816036	-1.318706
H	-2.512989	-3.233188	1.486322
H	-4.099536	-2.555901	1.834540
H	-2.655617	-1.701776	2.350471
H	-4.877029	-2.467021	-0.603473
H	-3.403083	-3.368100	-0.949103
H	-3.759078	-1.894789	-1.838081
H	-3.838325	0.383035	-1.802810
H	1.652794	-0.995095	1.483622
H	2.190573	-2.393348	-1.095645
H	2.868161	-2.758560	0.487541
H	-5.206380	3.498181	-1.605060
H	-5.229523	2.025515	-2.578245
H	-6.545476	2.381216	-1.455908
H	-4.565797	3.276996	0.970837
H	-6.063355	2.375850	1.056034
H	-4.581429	1.664882	1.681031
H	0.744505	1.789743	-0.135433
H	2.308578	2.574883	0.059915
H	1.519291	1.803549	1.438079
H	5.400043	0.838719	-1.436421
H	4.123746	2.029049	-1.529882
H	6.017621	3.063987	2.091292

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	1.336914
O1	C12	1.429131
O2	C10	1.207851
O3	C18	1.212000
C4	C5	1.497994
C4	C7	1.508771
C4	C6	1.520113
C4	C8	1.509741
C5	H23	1.084554
C5	C6	1.517461
C5	C9	1.476010
C6	H24	1.084602
C6	C10	1.473847
C7	H27	1.087761
C7	H25	1.092220
C7	H26	1.091798
C8	H30	1.089226
C8	H28	1.092024
C8	H29	1.091764
C9	C11	1.337253
C9	H31	1.086270
C11	C14	1.498846
C11	C13	1.499324
C12	C16	1.509788
C12	H32	1.092430
C12	C15	1.522140
C13	H36	1.090184
C13	H37	1.093378
C13	H35	1.093653
C14	H39	1.093058
C14	H38	1.094011
C14	H40	1.088449
C15	H33	1.092989
C15	C18	1.510205
C15	H34	1.090028
C16	C19	1.481830
C16	C17	1.341069
C17	C18	1.467270
C17	C20	1.500397
C19	H43	1.092217
C19	H42	1.088120
C19	H41	1.092239
C20	C21	1.457911
C20	H45	1.093310
C20	H44	1.092810
C21	C22	1.202010
C22	H46	1.066907

Solvation input


CPCM Dielectric	-0.03143745Eh
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	-964.17426046	Eh
Nuclear Repulsion	1736.96283922	Eh
Electronic Energy	-2701.13709968	Eh
One Electron Energy	-4758.53108903	Eh
Two Electron Energy	2057.39398935	Eh
Potential Energy	-1923.92945017	Eh
Kinetic Energy	959.75518971	Eh
Virial Ratio	2.00460437
Dispersion correction	-0.020816370	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.87815	30.67558	-2.20258
y	5.49703	-4.78868	0.70835
z	-0.57174	0.17786	-0.39388
μ [Debye]			5.96551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.17426046	Eh
Final Single Point Energy	-964.19507683
CPCM Dielectric	-0.03143745	Eh
Nuclear Repulsion	1736.96283922	Eh
Dispersion correction	-0.020816370	Eh

Report data

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