Prallethrin_RS_CONF50_octanol

Title:	Prallethrin_RS_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445695
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_CONF50_octanol
O	-0.149928	-0.722037	1.090015
O	-1.366226	1.156326	1.056183
O	4.057200	-1.494656	2.782189
C	-3.712073	-0.611628	0.076856
C	-2.934893	-0.326097	-1.165385
C	-2.219172	-0.865536	0.086132
C	-4.339747	0.493206	0.890894
C	-4.555622	-1.866038	0.066855
C	-2.694142	1.037151	-1.679384
C	-1.246534	-0.015294	0.788932
C	-2.170716	1.332125	-2.874716
C	0.938233	-0.079212	1.756821
C	-2.016997	2.757482	-3.311800
C	-1.703300	0.318834	-3.875911
C	1.669870	-1.083920	2.636373
C	1.973976	0.400255	0.767364
C	3.194857	-0.063158	1.073305
C	3.119981	-0.953664	2.236495
C	1.613871	1.296895	-0.356393
C	4.485560	0.232701	0.368809
C	4.576861	-0.444274	-0.919148
C	4.628113	-1.003273	-1.982481
H	-3.017435	-1.089878	-1.930813
H	-1.922951	-1.906015	0.021876
H	-4.446161	0.182428	1.932047
H	-3.789788	1.428900	0.885597
H	-5.341801	0.698086	0.508814
H	-4.097360	-2.664291	-0.518721
H	-4.708965	-2.243169	1.080128
H	-5.538032	-1.662093	-0.363997
H	-2.993466	1.866558	-1.049208
H	0.570103	0.767152	2.341655
H	1.336629	-2.105350	2.437638
H	1.538456	-0.899849	3.703054
H	-2.402475	3.460496	-2.573434
H	-0.966074	3.000100	-3.491070
H	-2.539797	2.939904	-4.254895
H	-1.620622	-0.690073	-3.475987
H	-2.379615	0.281700	-4.734693
H	-0.722723	0.595164	-4.270597
H	2.488738	1.641222	-0.904855
H	1.065797	2.169621	0.002011
H	0.961382	0.783157	-1.066974
H	4.595162	1.309544	0.215635
H	5.325641	-0.072288	0.997471
H	4.678928	-1.498074	-2.925983

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	1.338911
O1	C12	1.428968
O2	C10	1.207660
O3	C18	1.211955
C4	C6	1.514367
C4	C8	1.511694
C4	C5	1.492883
C4	C7	1.509069
C5	H23	1.084461
C5	C6	1.539333
C5	C9	1.476686
C6	C10	1.470668
C6	H24	1.083731
C7	H26	1.085360
C7	H27	1.091821
C7	H25	1.091745
C8	H29	1.092000
C8	H30	1.091951
C8	H28	1.090922
C9	H31	1.083805
C9	C11	1.337835
C11	C13	1.498771
C11	C14	1.499209
C12	C15	1.522610
C12	H32	1.092649
C12	C16	1.510522
C13	H35	1.089957
C13	H37	1.093630
C13	H36	1.093362
C14	H39	1.093749
C14	H38	1.088425
C14	H40	1.092550
C15	C18	1.509865
C15	H34	1.090394
C15	H33	1.092641
C16	C17	1.341231
C16	C19	1.482049
C17	C20	1.499920
C17	C18	1.466840
C19	H42	1.091095
C19	H43	1.092975
C19	H41	1.088469
C20	H44	1.093191
C20	C21	1.457897
C20	H45	1.092689
C21	C22	1.202407
C22	H46	1.066586

Solvation input


CPCM Dielectric	-0.03113926Eh
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	-964.17078138	Eh
Nuclear Repulsion	1787.96492289	Eh
Electronic Energy	-2752.13570427	Eh
One Electron Energy	-4860.84836572	Eh
Two Electron Energy	2108.71266145	Eh
Potential Energy	-1923.93051467	Eh
Kinetic Energy	959.75973329	Eh
Virial Ratio	2.00459599
Dispersion correction	-0.022174938	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.39600	20.81599	-1.58001
y	6.18387	-5.82625	0.35763
z	-16.00049	14.72208	-1.27840
μ [Debye]			5.24538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.17078138	Eh
Final Single Point Energy	-964.19295631
CPCM Dielectric	-0.03113926	Eh
Nuclear Repulsion	1787.96492289	Eh
Dispersion correction	-0.022174938	Eh

Report data

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