Prallethrin_RR_CONF74_octanol

Title:	Prallethrin_RR_CONF74_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462522
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RR_CONF74_octanol
O	0.361155	-1.699605	-0.440336
O	0.310258	0.527533	-0.235313
O	4.282334	0.222445	-2.276399
C	-2.402258	-0.217818	1.224917
C	-2.675590	0.395316	-0.115983
C	-1.702239	-0.754363	-0.014820
C	-1.641916	0.588144	2.248274
C	-3.439906	-1.125921	1.837629
C	-3.955144	0.183014	-0.831997
C	-0.261860	-0.535701	-0.238356
C	-4.890122	1.111407	-1.052939
C	1.772327	-1.726255	-0.646773
C	-6.141801	0.780282	-1.807813
C	-4.791545	2.530733	-0.584671
C	2.276025	-1.103881	-1.945350
C	2.571718	-1.063311	0.444193
C	3.572280	-0.328839	-0.062477
C	3.497627	-0.317603	-1.525486
C	2.265649	-1.293777	1.876191
C	4.616452	0.422353	0.707326
C	4.039100	1.538436	1.446777
C	3.531739	2.438290	2.062004
H	-2.208569	1.364511	-0.262509
H	-2.063350	-1.720423	-0.351669
H	-0.960739	1.313321	1.807705
H	-1.064567	-0.061171	2.910409
H	-2.346642	1.142657	2.871503
H	-2.986668	-1.778451	2.586560
H	-3.933510	-1.762026	1.103452
H	-4.212934	-0.537541	2.336819
H	-4.137791	-0.821222	-1.204447
H	1.997639	-2.795315	-0.629744
H	1.550273	-0.429632	-2.404240
H	2.538493	-1.849934	-2.696465
H	-7.029034	0.943356	-1.189943
H	-6.254641	1.424616	-2.683940
H	-6.156074	-0.254877	-2.149211
H	-5.667597	2.797483	0.012092
H	-3.909493	2.729664	0.021425
H	-4.777679	3.221002	-1.432440
H	1.554497	-0.546329	2.238232
H	3.157167	-1.213532	2.497879
H	1.816730	-2.273770	2.039642
H	5.127874	-0.245687	1.406384
H	5.383643	0.796204	0.025215
H	3.082458	3.240512	2.602941

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	1.335521
O1	C12	1.426441
O2	C10	1.207392
O3	C18	1.212966
C4	C5	1.499552
C4	C8	1.508900
C4	C6	1.521465
C4	C7	1.508295
C5	H23	1.085780
C5	C9	1.481555
C5	C6	1.509771
C6	H24	1.084961
C6	C10	1.473931
C7	H25	1.088111
C7	H27	1.092034
C7	H26	1.092412
C8	H29	1.089629
C8	H28	1.091841
C8	H30	1.092224
C9	H31	1.086540
C9	C11	1.336006
C11	C14	1.497825
C11	C13	1.498726
C12	H32	1.092678
C12	C15	1.525570
C12	C16	1.506230
C13	H36	1.093388
C13	H35	1.093407
C13	H37	1.090097
C14	H38	1.093046
C14	H39	1.088550
C14	H40	1.093332
C15	H33	1.091745
C15	H34	1.090715
C15	C18	1.512227
C16	C19	1.482367
C16	C17	1.340630
C17	C20	1.499060
C17	C18	1.464956
C19	H42	1.089835
C19	H41	1.093384
C19	H43	1.090243
C20	C21	1.458000
C20	H44	1.093852
C20	H45	1.092530
C21	C22	1.202355
C22	H46	1.066783

Solvation input


CPCM Dielectric	-0.03476717Eh
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	-964.17048362	Eh
Nuclear Repulsion	1787.90991661	Eh
Electronic Energy	-2752.08040023	Eh
One Electron Energy	-4861.14674192	Eh
Two Electron Energy	2109.06634170	Eh
Potential Energy	-1923.94198776	Eh
Kinetic Energy	959.77150414	Eh
Virial Ratio	2.00458336
Dispersion correction	-0.022825446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.65608	27.78526	-1.87082
y	2.06979	-3.92224	-1.85246
z	8.93387	-7.40093	1.53294
μ [Debye]			7.74372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.17048362	Eh
Final Single Point Energy	-964.19330906
CPCM Dielectric	-0.03476717	Eh
Nuclear Repulsion	1787.90991661	Eh
Dispersion correction	-0.022825446	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License