Prallethrin_RR_CONF20_octanol

Title:	Prallethrin_RR_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445824
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_CONF20_octanol
O	0.269184	-1.065044	-0.160964
O	-0.679337	-0.735502	1.842536
O	4.815930	-1.444138	-1.051452
C	-3.240018	-1.805116	0.343390
C	-3.283250	-0.324511	0.482454
C	-2.042581	-0.978747	-0.106834
C	-3.158457	-2.657277	1.585894
C	-4.013705	-2.462540	-0.774215
C	-4.138537	0.546423	-0.362374
C	-0.783334	-0.916251	0.652275
C	-3.891232	1.834801	-0.613663
C	1.587743	-0.919326	0.366700
C	-4.818944	2.660551	-1.450025
C	-2.686236	2.558276	-0.096669
C	2.550599	-1.891683	-0.298844
C	2.137976	0.449611	0.049759
C	3.365509	0.369351	-0.484443
C	3.741541	-1.037585	-0.665206
C	1.370160	1.673846	0.375956
C	4.282217	1.500292	-0.848841
C	4.717919	2.259412	0.317101
C	5.058834	2.883315	1.286028
H	-3.130422	0.030513	1.498633
H	-1.923016	-0.901737	-1.181557
H	-4.164872	-2.943600	1.898386
H	-2.692240	-2.147830	2.426287
H	-2.601285	-3.577124	1.396374
H	-5.051990	-2.627694	-0.478390
H	-3.582733	-3.436168	-1.015140
H	-4.018834	-1.871198	-1.689977
H	-5.037716	0.102175	-0.779695
H	1.574986	-1.061766	1.449767
H	2.121481	-2.306065	-1.215033
H	2.838273	-2.728024	0.338107
H	-4.301715	3.067831	-2.322936
H	-5.676273	2.087683	-1.803770
H	-5.196107	3.518872	-0.887511
H	-2.095433	2.961527	-0.923733
H	-2.982688	3.416306	0.512754
H	-2.031710	1.932976	0.508495
H	0.418386	1.687772	-0.160706
H	1.908544	2.583546	0.119119
H	1.132116	1.707198	1.441385
H	5.158062	1.107953	-1.370763
H	3.787855	2.176603	-1.551553
H	5.365170	3.434647	2.146625

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	1.338391
O1	C12	1.427677
O2	C10	1.208390
O3	C18	1.211934
C4	C7	1.508856
C4	C5	1.487750
C4	C8	1.509914
C4	C6	1.522972
C5	H23	1.087207
C5	C6	1.521363
C5	C9	1.484512
C6	H24	1.084092
C6	C10	1.471684
C7	H26	1.087729
C7	H27	1.092006
C7	H25	1.092018
C8	H29	1.091665
C8	H30	1.090106
C8	H28	1.092165
C9	H31	1.086295
C9	C11	1.335748
C11	C14	1.497569
C11	C13	1.497336
C12	C16	1.509038
C12	H32	1.092468
C12	C15	1.521683
C13	H35	1.093333
C13	H37	1.093338
C13	H36	1.090104
C14	H39	1.093387
C14	H40	1.088865
C14	H38	1.093478
C15	H33	1.093278
C15	C18	1.510645
C15	H34	1.089922
C16	C19	1.481451
C16	C17	1.341138
C17	C18	1.467496
C17	C20	1.500722
C19	H43	1.092207
C19	H42	1.087831
C19	H41	1.092737
C20	C21	1.457916
C20	H45	1.093432
C20	H44	1.092445
C21	C22	1.201789
C22	H46	1.066975

Solvation input


CPCM Dielectric	-0.03044375Eh
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	-964.17232331	Eh
Nuclear Repulsion	1768.66627126	Eh
Electronic Energy	-2732.83859457	Eh
One Electron Energy	-4821.78874561	Eh
Two Electron Energy	2088.95015103	Eh
Potential Energy	-1923.93655435	Eh
Kinetic Energy	959.76423104	Eh
Virial Ratio	2.00459289
Dispersion correction	-0.022342146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.33389	26.19094	-2.14295
y	5.83420	-5.02935	0.80486
z	-1.94854	1.43142	-0.51712
μ [Debye]			5.96507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.17232331	Eh
Final Single Point Energy	-964.19466546
CPCM Dielectric	-0.03044375	Eh
Nuclear Repulsion	1768.66627126	Eh
Dispersion correction	-0.022342146	Eh

Report data

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