Prallethrin_RS_CONF2_octanol

Title:	Prallethrin_RS_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462618
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_RS_CONF2_octanol
O	-0.181514	-0.732766	1.004466
O	-1.411483	1.139958	0.990405
O	3.994814	-1.512100	2.787498
C	-3.756212	-0.666761	0.072998
C	-3.039385	-0.289448	-1.176041
C	-2.254988	-0.875563	0.007863
C	-4.372364	0.378380	0.969709
C	-4.559787	-1.946514	0.039944
C	-2.860745	1.114604	-1.617463
C	-1.284535	-0.028767	0.715472
C	-1.992937	1.502919	-2.556093
C	0.906785	-0.095743	1.675715
C	-1.908529	2.930399	-3.001067
C	-1.050642	0.562167	-3.243427
C	1.612437	-1.090881	2.587051
C	1.962004	0.346819	0.691397
C	3.172612	-0.125202	1.023566
C	3.070875	-0.981577	2.209738
C	1.625528	1.211261	-0.463874
C	4.475843	0.138121	0.329445
C	4.525389	-0.452536	-1.002562
C	4.549332	-0.934138	-2.103310
H	-3.123863	-1.006746	-1.987418
H	-1.934101	-1.903074	-0.116577
H	-3.856168	1.333570	0.967309
H	-5.402487	0.560830	0.656776
H	-4.404760	0.024047	2.001896
H	-4.107488	-2.698537	-0.608029
H	-4.649265	-2.378576	1.038720
H	-5.569026	-1.755214	-0.330473
H	-3.507110	1.864705	-1.172806
H	0.544778	0.769246	2.236597
H	1.272737	-2.112415	2.399624
H	1.464131	-0.886513	3.647687
H	-2.055384	3.015835	-4.081293
H	-2.650113	3.560759	-2.510283
H	-0.919468	3.346972	-2.791238
H	-0.945026	-0.392885	-2.730805
H	-1.386348	0.353992	-4.263914
H	-0.056214	1.005014	-3.333828
H	1.077637	0.638599	-1.217101
H	2.512148	1.619799	-0.945666
H	0.982133	2.039442	-0.164222
H	4.649250	1.214986	0.249049
H	5.298064	-0.257720	0.930425
H	4.570628	-1.362519	-3.080053

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	1.428555
O1	C10	1.340070
O2	C10	1.207320
O3	C18	1.211992
C4	C6	1.517074
C4	C8	1.511487
C4	C5	1.488726
C4	C7	1.508660
C5	C6	1.536372
C5	H23	1.086271
C5	C9	1.482608
C6	C10	1.469542
C6	H24	1.083620
C7	H25	1.085750
C7	H26	1.091956
C7	H27	1.091793
C8	H29	1.091896
C8	H30	1.091956
C8	H28	1.090863
C9	H31	1.085430
C9	C11	1.336004
C11	C13	1.497607
C11	C14	1.498453
C12	H32	1.092632
C12	C16	1.509381
C12	C15	1.522753
C13	H36	1.090032
C13	H35	1.093505
C13	H37	1.093528
C14	H38	1.089064
C14	H39	1.094271
C14	H40	1.092325
C15	C18	1.510415
C15	H34	1.090280
C15	H33	1.092729
C16	C19	1.481596
C16	C17	1.341161
C17	C18	1.466538
C17	C20	1.499851
C19	H43	1.090703
C19	H41	1.093379
C19	H42	1.088633
C20	H44	1.093696
C20	C21	1.457935
C20	H45	1.092664
C21	C22	1.201732
C22	H46	1.066766

Solvation input


CPCM Dielectric	-0.03136297Eh
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	-964.16972955	Eh
Nuclear Repulsion	1806.19820902	Eh
Electronic Energy	-2770.36793856	Eh
One Electron Energy	-4897.26905365	Eh
Two Electron Energy	2126.90111508	Eh
Potential Energy	-1923.93779727	Eh
Kinetic Energy	959.76806772	Eh
Virial Ratio	2.00458617
Dispersion correction	-0.023413985	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.92947	19.45355	-1.47592
y	6.36886	-6.02865	0.34021
z	-14.42324	13.12921	-1.29403
μ [Debye]			5.06360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16972955	Eh
Final Single Point Energy	-964.19314353
CPCM Dielectric	-0.03136297	Eh
Nuclear Repulsion	1806.19820902	Eh
Dispersion correction	-0.023413985	Eh

Report data

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