Prallethrin_RS_CONF46_octanol

Title:	Prallethrin_RS_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462630
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_CONF46_octanol
O	-0.140312	-0.724820	1.110639
O	-1.363573	1.149247	1.088024
O	4.069456	-1.497993	2.791591
C	-3.697269	-0.615481	0.072442
C	-2.903942	-0.334181	-1.161595
C	-2.205441	-0.870009	0.101192
C	-4.335112	0.492471	0.873962
C	-4.541100	-1.869635	0.054457
C	-2.659059	1.025627	-1.680501
C	-1.239244	-0.020201	0.813668
C	-2.192593	1.308921	-2.902039
C	0.946892	-0.081952	1.779058
C	-2.039653	2.729894	-3.352800
C	-1.810646	0.278784	-3.924133
C	1.681583	-1.088538	2.653934
C	1.979752	0.403892	0.789961
C	3.201324	-0.062105	1.089181
C	3.130622	-0.955159	2.250681
C	1.616672	1.309400	-0.325907
C	4.489778	0.239388	0.382907
C	4.566101	-0.402386	-0.923962
C	4.608178	-0.917701	-2.009039
H	-2.978174	-1.100615	-1.925112
H	-1.909090	-1.910720	0.041827
H	-4.451685	0.187438	1.915589
H	-3.787257	1.429423	0.868620
H	-5.333519	0.692761	0.480248
H	-4.706844	-2.244759	1.066557
H	-5.518150	-1.666249	-0.388691
H	-4.075919	-2.669136	-0.523892
H	-2.907493	1.860071	-1.035213
H	0.577317	0.761257	2.367382
H	1.346717	-2.109540	2.455772
H	1.555209	-0.905346	3.721310
H	-0.996251	2.954719	-3.589571
H	-2.609127	2.916335	-4.267771
H	-2.374622	3.442141	-2.598708
H	-2.613743	0.133959	-4.652893
H	-0.936073	0.604529	-4.491207
H	-1.575914	-0.694481	-3.495888
H	1.076889	2.183198	0.042439
H	0.955253	0.805173	-1.035256
H	2.489532	1.652196	-0.878480
H	4.609418	1.319148	0.260106
H	5.331293	-0.092032	0.995990
H	4.662471	-1.391355	-2.963439

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	1.338780
O1	C12	1.429012
O2	C10	1.207616
O3	C18	1.211884
C4	C6	1.513658
C4	C8	1.511713
C4	C5	1.493769
C4	C7	1.508919
C5	H23	1.084384
C5	C6	1.539366
C5	C9	1.475910
C6	C10	1.470827
C6	H24	1.083710
C7	H25	1.091614
C7	H26	1.085381
C7	H27	1.091762
C8	H29	1.091958
C8	H28	1.092033
C8	H30	1.090909
C9	H31	1.083703
C9	C11	1.337909
C11	C13	1.498579
C11	C14	1.500581
C12	C15	1.522627
C12	H32	1.092571
C12	C16	1.510350
C13	H37	1.090025
C13	H36	1.093724
C13	H35	1.093295
C14	H38	1.094089
C14	H40	1.088916
C14	H39	1.092044
C15	C18	1.510006
C15	H34	1.090331
C15	H33	1.092634
C16	C17	1.341240
C16	C19	1.482206
C17	C20	1.499945
C17	C18	1.466842
C19	H41	1.091131
C19	H42	1.093113
C19	H43	1.088453
C20	H44	1.093287
C20	C21	1.457946
C20	H45	1.092638
C21	C22	1.201962
C22	H46	1.066853

Solvation input


CPCM Dielectric	-0.03089412Eh
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	-964.17055085	Eh
Nuclear Repulsion	1786.28077876	Eh
Electronic Energy	-2750.45132961	Eh
One Electron Energy	-4857.48707233	Eh
Two Electron Energy	2107.03574273	Eh
Potential Energy	-1923.93228732	Eh
Kinetic Energy	959.76173647	Eh
Virial Ratio	2.00459366
Dispersion correction	-0.022086363	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.62480	21.03811	-1.58669
y	6.07019	-5.72328	0.34691
z	-16.24013	14.95876	-1.28138
μ [Debye]			5.25843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.17055085	Eh
Final Single Point Energy	-964.19263721
CPCM Dielectric	-0.03089412	Eh
Nuclear Repulsion	1786.28077876	Eh
Dispersion correction	-0.022086363	Eh

Report data

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