Prallethrin_RR_CONF52_octanol

Title:	Prallethrin_RR_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405709
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_CONF52_octanol
O	0.347535	-1.043146	-0.051463
O	-0.766072	-1.182225	1.887999
O	4.750007	-1.259317	-1.159020
C	-3.198244	-1.711379	-0.042245
C	-3.230368	-0.305940	0.449115
C	-1.951388	-0.844984	-0.164149
C	-3.252029	-2.842381	0.954828
C	-3.870977	-2.044621	-1.352131
C	-4.001636	0.760017	-0.242586
C	-0.766137	-1.043402	0.687433
C	-3.617560	2.032718	-0.371846
C	1.621519	-1.200595	0.581696
C	-4.483047	3.040963	-1.063937
C	-2.319768	2.564030	0.153546
C	2.566309	-1.946776	-0.350799
C	2.262131	0.150974	0.791957
C	3.453691	0.231627	0.183105
C	3.741771	-1.015943	-0.532640
C	1.590883	1.202401	1.591943
C	4.392926	1.399870	0.163363
C	3.965184	2.419423	-0.787131
C	3.593597	3.256616	-1.565773
H	-3.182187	-0.210198	1.531679
H	-1.727499	-0.512452	-1.171475
H	-2.695344	-3.710727	0.595821
H	-4.288818	-3.155131	1.095924
H	-2.860338	-2.573150	1.933183
H	-3.787112	-1.241967	-2.085175
H	-4.933605	-2.245884	-1.199833
H	-3.427928	-2.939845	-1.792971
H	-4.969858	0.472436	-0.644101
H	1.503948	-1.716283	1.537016
H	2.105687	-2.150318	-1.319842
H	2.895924	-2.902843	0.057985
H	-4.721726	3.876316	-0.400361
H	-3.968915	3.471126	-1.927846
H	-5.421583	2.609251	-1.412006
H	-1.703413	1.801967	0.630154
H	-1.732759	3.021183	-0.649475
H	-2.500174	3.353040	0.890477
H	0.690547	1.558679	1.084023
H	2.233285	2.064939	1.760142
H	1.274410	0.811851	2.560473
H	4.471089	1.845244	1.158311
H	5.397702	1.060782	-0.100716
H	3.261536	4.001612	-2.253627

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	1.336500
O1	C12	1.431334
O2	C10	1.208565
O3	C18	1.211661
C4	C5	1.489203
C4	C6	1.523204
C4	C7	1.508712
C4	C8	1.509775
C5	H23	1.087857
C5	C9	1.486462
C5	C6	1.517383
C6	H24	1.084163
C6	C10	1.472882
C7	H26	1.092086
C7	H27	1.087697
C7	H25	1.092158
C8	H28	1.090248
C8	H29	1.092190
C8	H30	1.091814
C9	C11	1.335661
C9	H31	1.086909
C11	C14	1.497529
C11	C13	1.498204
C12	H32	1.091968
C12	C16	1.510408
C12	C15	1.522814
C13	H35	1.093213
C13	H36	1.093486
C13	H37	1.090127
C14	H38	1.089857
C14	H40	1.094601
C14	H39	1.094720
C15	H34	1.090786
C15	C18	1.510373
C15	H33	1.092083
C16	C17	1.340530
C16	C19	1.481908
C17	C20	1.499114
C17	C18	1.466871
C19	H41	1.093399
C19	H42	1.088551
C19	H43	1.091208
C20	C21	1.458043
C20	H45	1.092837
C20	H44	1.092881
C21	C22	1.202187
C22	H46	1.066971

Solvation input


CPCM Dielectric	-0.03117717Eh
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	-964.17242428	Eh
Nuclear Repulsion	1780.20695527	Eh
Electronic Energy	-2744.37937955	Eh
One Electron Energy	-4845.03819627	Eh
Two Electron Energy	2100.65881671	Eh
Potential Energy	-1923.92621514	Eh
Kinetic Energy	959.75379085	Eh
Virial Ratio	2.00460392
Dispersion correction	-0.022441362	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.20485	24.54336	-1.66149
y	6.11813	-5.48844	0.62969
z	-0.08298	0.51199	0.42901
μ [Debye]			4.64608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.17242428	Eh
Final Single Point Energy	-964.19486565
CPCM Dielectric	-0.03117717	Eh
Nuclear Repulsion	1780.20695527	Eh
Dispersion correction	-0.022441362	Eh

Report data

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