Prallethrin_RR_CONF54_octanol

Title:	Prallethrin_RR_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416666
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_CONF54_octanol
O	0.493709	-1.104169	-0.130798
O	-0.684355	-1.111716	1.775102
O	5.020001	-1.458089	-0.852472
C	-3.113964	-1.627896	-0.125852
C	-3.035179	-0.166171	0.181249
C	-1.798869	-0.897647	-0.332083
C	-3.293199	-2.592002	1.021759
C	-3.797109	-2.096421	-1.389484
C	-3.666350	0.873040	-0.652409
C	-0.644247	-1.052595	0.569011
C	-4.106466	2.066469	-0.238168
C	1.744446	-1.197097	0.556755
C	-4.752712	3.017903	-1.200483
C	-4.023266	2.575036	1.169345
C	2.730673	-2.015856	-0.264483
C	2.376442	0.168477	0.679316
C	3.618767	0.181992	0.175448
C	3.951334	-1.133666	-0.381954
C	1.653349	1.295262	1.313699
C	4.576977	1.334837	0.143123
C	4.193022	2.335046	-0.845705
C	3.857264	3.155192	-1.657665
H	-2.991328	0.050034	1.243078
H	-1.536822	-0.718918	-1.368894
H	-2.797822	-3.543498	0.816831
H	-4.356621	-2.800307	1.156286
H	-2.914898	-2.211985	1.967687
H	-3.479788	-3.111649	-1.635448
H	-3.576210	-1.471693	-2.254183
H	-4.881015	-2.112765	-1.258141
H	-3.782855	0.636926	-1.705966
H	1.595507	-1.628283	1.549047
H	2.343147	-2.221989	-1.265177
H	2.980823	-2.973804	0.192156
H	-4.186975	3.950980	-1.270519
H	-4.836832	2.599985	-2.203736
H	-5.757010	3.292275	-0.865935
H	-5.020201	2.652156	1.612009
H	-3.416194	1.958415	1.829386
H	-3.603104	3.583667	1.185691
H	0.791754	1.592031	0.709948
H	2.284965	2.173082	1.437244
H	1.268344	1.006748	2.293352
H	4.636237	1.807951	1.126754
H	5.582484	0.971421	-0.082060
H	3.560917	3.882604	-2.379450

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	1.336913
O1	C12	1.430282
O2	C10	1.208205
O3	C18	1.211894
C4	C5	1.495713
C4	C7	1.509515
C4	C6	1.518311
C4	C8	1.510950
C5	H23	1.084504
C5	C6	1.525460
C5	C9	1.474219
C6	H24	1.084246
C6	C10	1.472797
C7	H26	1.091950
C7	H27	1.087338
C7	H25	1.092126
C8	H29	1.089397
C8	H30	1.091957
C8	H28	1.091732
C9	C11	1.337748
C9	H31	1.085958
C11	C14	1.498885
C11	C13	1.499637
C12	H32	1.092130
C12	C16	1.509713
C12	C15	1.522315
C13	H35	1.093433
C13	H37	1.093534
C13	H36	1.090068
C14	H40	1.092767
C14	H39	1.088307
C14	H38	1.093516
C15	H34	1.090302
C15	C18	1.510653
C15	H33	1.092729
C16	C17	1.340685
C16	C19	1.481536
C17	C20	1.499421
C17	C18	1.467056
C19	H41	1.093130
C19	H42	1.088471
C19	H43	1.091416
C20	C21	1.457951
C20	H45	1.092622
C20	H44	1.093105
C21	C22	1.201937
C22	H46	1.066735

Solvation input


CPCM Dielectric	-0.03127779Eh
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	-964.17396532	Eh
Nuclear Repulsion	1752.63169603	Eh
Electronic Energy	-2716.80566136	Eh
One Electron Energy	-4789.95523589	Eh
Two Electron Energy	2073.14957454	Eh
Potential Energy	-1923.93202040	Eh
Kinetic Energy	959.75805507	Eh
Virial Ratio	2.00460107
Dispersion correction	-0.020932608	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.22770	28.30651	-1.92119
y	6.90071	-6.21896	0.68175
z	0.92944	-0.62569	0.30375
μ [Debye]			5.23883

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.17396532	Eh
Final Single Point Energy	-964.19489793
CPCM Dielectric	-0.03127779	Eh
Nuclear Repulsion	1752.63169603	Eh
Dispersion correction	-0.020932608	Eh

Report data

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