Prallethrin_RS_CONF10_octanol

Title:	Prallethrin_RS_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416569
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_RS_CONF10_octanol
O	-0.277233	-0.534858	1.178837
O	-1.254544	1.355074	0.482578
O	3.924577	-1.054916	3.046217
C	-3.870750	-0.301733	0.338321
C	-3.192762	-0.522246	-0.968761
C	-2.417442	-0.736085	0.341169
C	-4.285308	1.077470	0.787925
C	-4.839277	-1.370547	0.790493
C	-2.856717	0.573930	-1.907507
C	-1.299339	0.162097	0.662863
C	-2.062972	0.437164	-2.973480
C	0.933800	0.144154	1.510566
C	-1.810509	1.578503	-3.909779
C	-1.365277	-0.842106	-3.324688
C	1.584243	-0.499914	2.726357
C	1.952296	0.001404	0.404751
C	3.128097	-0.438532	0.877188
C	3.021246	-0.710142	2.315340
C	1.624281	0.370534	-0.992367
C	4.404607	-0.637017	0.114182
C	4.975314	0.618698	-0.358464
C	5.434536	1.657414	-0.751725
H	-3.425998	-1.468137	-1.448799
H	-2.241436	-1.771736	0.607571
H	-4.305421	1.131423	1.878178
H	-3.644016	1.878341	0.432769
H	-5.297089	1.284239	0.433325
H	-4.533321	-2.365793	0.465041
H	-4.924277	-1.387830	1.878926
H	-5.834397	-1.181079	0.382705
H	-3.316147	1.541416	-1.732852
H	0.732749	1.203823	1.685390
H	1.135436	-1.472466	2.944731
H	1.513265	0.104300	3.630882
H	-2.076260	1.313784	-4.936921
H	-2.373894	2.470605	-3.635983
H	-0.749228	1.841951	-3.925728
H	-1.363778	-1.569352	-2.513962
H	-1.834144	-1.315348	-4.192864
H	-0.326195	-0.653050	-3.604982
H	2.470541	0.244239	-1.664738
H	1.292624	1.409373	-1.050377
H	0.803511	-0.243738	-1.371302
H	5.134832	-1.144493	0.749323
H	4.235424	-1.297647	-0.740564
H	5.842203	2.578140	-1.103834

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	1.427481
O1	C10	1.340401
O2	C10	1.207354
O3	C18	1.212047
C4	C7	1.508709
C4	C6	1.516830
C4	C5	1.488878
C4	C8	1.511578
C5	C6	1.537129
C5	H23	1.086069
C5	C9	1.481814
C6	H24	1.083753
C6	C10	1.469820
C7	H26	1.085719
C7	H27	1.091877
C7	H25	1.091772
C8	H28	1.090891
C8	H30	1.091995
C8	H29	1.091884
C9	H31	1.085177
C9	C11	1.336052
C11	C13	1.497681
C11	C14	1.498885
C12	C16	1.510145
C12	H32	1.092650
C12	C15	1.521857
C13	H35	1.093490
C13	H36	1.090052
C13	H37	1.093607
C14	H39	1.094314
C14	H38	1.089112
C14	H40	1.092702
C15	C18	1.509340
C15	H33	1.093148
C15	H34	1.090082
C16	C19	1.481820
C16	C17	1.341361
C17	C18	1.467471
C17	C20	1.500351
C19	H41	1.088205
C19	H42	1.092038
C19	H43	1.092971
C20	H45	1.093456
C20	H44	1.092778
C20	C21	1.458054
C21	C22	1.201861
C22	H46	1.066728

Solvation input


CPCM Dielectric	-0.03160122Eh
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	-964.17011475	Eh
Nuclear Repulsion	1797.05767482	Eh
Electronic Energy	-2761.22778958	Eh
One Electron Energy	-4878.90132904	Eh
Two Electron Energy	2117.67353947	Eh
Potential Energy	-1923.93235757	Eh
Kinetic Energy	959.76224281	Eh
Virial Ratio	2.00459267
Dispersion correction	-0.023174708	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.90025	20.17943	-1.72081
y	0.74606	-1.37100	-0.62494
z	-16.21109	14.72470	-1.48640
μ [Debye]			5.99407

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.17011475	Eh
Final Single Point Energy	-964.19328946
CPCM Dielectric	-0.03160122	Eh
Nuclear Repulsion	1797.05767482	Eh
Dispersion correction	-0.023174708	Eh

Report data

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