Prallethrin_RR_CONF77_octanol

Title:	Prallethrin_RR_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405698
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_CONF77_octanol
O	0.112920	-1.382425	-0.666935
O	0.180448	0.652718	0.255333
O	3.856737	1.063737	-2.230005
C	-2.457288	-0.412386	1.640647
C	-2.780583	0.565678	0.565248
C	-1.861582	-0.598026	0.248705
C	-1.581924	0.020469	2.790906
C	-3.491703	-1.438905	2.035378
C	-4.124183	0.640769	-0.066415
C	-0.438608	-0.344328	-0.031850
C	-4.348715	0.936340	-1.349338
C	1.489234	-1.330444	-1.038844
C	-5.738612	1.010204	-1.903969
C	-3.255107	1.212661	-2.334580
C	1.858517	-0.309943	-2.111221
C	2.433001	-1.059427	0.103876
C	3.392545	-0.192337	-0.250465
C	3.147826	0.301386	-1.607775
C	2.285696	-1.748506	1.408081
C	4.545708	0.268375	0.590155
C	4.099363	1.046294	1.740297
C	3.704182	1.665598	2.691613
H	-2.258178	1.515790	0.653749
H	-2.293581	-1.411265	-0.323586
H	-0.889206	0.816375	2.526406
H	-1.001402	-0.818903	3.179969
H	-2.205159	0.391332	3.607381
H	-3.013286	-2.315904	2.475470
H	-4.090403	-1.780442	1.190724
H	-4.174985	-1.029331	2.782673
H	-4.979276	0.463194	0.580317
H	1.679398	-2.343476	-1.401429
H	1.109507	0.475710	-2.227145
H	2.003010	-0.762244	-3.092801
H	-5.865879	0.311630	-2.735264
H	-6.495204	0.781302	-1.153336
H	-5.950498	2.005474	-2.303748
H	-2.261077	1.210122	-1.890629
H	-3.264449	0.473385	-3.140227
H	-3.403086	2.185697	-2.810291
H	1.667432	-1.150957	2.083407
H	3.247669	-1.892885	1.899547
H	1.802445	-2.719432	1.299505
H	5.125714	-0.589574	0.942802
H	5.228555	0.870721	-0.013587
H	3.373247	2.226755	3.536475

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	1.426625
O1	C10	1.336099
O2	C10	1.208224
O3	C18	1.212808
C4	C8	1.509824
C4	C6	1.525395
C4	C7	1.508881
C4	C5	1.489165
C5	C9	1.486572
C5	H23	1.087866
C5	C6	1.516235
C6	H24	1.084204
C6	C10	1.472389
C7	H25	1.087789
C7	H27	1.092059
C7	H26	1.092209
C8	H30	1.092280
C8	H28	1.091646
C8	H29	1.090197
C9	H31	1.086729
C9	C11	1.335540
C11	C13	1.498294
C11	C14	1.497676
C12	C15	1.525708
C12	C16	1.506637
C12	H32	1.092641
C13	H37	1.093289
C13	H36	1.090081
C13	H35	1.093277
C14	H38	1.088666
C14	H40	1.093160
C14	H39	1.093473
C15	H33	1.091652
C15	C18	1.513109
C15	H34	1.090392
C16	C19	1.482390
C16	C17	1.340943
C17	C18	1.464903
C17	C20	1.499561
C19	H42	1.089851
C19	H41	1.093335
C19	H43	1.089962
C20	C21	1.458495
C20	H45	1.092522
C20	H44	1.094003
C21	C22	1.201960
C22	H46	1.066868

Solvation input


CPCM Dielectric	-0.03367489Eh
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	-964.16958637	Eh
Nuclear Repulsion	1809.95186003	Eh
Electronic Energy	-2774.12144639	Eh
One Electron Energy	-4905.22355896	Eh
Two Electron Energy	2131.10211257	Eh
Potential Energy	-1923.93407250	Eh
Kinetic Energy	959.76448614	Eh
Virial Ratio	2.00458977
Dispersion correction	-0.023475864	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.31683	23.64569	-1.67114
y	-3.26941	0.95033	-2.31908
z	5.20728	-4.53054	0.67674
μ [Debye]			7.46651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16958637	Eh
Final Single Point Energy	-964.19306223
CPCM Dielectric	-0.03367489	Eh
Nuclear Repulsion	1809.95186003	Eh
Dispersion correction	-0.023475864	Eh

Report data

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