Prallethrin_RS_CONF7_octanol

Title:	Prallethrin_RS_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445684
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_CONF7_octanol
O	-0.261907	-0.499418	1.169595
O	-1.263852	1.356037	0.412703
O	3.918232	-0.872903	3.130588
C	-3.855018	-0.360530	0.353722
C	-3.203074	-0.556881	-0.970105
C	-2.390462	-0.757074	0.318468
C	-4.290107	1.006651	0.819284
C	-4.783136	-1.455538	0.827523
C	-2.927816	0.555384	-1.910740
C	-1.289898	0.167930	0.624673
C	-2.132747	0.466409	-2.980625
C	0.944183	0.200446	1.474966
C	-1.952830	1.623553	-3.915007
C	-1.358907	-0.765242	-3.339043
C	1.578569	-0.352910	2.742742
C	1.974999	-0.025141	0.395242
C	3.145006	-0.428186	0.912241
C	3.022181	-0.589007	2.365455
C	1.656587	0.231938	-1.028321
C	4.428393	-0.689117	0.179949
C	5.016275	0.525380	-0.372107
C	5.490967	1.523119	-0.844914
H	-3.422346	-1.506179	-1.450306
H	-2.183442	-1.788579	0.578189
H	-5.310004	1.198153	0.479344
H	-4.296956	1.051879	1.910099
H	-3.667906	1.821935	0.462391
H	-5.796520	-1.284842	0.458219
H	-4.466495	-2.439812	0.479763
H	-4.828136	-1.486443	1.918058
H	-3.439827	1.495732	-1.732873
H	0.743399	1.270219	1.569054
H	1.129578	-1.309217	3.023298
H	1.494309	0.314449	3.600441
H	-0.907594	1.943362	-3.944435
H	-2.218784	1.348520	-4.939312
H	-2.558951	2.483276	-3.629290
H	-0.308943	-0.521629	-3.520175
H	-1.393510	-1.536779	-2.571667
H	-1.734163	-1.202962	-4.268532
H	0.844733	-0.418350	-1.362480
H	2.509273	0.062206	-1.682527
H	1.315032	1.259551	-1.169800
H	5.146317	-1.156086	0.858542
H	4.263008	-1.407312	-0.627686
H	5.914354	2.416921	-1.244691

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	1.427485
O1	C10	1.341290
O2	C10	1.207149
O3	C18	1.211995
C4	C7	1.508388
C4	C6	1.517700
C4	C8	1.511599
C4	C5	1.488658
C5	C6	1.536501
C5	H23	1.086204
C5	C9	1.482462
C6	H24	1.083658
C6	C10	1.469910
C7	H27	1.085907
C7	H25	1.091981
C7	H26	1.091774
C8	H29	1.090868
C8	H28	1.092003
C8	H30	1.091901
C9	H31	1.085378
C9	C11	1.335929
C11	C13	1.498140
C11	C14	1.498084
C12	C16	1.509727
C12	H32	1.092511
C12	C15	1.521810
C13	H36	1.093424
C13	H37	1.090019
C13	H35	1.093463
C14	H40	1.093785
C14	H39	1.088730
C14	H38	1.092969
C15	C18	1.510663
C15	H33	1.093082
C15	H34	1.090007
C16	C19	1.481218
C16	C17	1.341137
C17	C18	1.467236
C17	C20	1.500473
C19	H42	1.088057
C19	H43	1.092092
C19	H41	1.092540
C20	H45	1.093357
C20	H44	1.092686
C20	C21	1.457866
C21	C22	1.201816
C22	H46	1.066752

Solvation input


CPCM Dielectric	-0.03186156Eh
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	-964.17023125	Eh
Nuclear Repulsion	1794.97738336	Eh
Electronic Energy	-2759.14761461	Eh
One Electron Energy	-4874.73208646	Eh
Two Electron Energy	2115.58447184	Eh
Potential Energy	-1923.93299494	Eh
Kinetic Energy	959.76276368	Eh
Virial Ratio	2.00459225
Dispersion correction	-0.023097056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.98986	20.29769	-1.69216
y	0.25400	-0.97932	-0.72532
z	-16.16731	14.67240	-1.49491
μ [Debye]			6.02801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.17023125	Eh
Final Single Point Energy	-964.19332831
CPCM Dielectric	-0.03186156	Eh
Nuclear Repulsion	1794.97738336	Eh
Dispersion correction	-0.023097056	Eh

Report data

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