Prallethrin_RS_CONF92_octanol

Title:	Prallethrin_RS_CONF92_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405570
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_CONF92_octanol
O	-0.525000	-0.048659	0.868313
O	-1.429862	-0.848268	2.738058
O	3.695542	-1.870324	1.062826
C	-3.364001	0.343742	-0.160633
C	-2.948743	-1.012893	-0.631573
C	-2.814790	-0.659935	0.842371
C	-2.585091	1.573190	-0.558656
C	-4.845576	0.608293	-0.029066
C	-1.777128	-1.274915	-1.508911
C	-1.543021	-0.530786	1.575387
C	-1.722265	-0.974208	-2.808825
C	0.734102	0.080459	1.531994
C	-0.527527	-1.332917	-3.638596
C	-2.821838	-0.278260	-3.548728
C	1.456000	-1.243842	1.753017
C	1.635378	0.875352	0.625241
C	2.794754	0.241559	0.400612
C	2.788885	-1.066283	1.065543
C	1.217889	2.202951	0.112120
C	3.967102	0.733475	-0.395108
C	4.661564	1.835053	0.260011
C	5.223503	2.753660	0.793729
H	-3.776653	-1.699263	-0.797413
H	-3.565964	-1.107456	1.482907
H	-3.097134	2.069475	-1.385348
H	-2.532546	2.290241	0.262882
H	-1.573667	1.361948	-0.890964
H	-5.261528	0.946601	-0.980687
H	-5.395948	-0.283469	0.274158
H	-5.040630	1.386620	0.711744
H	-0.939091	-1.810525	-1.075135
H	0.593858	0.626585	2.469381
H	0.925092	-2.085603	1.302603
H	1.600100	-1.479579	2.807721
H	-0.095046	-0.445252	-4.107582
H	0.252804	-1.815514	-3.050381
H	-0.801990	-2.008193	-4.453214
H	-2.463690	0.652017	-3.996860
H	-3.175198	-0.898894	-4.376764
H	-3.680945	-0.041811	-2.923301
H	0.588237	2.726707	0.831792
H	0.631777	2.088381	-0.802298
H	2.070404	2.837000	-0.125323
H	4.670628	-0.086730	-0.553500
H	3.643245	1.053637	-1.388446
H	5.719247	3.560822	1.283002

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	1.429154
O1	C10	1.329950
O2	C10	1.210539
O3	C18	1.211824
C4	C7	1.508862
C4	C8	1.510749
C4	C6	1.521518
C4	C5	1.494885
C5	H23	1.088137
C5	C6	1.521523
C5	C9	1.486963
C6	C10	1.473563
C6	H24	1.083893
C7	H27	1.085371
C7	H26	1.091718
C7	H25	1.091745
C8	H29	1.090914
C8	H30	1.092080
C8	H28	1.092269
C9	C11	1.335369
C9	H31	1.085056
C11	C13	1.498196
C11	C14	1.496951
C12	H32	1.093900
C12	C15	1.524389
C12	C16	1.505442
C13	H36	1.089868
C13	H35	1.093132
C13	H37	1.093129
C14	H38	1.092935
C14	H40	1.088638
C14	H39	1.093478
C15	C18	1.510209
C15	H34	1.090292
C15	H33	1.092382
C16	C19	1.483277
C16	C17	1.340263
C17	C18	1.467180
C17	C20	1.499850
C19	H43	1.088659
C19	H42	1.092160
C19	H41	1.090280
C20	C21	1.457715
C20	H45	1.092752
C20	H44	1.092142
C21	C22	1.201861
C22	H46	1.066143

Solvation input


CPCM Dielectric	-0.03321977Eh
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	-964.16713057	Eh
Nuclear Repulsion	1827.97912055	Eh
Electronic Energy	-2792.14625111	Eh
One Electron Energy	-4940.22015630	Eh
Two Electron Energy	2148.07390519	Eh
Potential Energy	-1923.94750817	Eh
Kinetic Energy	959.78037760	Eh
Virial Ratio	2.00457058
Dispersion correction	-0.024664608	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.49830	17.72229	-1.77601
y	7.45171	-5.64353	1.80818
z	-18.44620	16.66177	-1.78443
μ [Debye]			7.87872

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16713057	Eh
Final Single Point Energy	-964.19179517
CPCM Dielectric	-0.03321977	Eh
Nuclear Repulsion	1827.97912055	Eh
Dispersion correction	-0.024664608	Eh

Report data

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