Allethrin_RR_CONF50_octanol

Title:	Allethrin_RR_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453540
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RR_CONF50_octanol
O	-0.120276	0.655229	-0.259757
O	1.084908	0.356496	-2.115118
O	-3.618147	-2.295126	-0.972891
C	3.314303	1.754745	-0.357573
C	3.547300	0.284808	-0.420309
C	2.175962	0.797724	-0.027956
C	3.848401	2.532506	0.820991
C	3.297073	2.552862	-1.637879
C	4.381658	-0.433250	0.578281
C	1.032154	0.584437	-0.928928
C	4.109355	-1.641497	1.078332
C	-1.328705	0.436067	-0.990714
C	5.016378	-2.294821	2.075722
C	2.893238	-2.434619	0.707804
C	-1.594924	-1.025041	-1.314208
C	-2.469343	0.855829	-0.105584
C	-3.417134	-0.101333	-0.002666
C	-2.983631	-1.281982	-0.776766
C	-2.459573	2.213613	0.488589
C	-4.671030	0.020815	0.724560
C	-5.577243	-0.937766	0.942312
C	-6.837166	-0.718259	1.704476
H	3.587292	-0.117366	-1.430472
H	1.928367	0.737841	1.025935
H	4.882364	2.837565	0.645408
H	3.261518	3.439353	0.979626
H	3.824079	1.959160	1.747990
H	2.998914	1.967659	-2.504995
H	2.622583	3.407998	-1.559235
H	4.296879	2.943477	-1.838898
H	5.291874	0.065458	0.900708
H	-1.324262	1.054504	-1.893940
H	5.860536	-1.659756	2.344802
H	4.475624	-2.543159	2.993011
H	5.413491	-3.236883	1.688222
H	3.169371	-3.453542	0.425728
H	2.215915	-2.526070	1.561440
H	2.331176	-2.004258	-0.119022
H	-0.891106	-1.686308	-0.801193
H	-1.540970	-1.254028	-2.378393
H	-3.388079	2.463954	0.995610
H	-2.279963	2.963694	-0.284323
H	-1.649234	2.313438	1.213126
H	-4.876338	1.005038	1.135776
H	-5.420198	-1.939375	0.562296
H	-7.710596	-0.939282	1.085867
H	-6.895749	-1.390579	2.564061
H	-6.928795	0.305722	2.067062

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	1.334502
O1	C12	1.429206
O2	C10	1.209044
O3	C18	1.211419
C4	C6	1.523272
C4	C7	1.509697
C4	C8	1.508798
C4	C5	1.489610
C5	C6	1.515781
C5	H23	1.088013
C5	C9	1.486251
C6	H24	1.084240
C6	C10	1.471577
C7	H27	1.090250
C7	H25	1.092232
C7	H26	1.091773
C8	H30	1.092063
C8	H29	1.091961
C8	H28	1.087774
C9	H31	1.086813
C9	C11	1.335687
C11	C13	1.498102
C11	C14	1.498424
C12	H32	1.094669
C12	C16	1.503566
C12	C15	1.519986
C13	H33	1.090098
C13	H35	1.093314
C13	H34	1.093392
C14	H36	1.092712
C14	H38	1.088469
C14	H37	1.093537
C15	H40	1.089879
C15	H39	1.093535
C15	C18	1.511082
C16	C19	1.482132
C16	C17	1.350947
C17	C18	1.476851
C17	C20	1.454659
C19	H43	1.091590
C19	H41	1.087136
C19	H42	1.091913
C20	C21	1.336980
C20	H44	1.086253
C21	H45	1.082726
C21	C22	1.488786
C22	H48	1.090138
C22	H46	1.092890
C22	H47	1.092855

Solvation input


CPCM Dielectric	-0.02694056Eh
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	-965.43644848	Eh
Nuclear Repulsion	1782.33588381	Eh
Electronic Energy	-2747.77233229	Eh
One Electron Energy	-4851.10745806	Eh
Two Electron Energy	2103.33512577	Eh
Potential Energy	-1926.44098905	Eh
Kinetic Energy	961.00454057	Eh
Virial Ratio	2.00461175
Dispersion correction	-0.021787578	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.53684	-11.81032	0.72651
y	4.54849	-2.79610	1.75238
z	11.32745	-9.82495	1.50251
μ [Debye]			6.15105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43644848	Eh
Final Single Point Energy	-965.45823606
CPCM Dielectric	-0.02694056	Eh
Nuclear Repulsion	1782.33588381	Eh
Dispersion correction	-0.021787578	Eh

Report data

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