Allethrin_RS_CONF249_water

Title:	Allethrin_RS_CONF249_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453840
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_RS_CONF249_water
O	0.181830	0.906001	0.653131
O	0.714660	2.816884	1.664664
O	-4.051785	1.953658	-0.916242
C	2.872501	0.937055	-0.682564
C	3.107510	0.224325	0.608766
C	2.440160	1.592555	0.621912
C	1.872054	0.424962	-1.691485
C	4.069519	1.587523	-1.335593
C	2.403746	-1.015162	1.030254
C	1.047510	1.837044	1.030130
C	2.576248	-2.213872	0.467480
C	-1.189371	1.061177	1.027228
C	3.466908	-2.459158	-0.710804
C	1.876551	-3.429754	0.993651
C	-1.931908	2.141061	0.249315
C	-1.886132	-0.224423	0.673020
C	-2.994557	-0.008502	-0.052868
C	-3.129967	1.424317	-0.325811
C	-1.352454	-1.530608	1.127442
C	-3.952990	-1.034449	-0.567957
C	-3.393971	-1.732663	-1.772669
C	-3.136809	-3.033436	-1.834075
H	4.131801	0.286302	0.970530
H	3.077879	2.403263	0.953962
H	2.408770	-0.093658	-2.487687
H	1.149998	-0.276754	-1.284172
H	1.325332	1.247814	-2.155461
H	3.764435	2.422301	-1.969339
H	4.779680	1.967534	-0.600444
H	4.595532	0.867457	-1.966092
H	1.759357	-0.945928	1.901518
H	-1.251618	1.225106	2.107150
H	3.995761	-1.568329	-1.044578
H	2.894249	-2.849874	-1.555671
H	4.213972	-3.219788	-0.469554
H	1.255232	-3.887381	0.219399
H	1.239943	-3.203843	1.848639
H	2.597002	-4.192380	1.300421
H	-1.327692	2.532956	-0.572831
H	-2.238770	2.987331	0.863362
H	-0.580191	-1.884052	0.439298
H	-0.893362	-1.451526	2.113310
H	-2.127271	-2.294953	1.163584
H	-4.894953	-0.544972	-0.829560
H	-4.179724	-1.765122	0.211425
H	-3.187936	-1.104854	-2.634440
H	-2.730385	-3.486897	-2.728871
H	-3.327110	-3.693321	-0.995421

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	1.429762
O1	C10	1.326036
O2	C10	1.213882
O3	C18	1.215960
C4	C5	1.493568
C4	C6	1.522582
C4	C7	1.510316
C4	C8	1.510764
C5	H23	1.088065
C5	C6	1.522361
C5	C9	1.486359
C6	H24	1.083601
C6	C10	1.471697
C7	H26	1.086128
C7	H25	1.091315
C7	H27	1.091450
C8	H28	1.091588
C8	H30	1.092114
C8	H29	1.090496
C9	C11	1.335431
C9	H31	1.085878
C11	C14	1.498266
C11	C13	1.497262
C12	C16	1.504562
C12	H32	1.094065
C12	C15	1.524027
C13	H33	1.088424
C13	H35	1.093098
C13	H34	1.092885
C14	H38	1.093049
C14	H37	1.089638
C14	H36	1.093127
C15	H39	1.092970
C15	C18	1.509913
C15	H40	1.089675
C16	C17	1.342439
C16	C19	1.482373
C17	C18	1.464856
C17	C20	1.495486
C19	H42	1.090392
C19	H41	1.093094
C19	H43	1.088977
C20	H45	1.092121
C20	C21	1.500445
C20	H44	1.093306
C21	H46	1.085930
C21	C22	1.327371
C22	H47	1.082343
C22	H48	1.083976

Solvation input


CPCM Dielectric	-0.03748092Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.41255098	Eh
Nuclear Repulsion	1885.60410339	Eh
Electronic Energy	-2851.01665436	Eh
One Electron Energy	-5056.87899144	Eh
Two Electron Energy	2205.86233707	Eh
Potential Energy	-1926.42256755	Eh
Kinetic Energy	961.01001657	Eh
Virial Ratio	2.00458115
Dispersion correction	-0.026999370	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.44244	-13.54792	1.89452
y	-19.54630	17.00124	-2.54506
z	-6.85001	7.04428	0.19428
μ [Debye]			8.07966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41255098	Eh
Final Single Point Energy	-965.43955035
CPCM Dielectric	-0.03748092	Eh
Nuclear Repulsion	1885.60410339	Eh
Dispersion correction	-0.026999370	Eh

Report data

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