Allethrin_RS_CONF179_water

Title:	Allethrin_RS_CONF179_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453808
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_CONF179_water
O	-0.053091	0.846121	0.474442
O	1.265098	1.183707	-1.293448
O	-3.507488	-1.557099	-1.316470
C	3.622364	1.233693	0.743588
C	3.412260	-0.200872	0.412678
C	2.219736	0.662189	0.847227
C	3.991099	2.231524	-0.325732
C	4.265977	1.541063	2.075700
C	3.535975	-0.732191	-0.967598
C	1.145332	0.936389	-0.114706
C	2.887915	-1.803972	-1.430609
C	-1.206796	1.010425	-0.356123
C	1.907347	-2.587955	-0.615588
C	3.094368	-2.298526	-2.828923
C	-1.496920	-0.200268	-1.236166
C	-2.397899	1.130088	0.557626
C	-3.348985	0.230936	0.259332
C	-2.881157	-0.638371	-0.824752
C	-2.424682	2.172035	1.610305
C	-4.676549	0.020700	0.911794
C	-4.578540	-1.044238	1.964577
C	-5.173672	-2.228406	1.898683
H	3.698471	-0.900217	1.193669
H	1.867662	0.482303	1.855942
H	3.631133	3.226730	-0.059803
H	5.078340	2.288478	-0.404635
H	3.605722	1.991501	-1.312119
H	3.979603	2.532889	2.430037
H	3.982508	0.817866	2.841151
H	5.353751	1.521119	1.986241
H	4.224838	-0.219206	-1.632424
H	-1.104116	1.926841	-0.944189
H	2.269285	-3.606446	-0.452868
H	0.956363	-2.682614	-1.145499
H	1.705400	-2.147121	0.358902
H	3.824791	-1.700625	-3.373403
H	2.155914	-2.279464	-3.388931
H	3.434888	-3.337030	-2.833548
H	-0.789409	-1.016365	-1.068948
H	-1.473865	0.035299	-2.300658
H	-2.110800	3.135851	1.205226
H	-3.411499	2.286133	2.054383
H	-1.726050	1.926006	2.413055
H	-5.416928	-0.263475	0.161012
H	-5.019758	0.953867	1.364074
H	-3.953614	-0.803524	2.819720
H	-5.061252	-2.960145	2.687929
H	-5.801023	-2.507097	1.059892

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	1.338455
O1	C12	1.431038
O2	C10	1.210348
O3	C18	1.215787
C4	C5	1.487152
C4	C6	1.518131
C4	C7	1.508336
C4	C8	1.511038
C5	C6	1.534868
C5	C9	1.484172
C5	H23	1.086714
C6	H24	1.083430
C6	C10	1.467939
C7	H25	1.091205
C7	H26	1.091587
C7	H27	1.085857
C8	H29	1.090543
C8	H30	1.091629
C8	H28	1.091459
C9	C11	1.335318
C9	H31	1.086130
C11	C13	1.496797
C11	C14	1.497494
C12	C16	1.505982
C12	H32	1.093702
C12	C15	1.524607
C13	H33	1.093069
C13	H35	1.088461
C13	H34	1.092766
C14	H38	1.092916
C14	H37	1.093009
C14	H36	1.089707
C15	H40	1.090489
C15	H39	1.092954
C15	C18	1.509075
C16	C19	1.481386
C16	C17	1.342393
C17	C20	1.494099
C17	C18	1.466218
C19	H41	1.091582
C19	H43	1.092257
C19	H42	1.088132
C20	C21	1.500683
C20	H44	1.092058
C20	H45	1.092314
C21	H46	1.086161
C21	C22	1.326943
C22	H47	1.082123
C22	H48	1.083886

Solvation input


CPCM Dielectric	-0.03899290Eh
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	-965.41590361	Eh
Nuclear Repulsion	1835.99241538	Eh
Electronic Energy	-2801.40831899	Eh
One Electron Energy	-4958.78057342	Eh
Two Electron Energy	2157.37225442	Eh
Potential Energy	-1926.42783374	Eh
Kinetic Energy	961.01193013	Eh
Virial Ratio	2.00458264
Dispersion correction	-0.023878523	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.00113	-12.07252	0.92861
y	-1.16747	2.59105	1.42358
z	4.94803	-2.97902	1.96901
μ [Debye]			6.61156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41590361	Eh
Final Single Point Energy	-965.43978213
CPCM Dielectric	-0.0389929	Eh
Nuclear Repulsion	1835.99241538	Eh
Dispersion correction	-0.023878523	Eh

Report data

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