Allethrin_RS_CONF196_water

Title:	Allethrin_RS_CONF196_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453817
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_CONF196_water
O	-0.024547	0.903031	0.708470
O	1.101177	2.373312	-0.534758
O	-2.790791	-1.081931	-2.077535
C	3.696577	1.089899	0.543573
C	3.021917	-0.174348	0.108075
C	2.265624	0.867209	0.944628
C	4.115581	2.138804	-0.458817
C	4.685081	0.956744	1.680032
C	2.608834	-0.423478	-1.295959
C	1.098381	1.491257	0.291625
C	1.696236	-1.328058	-1.665941
C	-1.261944	1.305394	0.102382
C	0.956353	-2.204881	-0.703127
C	1.334515	-1.526273	-3.106003
C	-1.423461	0.775456	-1.317209
C	-2.342389	0.618903	0.898675
C	-3.013290	-0.280853	0.163100
C	-2.460635	-0.313215	-1.195201
C	-2.538467	0.948805	2.329236
C	-4.103067	-1.200262	0.616050
C	-3.535403	-2.378042	1.352791
C	-3.824521	-2.685366	2.611440
H	3.281287	-1.062095	0.676836
H	2.085006	0.579864	1.975177
H	4.116303	3.129054	-0.000508
H	5.136275	1.931727	-0.785477
H	3.494177	2.187827	-1.347959
H	4.787505	1.899970	2.219972
H	4.379814	0.194141	2.397741
H	5.671059	0.681893	1.301040
H	3.087078	0.166473	-2.071878
H	-1.361702	2.391706	0.163364
H	-0.123117	-2.114129	-0.852742
H	1.170385	-1.984058	0.341154
H	1.200496	-3.256168	-0.880267
H	1.534516	-2.552376	-3.424813
H	1.883445	-0.854055	-3.764864
H	0.265125	-1.358971	-3.262008
H	-0.500958	0.396484	-1.758340
H	-1.802217	1.551127	-1.986400
H	-1.696442	0.588384	2.925336
H	-2.579689	2.030988	2.469118
H	-3.447243	0.509908	2.736112
H	-4.663809	-1.547976	-0.256225
H	-4.808848	-0.666266	1.255718
H	-2.833689	-2.994457	0.797355
H	-3.381175	-3.544102	3.099298
H	-4.518057	-2.093855	3.198961

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	1.435406
O1	C10	1.334443
O2	C10	1.208693
O3	C18	1.215911
C4	C8	1.512088
C4	C6	1.502685
C4	C7	1.510150
C4	C5	1.497713
C5	C9	1.484592
C5	H23	1.085752
C5	C6	1.535136
C6	H24	1.084998
C6	C10	1.475908
C7	H25	1.091166
C7	H26	1.091514
C7	H27	1.085873
C8	H28	1.091651
C8	H30	1.091481
C8	H29	1.090806
C9	C11	1.337156
C9	H31	1.085730
C11	C13	1.497750
C11	C14	1.497969
C12	H32	1.092586
C12	C15	1.523864
C12	C16	1.507552
C13	H34	1.088621
C13	H35	1.093704
C13	H33	1.093561
C14	H36	1.092944
C14	H37	1.089633
C14	H38	1.093582
C15	H40	1.092217
C15	H39	1.090517
C15	C18	1.508582
C16	C17	1.341916
C16	C19	1.481144
C17	C18	1.466784
C17	C20	1.496025
C19	H41	1.092815
C19	H42	1.091964
C19	H43	1.088142
C20	H44	1.093709
C20	H45	1.091995
C20	C21	1.500732
C21	H46	1.086683
C21	C22	1.327492
C22	H47	1.082584
C22	H48	1.084462

Solvation input


CPCM Dielectric	-0.03527583Eh
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	-965.41309774	Eh
Nuclear Repulsion	1892.76414257	Eh
Electronic Energy	-2858.17724031	Eh
One Electron Energy	-5072.12916156	Eh
Two Electron Energy	2213.95192125	Eh
Potential Energy	-1926.40817916	Eh
Kinetic Energy	960.99508142	Eh
Virial Ratio	2.00459734
Dispersion correction	-0.026734974	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.13251	-9.88573	0.24678
y	-5.51012	5.77928	0.26917
z	5.01528	-2.79389	2.22138
μ [Debye]			5.72209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41309774	Eh
Final Single Point Energy	-965.43983272
CPCM Dielectric	-0.03527583	Eh
Nuclear Repulsion	1892.76414257	Eh
Dispersion correction	-0.026734974	Eh

Report data

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