Allethrin_RR_CONF164_water

Title:	Allethrin_RR_CONF164_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453573
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_CONF164_water
O	-0.158552	0.557362	-0.196516
O	1.044206	0.435048	-2.073709
O	-3.318073	-2.718341	-0.832421
C	3.230213	1.844096	-0.275575
C	3.515705	0.389932	-0.410214
C	2.130332	0.833326	0.023844
C	3.754308	2.582779	0.931829
C	3.166929	2.702892	-1.514340
C	4.389138	-0.344092	0.541540
C	0.990654	0.601061	-0.875013
C	4.170353	-1.588951	0.973065
C	-1.349764	0.264424	-0.933120
C	5.109458	-2.260691	1.927216
C	2.981584	-2.406159	0.566657
C	-1.478456	-1.208958	-1.299545
C	-2.524085	0.557237	-0.035276
C	-3.366502	-0.493094	0.040523
C	-2.801515	-1.625401	-0.708373
C	-2.669683	1.891107	0.594768
C	-4.639617	-0.627610	0.735258
C	-5.544547	0.338899	0.905042
C	-6.837127	0.153549	1.620370
H	3.552498	0.035170	-1.437828
H	1.898989	0.715563	1.076298
H	3.757985	1.966231	1.830402
H	4.776329	2.924434	0.757308
H	3.143700	3.463562	1.136988
H	2.892921	2.148220	-2.408558
H	2.454282	3.520072	-1.389232
H	4.146340	3.148881	-1.697006
H	5.278974	0.175668	0.886546
H	-1.398951	0.908659	-1.815920
H	5.532131	-3.167732	1.487878
H	5.933636	-1.611089	2.220857
H	4.584983	-2.573298	2.833815
H	3.291207	-3.405356	0.251864
H	2.304042	-2.547164	1.413347
H	2.409912	-1.963132	-0.247160
H	-0.677932	-1.809418	-0.860302
H	-1.466795	-1.387019	-2.374800
H	-3.297983	1.853601	1.483557
H	-3.134345	2.590390	-0.105330
H	-1.703238	2.313205	0.867943
H	-4.865445	-1.620942	1.114396
H	-5.365175	1.325845	0.490093
H	-7.681357	0.383600	0.967026
H	-6.957225	-0.864642	1.988913
H	-6.912867	0.835497	2.470282

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	1.335269
O1	C12	1.430868
O2	C10	1.211322
O3	C18	1.215211
C4	C7	1.509355
C4	C6	1.523498
C4	C8	1.508666
C4	C5	1.488028
C5	C6	1.517980
C5	H23	1.087750
C5	C9	1.485770
C6	H24	1.083996
C6	C10	1.469951
C7	H26	1.091656
C7	H25	1.089761
C7	H27	1.091197
C8	H30	1.091567
C8	H29	1.091467
C8	H28	1.087367
C9	H31	1.086733
C9	C11	1.335573
C11	C13	1.497851
C11	C14	1.498722
C12	C15	1.523707
C12	C16	1.506948
C12	H32	1.093981
C13	H34	1.089714
C13	H33	1.092883
C13	H35	1.093032
C14	H36	1.092408
C14	H38	1.088752
C14	H37	1.093540
C15	H40	1.089961
C15	C18	1.507778
C15	H39	1.092852
C16	C19	1.482351
C16	C17	1.348557
C17	C20	1.456562
C17	C18	1.470433
C19	H41	1.089088
C19	H43	1.089407
C19	H42	1.093181
C20	C21	1.334865
C20	H44	1.086946
C21	C22	1.488896
C21	H45	1.085550
C22	H46	1.092019
C22	H47	1.089477
C22	H48	1.092309

Solvation input


CPCM Dielectric	-0.03499328Eh
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	-965.42436477	Eh
Nuclear Repulsion	1785.28783843	Eh
Electronic Energy	-2750.71220320	Eh
One Electron Energy	-4856.96399186	Eh
Two Electron Energy	2106.25178866	Eh
Potential Energy	-1926.42861469	Eh
Kinetic Energy	961.00424993	Eh
Virial Ratio	2.00459947
Dispersion correction	-0.022093334	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.65304	-11.16283	0.49021
y	6.95313	-4.71266	2.24047
z	10.61303	-9.11965	1.49338
μ [Debye]			6.95645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42436477	Eh
Final Single Point Energy	-965.4464581
CPCM Dielectric	-0.03499328	Eh
Nuclear Repulsion	1785.28783843	Eh
Dispersion correction	-0.022093334	Eh

Report data

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