Allethrin_RS_CONF115_water

Title:	Allethrin_RS_CONF115_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453783
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_CONF115_water
O	-0.063286	0.586311	0.537452
O	1.032585	-0.921595	-0.707168
O	-4.517371	0.443272	1.851386
C	3.319161	1.193870	-0.774269
C	3.583217	0.356955	0.424614
C	2.188951	0.964915	0.217756
C	3.286979	0.587046	-2.154948
C	3.873304	2.599427	-0.768576
C	3.826644	-1.102680	0.364156
C	1.035296	0.099362	-0.057117
C	3.618122	-1.921047	1.398745
C	-1.298307	-0.124002	0.427994
C	3.044586	-1.421662	2.694894
C	3.914135	-3.385296	1.316210
C	-2.125905	0.059350	1.691626
C	-2.159649	0.430597	-0.679234
C	-3.408140	0.685222	-0.253222
C	-3.503440	0.400872	1.180541
C	-1.640586	0.575468	-2.059395
C	-4.574756	1.133732	-1.064950
C	-5.224606	0.054160	-1.881698
C	-4.821620	-1.204971	-2.001083
H	4.108634	0.862466	1.231852
H	1.960305	1.811457	0.853710
H	4.285986	0.637559	-2.592426
H	2.975323	-0.453126	-2.179636
H	2.617305	1.152040	-2.805759
H	4.897474	2.605445	-1.146363
H	3.280187	3.257277	-1.406221
H	3.886988	3.027831	0.234243
H	4.222158	-1.512698	-0.560005
H	-1.104454	-1.182733	0.240175
H	3.063261	-2.191008	3.466562
H	2.003707	-1.108525	2.574768
H	3.589067	-0.556736	3.079054
H	3.012408	-3.976022	1.498003
H	4.635471	-3.684240	2.080888
H	4.314160	-3.669564	0.343136
H	-1.755854	0.898487	2.286377
H	-2.141397	-0.819289	2.335993
H	-0.784011	1.253074	-2.087266
H	-1.294546	-0.386873	-2.441725
H	-2.395770	0.960972	-2.741302
H	-4.275071	1.940996	-1.740664
H	-5.330614	1.577737	-0.411209
H	-6.106693	0.374831	-2.427336
H	-5.362548	-1.900767	-2.629204
H	-3.951255	-1.594162	-1.486652

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	1.428917
O1	C10	1.340714
O2	C10	1.210342
O3	C18	1.216506
C4	C8	1.510860
C4	C6	1.521154
C4	C5	1.485757
C4	C7	1.508491
C5	C6	1.535052
C5	H23	1.087767
C5	C9	1.481029
C6	H24	1.083213
C6	C10	1.468216
C7	H26	1.086138
C7	H25	1.091766
C7	H27	1.091438
C8	H30	1.090579
C8	H28	1.091643
C8	H29	1.091396
C9	C11	1.335508
C9	H31	1.085643
C11	C14	1.496149
C11	C13	1.502774
C12	H32	1.092596
C12	C15	1.521612
C12	C16	1.508457
C13	H33	1.089823
C13	H34	1.093579
C13	H35	1.091850
C14	H36	1.093214
C14	H38	1.089817
C14	H37	1.092898
C15	C18	1.508459
C15	H40	1.089704
C15	H39	1.093077
C16	C17	1.343521
C16	C19	1.481640
C17	C18	1.464791
C17	C20	1.490321
C19	H43	1.088078
C19	H41	1.092542
C19	H42	1.091797
C20	H44	1.094566
C20	H45	1.093544
C20	C21	1.501618
C21	C22	1.327427
C21	H46	1.085646
C22	H48	1.083349
C22	H47	1.082253

Solvation input


CPCM Dielectric	-0.03738499Eh
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	-965.41390666	Eh
Nuclear Repulsion	1827.57036962	Eh
Electronic Energy	-2792.98427628	Eh
One Electron Energy	-4941.60651999	Eh
Two Electron Energy	2148.62224371	Eh
Potential Energy	-1926.40184925	Eh
Kinetic Energy	960.98794259	Eh
Virial Ratio	2.00460564
Dispersion correction	-0.024029386	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.40857	-15.56819	1.84038
y	-2.41210	3.30332	0.89122
z	-5.73909	5.00390	-0.73519
μ [Debye]			5.52324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41390666	Eh
Final Single Point Energy	-965.43793604
CPCM Dielectric	-0.03738499	Eh
Nuclear Repulsion	1827.57036962	Eh
Dispersion correction	-0.024029386	Eh

Report data

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