Allethrin_CONF72_octanol

Title:	Allethrin_CONF72_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453377
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_CONF72_octanol
O	0.347727	0.380461	-0.035220
O	-0.842456	0.208882	1.857472
O	4.502245	2.257402	-0.741372
C	-2.673389	-1.597954	0.053280
C	-3.276729	-0.230205	0.154966
C	-1.819572	-0.378432	-0.248234
C	-2.475730	-2.385986	1.324684
C	-2.996638	-2.472113	-1.134439
C	-4.246983	0.300523	-0.820811
C	-0.757001	0.089366	0.658578
C	-5.350532	0.984147	-0.502787
C	1.503364	0.889887	0.635147
C	-6.280996	1.489701	-1.562122
C	-5.741436	1.292002	0.919469
C	2.151596	1.990369	-0.193070
C	2.558639	-0.180981	0.755165
C	3.745215	0.238128	0.288089
C	3.605366	1.585647	-0.278577
C	2.234054	-1.496766	1.356508
C	5.046953	-0.497007	0.253904
C	5.157941	-1.328053	-0.990969
C	6.036130	-1.122562	-1.963961
H	-3.416592	0.109401	1.176387
H	-1.601707	-0.230212	-1.300123
H	-1.599918	-3.035114	1.257010
H	-2.363857	-1.759575	2.206397
H	-3.344106	-3.026818	1.491112
H	-2.231174	-3.240971	-1.258580
H	-3.952651	-2.979568	-0.990583
H	-3.052969	-1.916542	-2.069731
H	-4.034899	0.121051	-1.870572
H	1.228786	1.247386	1.630399
H	-5.942753	1.234608	-2.566634
H	-7.286120	1.079502	-1.430295
H	-6.384177	2.576986	-1.507276
H	-5.899670	0.385321	1.506871
H	-4.980494	1.879089	1.437926
H	-6.668495	1.863759	0.959402
H	2.038935	2.984885	0.239143
H	1.733259	2.022107	-1.202238
H	3.124914	-2.091920	1.549572
H	1.590660	-2.074631	0.687494
H	1.687542	-1.377344	2.293707
H	5.871654	0.217412	0.300714
H	5.132055	-1.140456	1.133454
H	4.443259	-2.141923	-1.079851
H	6.060315	-1.756048	-2.841845
H	6.763024	-0.319286	-1.922262

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	1.429826
O1	C10	1.336606
O2	C10	1.207863
O3	C18	1.212364
C4	C7	1.508818
C4	C5	1.498365
C4	C8	1.509742
C4	C6	1.518930
C5	H23	1.085447
C5	C6	1.519160
C5	C9	1.474858
C6	H24	1.084391
C6	C10	1.473160
C7	H26	1.087347
C7	H25	1.092242
C7	H27	1.091989
C8	H28	1.092011
C8	H30	1.089313
C8	H29	1.091864
C9	C11	1.336526
C9	H31	1.085904
C11	C14	1.506782
C11	C13	1.497845
C12	C16	1.508233
C12	H32	1.092577
C12	C15	1.522238
C13	H33	1.090195
C13	H35	1.093546
C13	H34	1.093579
C14	H37	1.092017
C14	H38	1.089926
C14	H36	1.091856
C15	H39	1.090212
C15	C18	1.511476
C15	H40	1.092901
C16	C17	1.342302
C16	C19	1.482653
C17	C18	1.468494
C17	C20	1.495364
C19	H41	1.088629
C19	H43	1.091457
C19	H42	1.093373
C20	H45	1.093104
C20	C21	1.500888
C20	H44	1.092116
C21	C22	1.326709
C21	H46	1.086763
C22	H48	1.084143
C22	H47	1.082853

Solvation input


CPCM Dielectric	-0.02922212Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.42843281	Eh
Nuclear Repulsion	1771.30322597	Eh
Electronic Energy	-2736.73165878	Eh
One Electron Energy	-4828.74509192	Eh
Two Electron Energy	2092.01343315	Eh
Potential Energy	-1926.41557682	Eh
Kinetic Energy	960.98714401	Eh
Virial Ratio	2.00462159
Dispersion correction	-0.021980108	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.42497	19.80951	-1.61547
y	-10.63126	9.17485	-1.45641
z	-1.98378	2.11108	0.12730
μ [Debye]			5.53801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42843281	Eh
Final Single Point Energy	-965.45041292
CPCM Dielectric	-0.02922212	Eh
Nuclear Repulsion	1771.30322597	Eh
Dispersion correction	-0.021980108	Eh

Report data

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