Prallethrin_RR_CONF19_octanol

Title:	Prallethrin_RR_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445826
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RR_CONF19_octanol
O	0.419274	-1.019259	-0.172518
O	-0.582927	-0.492502	1.761311
O	4.923022	-1.568171	-1.058063
C	-3.117065	-1.630016	0.286117
C	-3.131677	-0.133541	0.238023
C	-1.887274	-0.886837	-0.207448
C	-3.123132	-2.301621	1.637488
C	-3.860471	-2.422784	-0.762601
C	-3.906593	0.633785	-0.754633
C	-0.652649	-0.774887	0.588832
C	-4.573516	1.773392	-0.540173
C	1.727529	-0.909030	0.391907
C	-5.325165	2.439193	-1.654176
C	-4.659751	2.489183	0.773399
C	2.663656	-1.927467	-0.243669
C	2.336097	0.435061	0.070039
C	3.549683	0.301556	-0.484710
C	3.872839	-1.119935	-0.651956
C	1.635214	1.695148	0.411483
C	4.501065	1.391691	-0.881207
C	5.126277	2.036953	0.267006
C	5.621946	2.565029	1.226207
H	-3.026974	0.331510	1.212129
H	-1.723897	-0.946664	-1.277762
H	-2.577241	-3.247150	1.610444
H	-4.152138	-2.527454	1.924873
H	-2.694865	-1.687388	2.426243
H	-4.922818	-2.482474	-0.516974
H	-3.475195	-3.443249	-0.809557
H	-3.774454	-1.998147	-1.762017
H	-3.929835	0.224135	-1.760290
H	1.680268	-1.039479	1.475480
H	2.217850	-2.374466	-1.135958
H	2.939225	-2.741138	0.427277
H	-4.933952	3.441981	-1.847012
H	-5.273631	1.874211	-2.584907
H	-6.380039	2.566243	-1.395741
H	-5.689812	2.494770	1.140102
H	-4.036447	2.061364	1.556056
H	-4.370757	3.536958	0.658106
H	0.664029	1.751560	-0.085519
H	2.206185	2.576267	0.125349
H	1.444224	1.747005	1.485559
H	5.280805	0.980179	-1.526571
H	3.983291	2.148572	-1.475802
H	6.074273	3.014476	2.081973

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	1.337307
O1	C12	1.429076
O2	C10	1.208019
O3	C18	1.211909
C4	C5	1.497319
C4	C7	1.509070
C4	C6	1.519311
C4	C8	1.510279
C5	C6	1.521328
C5	H23	1.084490
C5	C9	1.474669
C6	H24	1.084363
C6	C10	1.473395
C7	H26	1.091991
C7	H27	1.087580
C7	H25	1.092133
C8	H30	1.089288
C8	H28	1.092006
C8	H29	1.091784
C9	H31	1.086140
C9	C11	1.337716
C11	C14	1.498421
C11	C13	1.499757
C12	C16	1.510144
C12	H32	1.092420
C12	C15	1.522335
C13	H36	1.090009
C13	H37	1.093476
C13	H35	1.093534
C14	H40	1.092997
C14	H38	1.093402
C14	H39	1.088159
C15	H33	1.093037
C15	C18	1.510275
C15	H34	1.090031
C16	C19	1.481769
C16	C17	1.341030
C17	C18	1.467323
C17	C20	1.500244
C19	H43	1.092156
C19	H42	1.088233
C19	H41	1.092426
C20	C21	1.457960
C20	H45	1.092933
C20	H44	1.092626
C21	C22	1.201923
C22	H46	1.067210

Solvation input


CPCM Dielectric	-0.03160708Eh
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	-964.17431526	Eh
Nuclear Repulsion	1738.91687269	Eh
Electronic Energy	-2703.09118795	Eh
One Electron Energy	-4762.43187129	Eh
Two Electron Energy	2059.34068334	Eh
Potential Energy	-1923.92616980	Eh
Kinetic Energy	959.75185453	Eh
Virial Ratio	2.00460792
Dispersion correction	-0.020792119	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.49012	30.24727	-2.24285
y	5.75877	-5.06839	0.69038
z	-0.41522	0.07183	-0.34339
μ [Debye]			6.02836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.17431526	Eh
Final Single Point Energy	-964.19510738
CPCM Dielectric	-0.03160708	Eh
Nuclear Repulsion	1738.91687269	Eh
Dispersion correction	-0.020792119	Eh

Report data

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