Allethrin_RR_CONF75_water

Title:	Allethrin_RR_CONF75_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453605
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_CONF75_water
O	-0.258509	-0.628625	0.178431
O	0.746113	0.210446	-1.641799
O	-4.405930	-2.625340	0.536504
C	2.617345	1.455795	0.569874
C	3.308936	0.316528	-0.114265
C	1.913738	0.112709	0.445064
C	3.030551	1.851432	1.966270
C	2.171014	2.632745	-0.263146
C	4.429274	-0.424904	0.498576
C	0.775068	-0.079473	-0.467222
C	5.577363	-0.766377	-0.095821
C	-1.472605	-0.896586	-0.527531
C	6.620095	-1.548377	0.645296
C	5.942499	-0.432951	-1.509898
C	-2.089760	-2.196670	-0.036402
C	-2.506208	0.165631	-0.239891
C	-3.681450	-0.381667	0.133090
C	-3.524252	-1.838845	0.251436
C	-2.181877	1.600323	-0.419169
C	-4.961902	0.254095	0.419823
C	-5.479558	1.285312	-0.250528
C	-6.792481	1.914928	0.059965
H	3.341542	0.409132	-1.194440
H	1.845639	-0.446707	1.371538
H	2.225590	2.398638	2.459999
H	3.280902	0.998101	2.594632
H	3.902287	2.507589	1.931504
H	2.003429	2.384427	-1.308546
H	1.251770	3.068703	0.134136
H	2.938406	3.408297	-0.234073
H	4.288156	-0.730214	1.531450
H	-1.276624	-0.933929	-1.601445
H	7.556341	-0.988306	0.712016
H	6.304928	-1.800777	1.657563
H	6.855548	-2.479358	0.122924
H	5.228027	0.217767	-2.009323
H	6.917071	0.059316	-1.544051
H	6.038985	-1.343180	-2.107126
H	-1.614247	-2.539697	0.885491
H	-2.024116	-3.008343	-0.760979
H	-2.942018	2.246377	0.014864
H	-2.099920	1.845122	-1.480991
H	-1.223349	1.852457	0.037766
H	-5.539813	-0.184998	1.228671
H	-4.937965	1.699144	-1.095811
H	-6.669981	2.975450	0.290717
H	-7.463454	1.863998	-0.800110
H	-7.284801	1.437280	0.906571

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	1.429760
O1	C10	1.336681
O2	C10	1.210175
O3	C18	1.215399
C4	C6	1.521355
C4	C5	1.498090
C4	C7	1.509036
C4	C8	1.509419
C5	C6	1.516894
C5	H23	1.084627
C5	C9	1.476636
C6	H24	1.084407
C6	C10	1.471655
C7	H27	1.091638
C7	H26	1.088893
C7	H25	1.091405
C8	H29	1.092200
C8	H30	1.091429
C8	H28	1.087478
C9	H31	1.086258
C9	C11	1.337169
C11	C14	1.498036
C11	C13	1.499356
C12	H32	1.092289
C12	C15	1.520627
C12	C16	1.509761
C13	H34	1.089826
C13	H33	1.093018
C13	H35	1.093177
C14	H38	1.092935
C14	H37	1.092375
C14	H36	1.087809
C15	H40	1.090016
C15	C18	1.506206
C15	H39	1.092551
C16	C17	1.349016
C16	C19	1.481780
C17	C18	1.470403
C17	C20	1.458069
C19	H41	1.087927
C19	H42	1.092753
C19	H43	1.091392
C20	C21	1.334446
C20	H44	1.086747
C21	H45	1.085856
C21	C22	1.488821
C22	H46	1.092227
C22	H48	1.089618
C22	H47	1.092029

Solvation input


CPCM Dielectric	-0.03555690Eh
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	-965.42556311	Eh
Nuclear Repulsion	1760.61581814	Eh
Electronic Energy	-2726.04138125	Eh
One Electron Energy	-4807.48497066	Eh
Two Electron Energy	2081.44358941	Eh
Potential Energy	-1926.42485367	Eh
Kinetic Energy	960.99929056	Eh
Virial Ratio	2.00460591
Dispersion correction	-0.021461778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.32826	-17.81243	1.51583
y	13.73420	-12.00065	1.73355
z	1.64363	-1.37705	0.26658
μ [Debye]			5.89238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42556311	Eh
Final Single Point Energy	-965.44702489
CPCM Dielectric	-0.0355569	Eh
Nuclear Repulsion	1760.61581814	Eh
Dispersion correction	-0.021461778	Eh

Report data

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