Allethrin_CONF27_octanol

Title:	Allethrin_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453343
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_CONF27_octanol
O	0.075541	1.476296	-0.698513
O	0.251557	-0.753182	-0.640047
O	4.640784	0.226134	-1.158359
C	-2.596900	-0.562122	-2.010837
C	-2.720486	-0.925646	-0.573087
C	-1.884346	0.281405	-0.960688
C	-1.810926	-1.463106	-2.930534
C	-3.753404	0.124692	-2.696945
C	-3.974662	-0.745371	0.202437
C	-0.426433	0.240697	-0.758178
C	-4.025415	-0.513604	1.516941
C	1.464087	1.678627	-0.439782
C	-5.330385	-0.380806	2.239650
C	-2.804740	-0.363651	2.371141
C	2.441132	1.191341	-1.504975
C	1.959028	1.078679	0.851600
C	3.186963	0.554652	0.709022
C	3.578500	0.597007	-0.703885
C	1.157184	1.173826	2.094668
C	4.073825	-0.013947	1.763215
C	3.861274	-1.470626	2.055417
C	2.925933	-2.254387	1.534443
H	-2.119039	-1.782660	-0.277983
H	-2.332222	1.252389	-0.781807
H	-1.033106	-2.025615	-2.418269
H	-2.483044	-2.188465	-3.393819
H	-1.341387	-0.892511	-3.734465
H	-3.402291	0.695821	-3.558430
H	-4.475863	-0.608366	-3.062176
H	-4.282440	0.814899	-2.039535
H	-4.909235	-0.842197	-0.343233
H	1.529430	2.765617	-0.346520
H	-5.408775	0.591089	2.734234
H	-6.184682	-0.488372	1.571367
H	-5.421156	-1.134434	3.026497
H	-2.768502	0.631630	2.822856
H	-2.823236	-1.076146	3.200114
H	-1.874983	-0.515779	1.825225
H	2.800985	1.994625	-2.148811
H	2.014379	0.424951	-2.154122
H	1.767444	1.030108	2.985328
H	0.381058	0.403173	2.108528
H	0.649655	2.136841	2.171720
H	5.119521	0.131731	1.474669
H	3.956889	0.544840	2.697176
H	4.557226	-1.890636	2.775653
H	2.856981	-3.296397	1.820202
H	2.200856	-1.901586	0.811561

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	1.335007
O1	C12	1.426864
O2	C10	1.208892
O3	C18	1.213483
C4	C5	1.488136
C4	C7	1.508433
C4	C6	1.523839
C4	C8	1.509953
C5	C9	1.485562
C5	H23	1.087795
C5	C6	1.518663
C6	C10	1.472473
C6	H24	1.084159
C7	H27	1.091948
C7	H25	1.088042
C7	H26	1.092026
C8	H28	1.091616
C8	H30	1.090162
C8	H29	1.092115
C9	H31	1.086535
C9	C11	1.335744
C11	C13	1.497628
C11	C14	1.497395
C12	H32	1.092939
C12	C15	1.525353
C12	C16	1.507505
C13	H33	1.093315
C13	H34	1.089952
C13	H35	1.093308
C14	H38	1.088860
C14	H36	1.093592
C14	H37	1.093246
C15	H39	1.090543
C15	C18	1.512807
C15	H40	1.091267
C16	C17	1.342668
C16	C19	1.482304
C17	C18	1.466766
C17	C20	1.490353
C19	H41	1.089196
C19	H43	1.091293
C19	H42	1.093833
C20	H45	1.094623
C20	C21	1.500824
C20	H44	1.094514
C21	C22	1.326860
C21	H46	1.086047
C22	H47	1.082681
C22	H48	1.082942

Solvation input


CPCM Dielectric	-0.02979399Eh
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	-965.42541368	Eh
Nuclear Repulsion	1858.35761829	Eh
Electronic Energy	-2823.78303197	Eh
One Electron Energy	-5003.33910355	Eh
Two Electron Energy	2179.55607158	Eh
Potential Energy	-1926.41504911	Eh
Kinetic Energy	960.98963543	Eh
Virial Ratio	2.00461584
Dispersion correction	-0.025169951	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.53361	19.18390	-2.34971
y	-3.96976	5.50742	1.53765
z	7.16603	-6.00698	1.15905
μ [Debye]			7.72176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42541368	Eh
Final Single Point Energy	-965.45058363
CPCM Dielectric	-0.02979399	Eh
Nuclear Repulsion	1858.35761829	Eh
Dispersion correction	-0.025169951	Eh

Report data

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