Allethrin_RS_CONF104_octanol

Title:	Allethrin_RS_CONF104_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453692
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_CONF104_octanol
O	-0.042417	0.293522	0.258002
O	1.273852	-1.094533	-0.905739
O	-4.417441	-0.276447	1.601505
C	3.389508	1.169992	-0.804315
C	3.569001	0.421490	0.468996
C	2.172238	0.905380	0.064421
C	3.568503	0.486066	-2.137176
C	3.839712	2.612224	-0.824689
C	3.917877	-1.020420	0.511164
C	1.131616	-0.078948	-0.269090
C	3.558785	-1.860377	1.484735
C	-1.183330	-0.554819	0.113144
C	2.691060	-1.454928	2.637524
C	3.969237	-3.300387	1.465955
C	-2.013251	-0.540069	1.389110
C	-2.105979	-0.030478	-0.960558
C	-3.364179	0.099874	-0.510147
C	-3.416873	-0.243356	0.917158
C	-1.591534	0.233216	-2.325535
C	-4.586025	0.559918	-1.237647
C	-4.866639	2.002516	-0.930106
C	-5.909524	2.440053	-0.236228
H	3.968921	1.007046	1.293457
H	1.804448	1.760525	0.619333
H	3.334404	-0.574131	-2.128122
H	2.942218	0.957729	-2.897094
H	4.606301	0.589748	-2.461050
H	3.698497	3.099891	0.141093
H	4.900295	2.679032	-1.076292
H	3.285823	3.185787	-1.570718
H	4.525927	-1.403512	-0.303270
H	-0.863381	-1.568032	-0.140924
H	3.069718	-1.865286	3.576623
H	1.679010	-1.852977	2.514339
H	2.607536	-0.375496	2.755489
H	4.573087	-3.550532	2.342370
H	4.545982	-3.553104	0.576077
H	3.094811	-3.956254	1.497388
H	-1.691202	0.257352	2.063409
H	-1.969034	-1.476459	1.946137
H	-2.377031	0.543200	-3.011998
H	-0.835085	1.021724	-2.310358
H	-1.108469	-0.656870	-2.734094
H	-5.439932	-0.056402	-0.946370
H	-4.452400	0.430488	-2.314103
H	-4.133723	2.714629	-1.298855
H	-6.051984	3.495287	-0.039629
H	-6.662628	1.765450	0.154710

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	1.429108
O1	C10	1.339744
O2	C10	1.207048
O3	C18	1.212667
C4	C5	1.487882
C4	C8	1.511004
C4	C6	1.518706
C4	C7	1.508745
C5	H23	1.087450
C5	C6	1.532572
C5	C9	1.484115
C6	H24	1.083730
C6	C10	1.470723
C7	H27	1.092094
C7	H26	1.091867
C7	H25	1.085773
C8	H28	1.091098
C8	H29	1.092064
C8	H30	1.091937
C9	C11	1.335034
C9	H31	1.086180
C11	C13	1.498752
C11	C14	1.497482
C12	H32	1.092483
C12	C15	1.522194
C12	C16	1.509652
C13	H34	1.094469
C13	H33	1.092558
C13	H35	1.089066
C14	H37	1.090130
C14	H36	1.093303
C14	H38	1.093513
C15	H40	1.090440
C15	C18	1.510275
C15	H39	1.092829
C16	C19	1.482346
C16	C17	1.342732
C17	C18	1.468939
C17	C20	1.494592
C19	H42	1.092790
C19	H41	1.088268
C19	H43	1.092028
C20	C21	1.501471
C20	H45	1.092413
C20	H44	1.092634
C21	C22	1.326844
C21	H46	1.086392
C22	H47	1.082804
C22	H48	1.084014

Solvation input


CPCM Dielectric	-0.03027504Eh
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	-965.42564040	Eh
Nuclear Repulsion	1821.97489126	Eh
Electronic Energy	-2787.40053166	Eh
One Electron Energy	-4930.46846036	Eh
Two Electron Energy	2143.06792870	Eh
Potential Energy	-1926.42057145	Eh
Kinetic Energy	960.99493105	Eh
Virial Ratio	2.00461054
Dispersion correction	-0.023648596	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.99210	-14.36825	1.62385
y	1.82806	-1.16824	0.65982
z	-3.28531	2.51979	-0.76552
μ [Debye]			4.86159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4256404	Eh
Final Single Point Energy	-965.449289
CPCM Dielectric	-0.03027504	Eh
Nuclear Repulsion	1821.97489126	Eh
Dispersion correction	-0.023648596	Eh

Report data

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