Allethrin_RS_CONF157_octanol

Title:	Allethrin_RS_CONF157_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453709
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_CONF157_octanol
O	-0.143732	0.770519	0.368448
O	1.206883	1.026027	-1.388108
O	-3.652930	-1.643089	-1.320716
C	3.515037	1.182867	0.698969
C	3.337952	-0.263863	0.399018
C	2.121599	0.586882	0.786515
C	3.882617	2.161138	-0.389120
C	4.128986	1.535387	2.034079
C	3.512290	-0.826598	-0.963255
C	1.064096	0.828427	-0.205314
C	2.931897	-1.943405	-1.408661
C	-1.282492	0.904207	-0.484861
C	1.967730	-2.751139	-0.596855
C	3.205728	-2.469180	-2.783952
C	-1.594474	-0.359573	-1.278436
C	-2.481787	1.119166	0.398975
C	-3.458263	0.235219	0.144906
C	-3.005477	-0.719998	-0.874130
C	-2.497557	2.222638	1.387640
C	-4.799051	0.144256	0.786414
C	-4.810081	-0.555592	2.114752
C	-3.756027	-1.012060	2.779869
H	3.622379	-0.937516	1.203240
H	1.750650	0.426103	1.792025
H	3.510706	3.158694	-0.147510
H	4.970019	2.228765	-0.464657
H	3.502885	1.897534	-1.371831
H	3.848255	0.825864	2.813757
H	5.218837	1.535205	1.964878
H	3.817967	2.529497	2.361399
H	4.192622	-0.301309	-1.627344
H	-1.150372	1.772139	-1.137628
H	1.702746	-2.283603	0.350054
H	2.379594	-3.739949	-0.376398
H	1.044011	-2.924487	-1.155177
H	3.591293	-3.491597	-2.746993
H	3.928518	-1.856627	-3.323015
H	2.288307	-2.507366	-3.377517
H	-0.919665	-1.180907	-1.023263
H	-1.531260	-0.213910	-2.357372
H	-2.213402	3.166381	0.917032
H	-3.474211	2.348122	1.851327
H	-1.772500	2.040084	2.183770
H	-5.491953	-0.371967	0.115149
H	-5.223990	1.144120	0.920093
H	-5.797309	-0.678319	2.550233
H	-3.877397	-1.502262	3.737461
H	-2.743051	-0.929241	2.404092

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	1.338434
O1	C12	1.429260
O2	C10	1.207657
O3	C18	1.212737
C4	C5	1.488072
C4	C6	1.518068
C4	C7	1.508664
C4	C8	1.511199
C5	C6	1.534091
C5	C9	1.484201
C5	H23	1.086959
C6	H24	1.083745
C6	C10	1.469824
C7	H26	1.092118
C7	H25	1.091701
C7	H27	1.086004
C8	H28	1.090931
C8	H29	1.092046
C8	H30	1.091845
C9	C11	1.335103
C9	H31	1.086183
C11	C13	1.497024
C11	C14	1.497614
C12	C16	1.505218
C12	H32	1.094014
C12	C15	1.524544
C13	H34	1.093608
C13	H33	1.088781
C13	H35	1.093174
C14	H36	1.093327
C14	H38	1.093361
C14	H37	1.090062
C15	H40	1.090558
C15	C18	1.511390
C15	H39	1.093193
C16	C19	1.481674
C16	C17	1.341424
C17	C20	1.489134
C17	C18	1.468295
C19	H41	1.092184
C19	H43	1.092180
C19	H42	1.088396
C20	H45	1.094610
C20	H44	1.094165
C20	C21	1.501463
C21	H46	1.085967
C21	C22	1.327318
C22	H47	1.082595
C22	H48	1.083599

Solvation input


CPCM Dielectric	-0.03043319Eh
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	-965.42664261	Eh
Nuclear Repulsion	1844.06235144	Eh
Electronic Energy	-2809.48899405	Eh
One Electron Energy	-4974.73504105	Eh
Two Electron Energy	2165.24604701	Eh
Potential Energy	-1926.42812522	Eh
Kinetic Energy	961.00148261	Eh
Virial Ratio	2.00460474
Dispersion correction	-0.024237383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.38510	-13.62828	0.75682
y	-0.08289	1.45505	1.37217
z	5.70763	-4.04571	1.66192
μ [Debye]			5.80599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42664261	Eh
Final Single Point Energy	-965.45087999
CPCM Dielectric	-0.03043319	Eh
Nuclear Repulsion	1844.06235144	Eh
Dispersion correction	-0.024237383	Eh

Report data

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