Allethrin_CONF312_octanol

Title:	Allethrin_CONF312_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453357
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_CONF312_octanol
O	-0.024708	-0.160019	0.833561
O	-0.382367	-2.355534	1.085316
O	4.010545	2.115037	0.828478
C	-2.967477	0.036669	1.840870
C	-2.802950	0.400699	0.404488
C	-2.250037	-0.923723	0.902628
C	-2.197445	0.810814	2.882734
C	-4.310774	-0.439906	2.338773
C	-3.926892	0.411433	-0.565064
C	-0.809146	-1.231064	0.958336
C	-3.779028	0.378095	-1.892135
C	1.396383	-0.310381	0.876940
C	-4.961212	0.427724	-2.811058
C	-2.446205	0.288244	-2.569800
C	2.035438	0.898346	1.544222
C	1.977304	-0.337472	-0.515856
C	2.970300	0.554753	-0.654953
C	3.139750	1.303974	0.595674
C	1.506382	-1.318468	-1.522753
C	3.859204	0.760699	-1.832893
C	5.031645	-0.176285	-1.893741
C	5.282252	-1.185586	-1.069347
H	-2.041479	1.153018	0.221700
H	-2.827803	-1.805124	0.646812
H	-1.269697	1.234556	2.505458
H	-2.805584	1.641540	3.245857
H	-1.956761	0.182216	3.742031
H	-4.836472	-1.059464	1.612275
H	-4.190450	-1.033565	3.247051
H	-4.954996	0.407389	2.583496
H	-4.932611	0.471601	-0.159310
H	1.656148	-1.233895	1.399874
H	-4.903173	1.288686	-3.482416
H	-4.999054	-0.458580	-3.450114
H	-5.903343	0.490204	-2.266346
H	-2.267879	1.167795	-3.194567
H	-1.612526	0.200781	-1.874497
H	-2.412535	-0.574945	-3.239887
H	2.419500	0.692393	2.543226
H	1.325954	1.725883	1.627233
H	2.057809	-1.243829	-2.457308
H	0.446839	-1.178095	-1.749101
H	1.615279	-2.336326	-1.143953
H	3.289444	0.664503	-2.761818
H	4.235940	1.787707	-1.834076
H	5.720411	0.017081	-2.710487
H	6.157821	-1.806901	-1.206177
H	4.640052	-1.434705	-0.232951

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	1.333435
O1	C12	1.429682
O2	C10	1.209420
O3	C18	1.212561
C4	C5	1.490899
C4	C6	1.522291
C4	C8	1.509794
C4	C7	1.509215
C5	H23	1.085925
C5	C9	1.484383
C5	C6	1.519194
C6	C10	1.474357
C6	H24	1.084492
C7	H25	1.087479
C7	H26	1.091695
C7	H27	1.091538
C8	H29	1.091732
C8	H28	1.089959
C8	H30	1.092163
C9	H31	1.086152
C9	C11	1.335699
C11	C14	1.497905
C11	C13	1.498146
C12	H32	1.092619
C12	C16	1.509332
C12	C15	1.521406
C13	H33	1.093319
C13	H35	1.090058
C13	H34	1.093325
C14	H37	1.089090
C14	H38	1.093273
C14	H36	1.093501
C15	C18	1.511219
C15	H39	1.089922
C15	H40	1.093195
C16	C19	1.482553
C16	C17	1.342183
C17	C18	1.467690
C17	C20	1.490002
C19	H43	1.091505
C19	H42	1.092506
C19	H41	1.087674
C20	C21	1.502085
C20	H45	1.093927
C20	H44	1.093975
C21	H46	1.085755
C21	C22	1.327071
C22	H48	1.083531
C22	H47	1.082301

Solvation input


CPCM Dielectric	-0.03033611Eh
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	-965.42568833	Eh
Nuclear Repulsion	1834.73999483	Eh
Electronic Energy	-2800.16568316	Eh
One Electron Energy	-4955.18631547	Eh
Two Electron Energy	2155.02063231	Eh
Potential Energy	-1926.42114928	Eh
Kinetic Energy	960.99546096	Eh
Virial Ratio	2.00461004
Dispersion correction	-0.024564677	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.16874	15.43943	-1.72931
y	-0.71749	0.60310	-0.11439
z	-7.80227	6.85358	-0.94868
μ [Debye]			5.02197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42568833	Eh
Final Single Point Energy	-965.450253
CPCM Dielectric	-0.03033611	Eh
Nuclear Repulsion	1834.73999483	Eh
Dispersion correction	-0.024564677	Eh

Report data

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