Allethrin_CONF149_octanol

Title:	Allethrin_CONF149_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453309
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_CONF149_octanol
O	0.445616	0.163242	0.114233
O	-0.856213	0.252713	1.937748
O	4.336649	2.547131	-0.553954
C	-2.668958	-1.675919	0.249796
C	-3.202622	-0.279027	0.165919
C	-1.735983	-0.543200	-0.140558
C	-2.563928	-2.326183	1.607872
C	-2.987857	-2.664874	-0.846550
C	-4.094636	0.184451	-0.912588
C	-0.706275	-0.011448	0.769015
C	-5.115556	1.032962	-0.755862
C	1.576173	0.721246	0.788157
C	-5.973511	1.430504	-1.918023
C	-5.496103	1.631031	0.572324
C	2.067146	1.984656	0.095161
C	2.728440	-0.244078	0.701853
C	3.837316	0.343711	0.227266
C	3.539270	1.734349	-0.136893
C	2.560800	-1.650779	1.135433
C	5.182767	-0.261294	0.023745
C	5.339570	-1.001614	-1.273198
C	4.389809	-1.239922	-2.168968
H	-3.368094	0.184193	1.133112
H	-1.457826	-0.525345	-1.188465
H	-2.467931	-1.612559	2.422437
H	-3.462669	-2.916076	1.798528
H	-1.711417	-3.007208	1.652493
H	-3.981132	-3.093810	-0.697599
H	-2.963199	-2.223703	-1.842318
H	-2.269120	-3.486771	-0.837511
H	-3.895118	-0.196907	-1.909410
H	1.330730	0.906763	1.835934
H	-5.942596	2.511946	-2.077003
H	-5.666233	0.945164	-2.844644
H	-7.021972	1.177125	-1.737551
H	-4.634561	2.008681	1.124792
H	-6.187465	2.464228	0.444170
H	-5.994470	0.901648	1.215259
H	1.908203	2.891182	0.680051
H	1.571950	2.126642	-0.868661
H	2.068558	-1.702065	2.108830
H	3.510014	-2.179554	1.198070
H	1.924264	-2.194707	0.433490
H	5.946706	0.520582	0.071148
H	5.422306	-0.945100	0.844280
H	6.342803	-1.371788	-1.461924
H	4.609103	-1.792471	-3.073659
H	3.368643	-0.898424	-2.047405

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	1.429581
O1	C10	1.336454
O2	C10	1.207559
O3	C18	1.212587
C4	C5	1.497712
C4	C7	1.509386
C4	C8	1.510531
C4	C6	1.518509
C5	C6	1.521429
C5	H23	1.085088
C5	C9	1.474340
C6	H24	1.084343
C6	C10	1.473222
C7	H25	1.087194
C7	H27	1.092044
C7	H26	1.091814
C8	H30	1.091870
C8	H29	1.089401
C8	H28	1.092139
C9	H31	1.085770
C9	C11	1.336717
C11	C14	1.505517
C11	C13	1.498247
C12	C16	1.505662
C12	H32	1.092014
C12	C15	1.522335
C13	H33	1.093502
C13	H35	1.093637
C13	H34	1.090230
C14	H36	1.090915
C14	H37	1.090239
C14	H38	1.092582
C15	C18	1.511176
C15	H40	1.092855
C15	H39	1.090481
C16	C17	1.341766
C16	C19	1.481520
C17	C18	1.468100
C17	C20	1.489191
C19	H42	1.088363
C19	H41	1.091986
C19	H43	1.092593
C20	H45	1.094645
C20	C21	1.501573
C20	H44	1.094157
C21	H46	1.085874
C21	C22	1.327117
C22	H47	1.082528
C22	H48	1.083595

Solvation input


CPCM Dielectric	-0.02931892Eh
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	-965.42839288	Eh
Nuclear Repulsion	1782.97629439	Eh
Electronic Energy	-2748.40468728	Eh
One Electron Energy	-4852.07897030	Eh
Two Electron Energy	2103.67428303	Eh
Potential Energy	-1926.42562271	Eh
Kinetic Energy	960.99722983	Eh
Virial Ratio	2.00461101
Dispersion correction	-0.022234446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.51355	20.28154	-1.23201
y	-10.89441	9.13724	-1.75717
z	-3.25627	3.32892	0.07265
μ [Debye]			5.45793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42839288	Eh
Final Single Point Energy	-965.45062733
CPCM Dielectric	-0.02931892	Eh
Nuclear Repulsion	1782.97629439	Eh
Dispersion correction	-0.022234446	Eh

Report data

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