Allethrin_CONF64_octanol

Title:	Allethrin_CONF64_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453374
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_CONF64_octanol
O	0.356961	0.459678	-0.095984
O	-0.829114	0.308131	1.799659
O	4.600937	2.006997	-0.897358
C	-2.619596	-1.538000	-0.019596
C	-3.268566	-0.198110	0.152853
C	-1.822051	-0.274249	-0.298752
C	-2.345200	-2.364233	1.212310
C	-2.949363	-2.381410	-1.227464
C	-4.288908	0.325440	-0.774624
C	-0.749225	0.186894	0.600265
C	-5.420068	0.939043	-0.412710
C	1.523873	0.944764	0.575362
C	-6.404294	1.411247	-1.438599
C	-5.812844	1.176985	1.019998
C	2.247719	1.948548	-0.310252
C	2.515560	-0.173509	0.795857
C	3.723211	0.130924	0.294304
C	3.665947	1.436137	-0.377598
C	2.116147	-1.400325	1.526770
C	4.986488	-0.668071	0.315816
C	5.191665	-1.368734	-0.995885
C	6.139859	-1.065874	-1.872956
H	-3.390513	0.094127	1.190816
H	-1.638973	-0.081061	-1.350110
H	-3.187787	-3.034009	1.396234
H	-1.457716	-2.987203	1.078684
H	-2.204926	-1.767345	2.110619
H	-3.876111	-2.936452	-1.066751
H	-3.067227	-1.795530	-2.138098
H	-2.156690	-3.109992	-1.409566
H	-4.096789	0.191815	-1.835165
H	1.243869	1.385821	1.534843
H	-7.386221	0.957089	-1.278044
H	-6.552454	2.492585	-1.372258
H	-6.088244	1.176722	-2.455298
H	-6.220521	0.272663	1.475671
H	-4.978378	1.498610	1.641606
H	-6.584001	1.942825	1.094231
H	2.217251	2.966565	0.080008
H	1.824150	1.973273	-1.317163
H	2.953299	-2.077002	1.686545
H	1.349772	-1.949477	0.974227
H	1.685634	-1.150373	2.498232
H	5.831721	-0.006876	0.520239
H	4.953536	-1.400735	1.124909
H	4.484075	-2.160459	-1.224989
H	6.234799	-1.603095	-2.808431
H	6.863611	-0.280912	-1.685868

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	1.430978
O1	C10	1.335223
O2	C10	1.208150
O3	C18	1.212534
C4	C7	1.508491
C4	C5	1.498735
C4	C8	1.509646
C4	C6	1.520221
C5	H23	1.085192
C5	C6	1.517284
C5	C9	1.474929
C6	H24	1.084524
C6	C10	1.473716
C7	H27	1.087617
C7	H26	1.092509
C7	H25	1.091962
C8	H30	1.091936
C8	H29	1.089221
C8	H28	1.092137
C9	C11	1.336792
C9	H31	1.086054
C11	C14	1.504507
C11	C13	1.498041
C12	C16	1.510826
C12	H32	1.092491
C12	C15	1.521791
C13	H35	1.090214
C13	H34	1.093455
C13	H33	1.093718
C14	H37	1.089116
C14	H38	1.089360
C14	H36	1.091621
C15	H39	1.090683
C15	C18	1.509461
C15	H40	1.092654
C16	C17	1.342630
C16	C19	1.482849
C17	C18	1.469120
C17	C20	1.494900
C19	H41	1.088229
C19	H43	1.091584
C19	H42	1.092796
C20	H45	1.092023
C20	C21	1.501195
C20	H44	1.092422
C21	C22	1.326669
C21	H46	1.086278
C22	H48	1.083967
C22	H47	1.082928

Solvation input


CPCM Dielectric	-0.02971106Eh
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	-965.42898413	Eh
Nuclear Repulsion	1773.81306828	Eh
Electronic Energy	-2739.24205241	Eh
One Electron Energy	-4833.84923877	Eh
Two Electron Energy	2094.60718636	Eh
Potential Energy	-1926.42487744	Eh
Kinetic Energy	960.99589332	Eh
Virial Ratio	2.00461302
Dispersion correction	-0.022153790	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.72654	20.04813	-1.67841
y	-10.45681	9.12667	-1.33014
z	-1.14691	1.40021	0.25329
μ [Debye]			5.48139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42898413	Eh
Final Single Point Energy	-965.45113792
CPCM Dielectric	-0.02971106	Eh
Nuclear Repulsion	1773.81306828	Eh
Dispersion correction	-0.022153790	Eh

Report data

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