Allethrin_RS_CONF22_octanol

Title:	Allethrin_RS_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453732
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_CONF22_octanol
O	0.333229	1.165271	0.331660
O	0.895012	1.923849	2.358169
O	-3.657899	0.759645	-1.835271
C	3.337345	1.425585	-0.297706
C	3.015698	-0.006444	-0.033785
C	2.596392	1.061134	0.978912
C	2.656613	2.179796	-1.413569
C	4.767588	1.866864	-0.090931
C	2.075668	-0.785602	-0.876826
C	1.206373	1.430686	1.296999
C	1.598112	-1.995713	-0.575267
C	-1.056540	1.454232	0.521643
C	1.871140	-2.695923	0.720336
C	0.740520	-2.755195	-1.540560
C	-1.696291	1.768143	-0.824040
C	-1.781614	0.227270	1.022297
C	-2.791088	-0.121828	0.209397
C	-2.837850	0.786117	-0.942951
C	-1.378375	-0.442532	2.282431
C	-3.733562	-1.276277	0.344548
C	-3.097543	-2.534478	-0.170521
C	-3.488478	-3.196680	-1.251865
H	3.848066	-0.592321	0.346721
H	3.209347	1.101857	1.872154
H	3.216606	2.043146	-2.341019
H	1.633002	1.871731	-1.606623
H	2.643212	3.249605	-1.196716
H	5.352037	1.712933	-1.000508
H	4.818519	2.928456	0.159894
H	5.254120	1.312254	0.712613
H	1.808195	-0.359661	-1.839054
H	-1.172551	2.280300	1.226635
H	0.943819	-3.083485	1.150121
H	2.341058	-2.056463	1.466154
H	2.521195	-3.562573	0.567927
H	-0.251045	-2.947787	-1.122273
H	1.175539	-3.733147	-1.764925
H	0.607955	-2.223282	-2.482883
H	-0.998746	1.612506	-1.650310
H	-2.058604	2.794393	-0.895138
H	-2.066437	-1.239299	2.558986
H	-0.383713	-0.886030	2.188430
H	-1.330492	0.271640	3.105861
H	-4.653203	-1.066549	-0.205256
H	-4.011258	-1.407969	1.393666
H	-2.241249	-2.893166	0.394787
H	-2.979964	-4.096036	-1.576241
H	-4.333790	-2.872633	-1.848251

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	1.432149
O1	C10	1.328422
O2	C10	1.210883
O3	C18	1.212195
C4	C8	1.510986
C4	C7	1.509099
C4	C5	1.491247
C4	C6	1.520391
C5	H23	1.086680
C5	C9	1.483732
C5	C6	1.530064
C6	H24	1.084091
C6	C10	1.473058
C7	H25	1.091984
C7	H27	1.091648
C7	H26	1.086257
C8	H29	1.092009
C8	H30	1.090866
C8	H28	1.092065
C9	H31	1.085749
C9	C11	1.335427
C11	C14	1.498021
C11	C13	1.497807
C12	H32	1.092182
C12	C16	1.510570
C12	C15	1.522723
C13	H34	1.089025
C13	H33	1.093089
C13	H35	1.094021
C14	H37	1.093605
C14	H38	1.090173
C14	H36	1.093278
C15	H40	1.090649
C15	H39	1.092481
C15	C18	1.510520
C16	C19	1.482961
C16	C17	1.342279
C17	C18	1.467807
C17	C20	1.496421
C19	H43	1.091041
C19	H42	1.093105
C19	H41	1.088462
C20	C21	1.500962
C20	H45	1.093209
C20	H44	1.091792
C21	H46	1.086954
C21	C22	1.326894
C22	H47	1.082888
C22	H48	1.084083

Solvation input


CPCM Dielectric	-0.03038495Eh
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	-965.42239381	Eh
Nuclear Repulsion	1905.16497611	Eh
Electronic Energy	-2870.58736992	Eh
One Electron Energy	-5096.33984574	Eh
Two Electron Energy	2225.75247583	Eh
Potential Energy	-1926.41429041	Eh
Kinetic Energy	960.99189660	Eh
Virial Ratio	2.00461034
Dispersion correction	-0.027040515	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.20462	-10.73863	1.46599
y	-11.55925	10.87031	-0.68894
z	-2.51307	3.09445	0.58138
μ [Debye]			4.37438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42239381	Eh
Final Single Point Energy	-965.44943432
CPCM Dielectric	-0.03038495	Eh
Nuclear Repulsion	1905.16497611	Eh
Dispersion correction	-0.027040515	Eh

Report data

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