Allethrin_RS_CONF141_octanol

Title:	Allethrin_RS_CONF141_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453705
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_CONF141_octanol
O	-0.019836	0.742028	0.285226
O	1.271709	0.449761	-1.509493
O	-3.350139	-2.338894	-0.629682
C	3.603601	1.518901	0.249497
C	3.516842	0.070849	0.581419
C	2.254010	0.939527	0.628342
C	3.902581	1.970837	-1.158252
C	4.206505	2.430053	1.293153
C	3.703528	-0.994175	-0.435278
C	1.167122	0.692401	-0.331001
C	3.195046	-2.225840	-0.349121
C	-1.185158	0.501649	-0.505174
C	2.311536	-2.674205	0.773928
C	3.476820	-3.261382	-1.393656
C	-1.373730	-0.957702	-0.905577
C	-2.380737	0.830023	0.351816
C	-3.262336	-0.180973	0.390764
C	-2.756167	-1.305548	-0.405383
C	-2.508509	2.165748	0.982133
C	-4.599875	-0.211522	1.061980
C	-5.638198	0.504816	0.250592
C	-6.352324	1.535519	0.685379
H	3.854814	-0.195539	1.579492
H	1.905858	1.186923	1.624446
H	3.484954	2.963292	-1.338491
H	4.983887	2.043195	-1.292977
H	3.521170	1.308769	-1.929672
H	3.828933	3.449330	1.189541
H	3.985007	2.094739	2.307402
H	5.292840	2.466345	1.187509
H	4.329770	-0.754027	-1.289453
H	-1.170818	1.158892	-1.380489
H	2.024670	-1.867131	1.446041
H	2.806338	-3.444938	1.371950
H	1.396050	-3.130587	0.388244
H	4.139553	-2.889125	-2.174986
H	2.551706	-3.598564	-1.868906
H	3.938884	-4.149634	-0.954403
H	-0.642883	-1.610403	-0.419830
H	-1.294594	-1.124341	-1.979866
H	-1.633713	2.401741	1.590534
H	-2.570523	2.939352	0.212113
H	-3.392487	2.245335	1.611277
H	-4.537231	0.228340	2.059587
H	-4.901213	-1.254526	1.195872
H	-5.791467	0.134872	-0.759262
H	-7.090371	2.016859	0.056227
H	-6.231140	1.934651	1.686262

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	1.338308
O1	C12	1.428457
O2	C10	1.207748
O3	C18	1.212814
C4	C5	1.488138
C4	C6	1.516771
C4	C7	1.508440
C4	C8	1.510930
C5	C6	1.533476
C5	C9	1.484183
C5	H23	1.086893
C6	H24	1.083807
C6	C10	1.470624
C7	H26	1.092066
C7	H25	1.091726
C7	H27	1.085770
C8	H29	1.090962
C8	H30	1.092063
C8	H28	1.091889
C9	C11	1.335281
C9	H31	1.086032
C11	C13	1.497618
C11	C14	1.497597
C12	C15	1.524988
C12	C16	1.507206
C12	H32	1.094692
C13	H35	1.093230
C13	H34	1.093841
C13	H33	1.088759
C14	H38	1.093361
C14	H37	1.093339
C14	H36	1.090077
C15	H39	1.093666
C15	H40	1.090013
C15	C18	1.510736
C16	C19	1.482493
C16	C17	1.341956
C17	C18	1.467899
C17	C20	1.496822
C19	H43	1.087922
C19	H41	1.091381
C19	H42	1.093270
C20	C21	1.499868
C20	H44	1.092073
C20	H45	1.093887
C21	C22	1.327164
C21	H46	1.086349
C22	H48	1.084324
C22	H47	1.082697

Solvation input


CPCM Dielectric	-0.02944152Eh
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	-965.42648456	Eh
Nuclear Repulsion	1822.82731817	Eh
Electronic Energy	-2788.25380273	Eh
One Electron Energy	-4932.15507081	Eh
Two Electron Energy	2143.90126807	Eh
Potential Energy	-1926.42163326	Eh
Kinetic Energy	960.99514870	Eh
Virial Ratio	2.00461119
Dispersion correction	-0.023667210	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.39457	-11.50675	0.88782
y	4.05813	-2.29035	1.76779
z	4.18394	-2.75604	1.42790
μ [Debye]			6.20126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42648456	Eh
Final Single Point Energy	-965.45015177
CPCM Dielectric	-0.02944152	Eh
Nuclear Repulsion	1822.82731817	Eh
Dispersion correction	-0.023667210	Eh

Report data

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