Allethrin_RS_CONF172_octanol

Title:	Allethrin_RS_CONF172_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453715
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_CONF172_octanol
O	-0.074676	0.747124	0.354822
O	1.284432	0.856823	-1.411490
O	-3.725663	-1.608031	-1.150726
C	3.546053	1.265448	0.712501
C	3.454394	-0.201060	0.481306
C	2.186423	0.593524	0.800028
C	3.878181	2.203216	-0.421021
C	4.109034	1.722175	2.038068
C	3.701514	-0.814805	-0.848286
C	1.136742	0.751474	-0.217870
C	3.145737	-1.947325	-1.284032
C	-1.210661	0.851650	-0.504771
C	2.132171	-2.720782	-0.500032
C	3.491872	-2.523003	-2.623011
C	-1.583922	-0.462880	-1.181216
C	-2.392340	1.202202	0.359359
C	-3.413321	0.350427	0.180550
C	-3.017368	-0.703161	-0.764131
C	-2.335652	2.388531	1.246993
C	-4.760210	0.349980	0.827796
C	-4.756491	-0.529874	2.044637
C	-5.431013	-1.666336	2.160878
H	3.759671	-0.818898	1.322301
H	1.799807	0.464683	1.804237
H	3.463949	3.195030	-0.228984
H	4.961842	2.312703	-0.499141
H	3.511995	1.875694	-1.389788
H	3.739290	2.714912	2.302305
H	3.846836	1.042674	2.850232
H	5.198854	1.775894	1.991747
H	4.418040	-0.311075	-1.491032
H	-1.044521	1.649085	-1.234859
H	2.486663	-3.736137	-0.302147
H	1.205537	-2.827899	-1.070876
H	1.884270	-2.263640	0.456383
H	4.218593	-1.912350	-3.158823
H	2.601553	-2.615418	-3.250801
H	3.905385	-3.530312	-2.524580
H	-0.959080	-1.290425	-0.834754
H	-1.499971	-0.426407	-2.267797
H	-3.315018	2.659466	1.637445
H	-1.680277	2.200017	2.100643
H	-1.922492	3.250394	0.719112
H	-5.510453	0.000520	0.115031
H	-5.037860	1.367888	1.111958
H	-4.130765	-0.191460	2.865830
H	-5.377999	-2.262601	3.063177
H	-6.059596	-2.045692	1.363233

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	1.339973
O1	C12	1.428386
O2	C10	1.207327
O3	C18	1.212406
C4	C5	1.487447
C4	C6	1.519124
C4	C7	1.508174
C4	C8	1.510852
C5	C6	1.529934
C5	C9	1.485115
C5	H23	1.087286
C6	H24	1.083747
C6	C10	1.470678
C7	H26	1.091976
C7	H25	1.091861
C7	H27	1.086219
C8	H29	1.090908
C8	H30	1.092126
C8	H28	1.091814
C9	C11	1.334678
C9	H31	1.086405
C11	C13	1.496732
C11	C14	1.498025
C12	C16	1.505315
C12	H32	1.093862
C12	C15	1.524759
C13	H33	1.093512
C13	H35	1.088652
C13	H34	1.093612
C14	H38	1.093322
C14	H37	1.093311
C14	H36	1.090007
C15	H40	1.090429
C15	C18	1.512105
C15	H39	1.093295
C16	C19	1.482729
C16	C17	1.341602
C17	C20	1.494335
C17	C18	1.469438
C19	H43	1.091864
C19	H42	1.092599
C19	H41	1.088585
C20	H45	1.092691
C20	H44	1.092255
C20	C21	1.501619
C21	H46	1.086469
C21	C22	1.326664
C22	H47	1.082814
C22	H48	1.084096

Solvation input


CPCM Dielectric	-0.03097827Eh
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	-965.42668536	Eh
Nuclear Repulsion	1826.57435901	Eh
Electronic Energy	-2792.00104437	Eh
One Electron Energy	-4939.82923131	Eh
Two Electron Energy	2147.82818694	Eh
Potential Energy	-1926.42821940	Eh
Kinetic Energy	961.00153404	Eh
Virial Ratio	2.00460473
Dispersion correction	-0.023586037	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.78150	-12.76110	1.02040
y	0.13605	1.36410	1.50015
z	5.05638	-3.43574	1.62063
μ [Debye]			6.18348

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42668536	Eh
Final Single Point Energy	-965.4502714
CPCM Dielectric	-0.03097827	Eh
Nuclear Repulsion	1826.57435901	Eh
Dispersion correction	-0.023586037	Eh

Report data

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