Prallethrin_RS_CONF85_octanol

Title:	Prallethrin_RS_CONF85_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445680
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RS_CONF85_octanol
O	-0.457437	-0.285772	0.682866
O	-1.311990	0.144167	2.702528
O	3.862319	-1.256745	-0.588264
C	-3.078539	0.627509	-0.483517
C	-3.191582	-0.853656	-0.326156
C	-2.788818	-0.003934	0.871426
C	-1.984201	1.256058	-1.312434
C	-4.370436	1.408716	-0.542226
C	-2.277019	-1.850194	-0.941972
C	-1.463597	-0.037293	1.515927
C	-2.160615	-2.085405	-2.251131
C	0.879262	-0.386163	1.172305
C	-1.241774	-3.151722	-2.766494
C	-2.912395	-1.334974	-3.306435
C	1.642119	-1.434002	0.373489
C	1.632988	0.901700	0.946272
C	2.786197	0.685921	0.296443
C	2.910209	-0.734430	-0.050456
C	1.114779	2.190086	1.462168
C	3.845461	1.690514	-0.049606
C	4.525966	2.214274	1.128433
C	5.073225	2.646452	2.107143
H	-4.214405	-1.211845	-0.225542
H	-3.565450	0.140871	1.613396
H	-1.618524	2.172272	-0.843363
H	-1.134033	0.604841	-1.491614
H	-2.389078	1.536853	-2.286347
H	-5.146986	0.965674	0.082873
H	-4.223261	2.438322	-0.209249
H	-4.748973	1.443120	-1.566324
H	-1.714396	-2.481243	-0.260295
H	0.870884	-0.624257	2.238559
H	1.088377	-1.731029	-0.521199
H	1.858497	-2.339571	0.940680
H	-0.479473	-2.726022	-3.424886
H	-0.731944	-3.682389	-1.962279
H	-1.786715	-3.888206	-3.362959
H	-3.478756	-2.029352	-3.933196
H	-3.614520	-0.608058	-2.902237
H	-2.227774	-0.809316	-3.977245
H	0.971026	2.138847	2.543622
H	0.140094	2.420522	1.025583
H	1.780750	3.022868	1.246138
H	4.581743	1.231215	-0.713376
H	3.409595	2.522179	-0.609661
H	5.560154	3.027790	2.976343

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	1.427022
O1	C10	1.329696
O2	C10	1.209932
O3	C18	1.211843
C4	C6	1.522672
C4	C8	1.510870
C4	C7	1.509885
C4	C5	1.493784
C5	C9	1.486184
C5	H23	1.088388
C5	C6	1.522645
C6	C10	1.474010
C6	H24	1.083811
C7	H26	1.085806
C7	H27	1.091457
C7	H25	1.092335
C8	H30	1.092360
C8	H29	1.092073
C8	H28	1.090901
C9	C11	1.335205
C9	H31	1.086025
C11	C13	1.498966
C11	C14	1.497326
C12	C16	1.509233
C12	C15	1.522506
C12	H32	1.092546
C13	H37	1.093225
C13	H35	1.093528
C13	H36	1.090090
C14	H40	1.093164
C14	H39	1.088468
C14	H38	1.093506
C15	H34	1.090220
C15	H33	1.093308
C15	C18	1.509034
C16	C19	1.481428
C16	C17	1.341167
C17	C18	1.467350
C17	C20	1.500332
C19	H43	1.087985
C19	H41	1.092169
C19	H42	1.092574
C20	C21	1.457802
C20	H44	1.092546
C20	H45	1.093301
C21	C22	1.201725
C22	H46	1.066784

Solvation input


CPCM Dielectric	-0.03220314Eh
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	-964.16637486	Eh
Nuclear Repulsion	1829.77359441	Eh
Electronic Energy	-2793.93996928	Eh
One Electron Energy	-4943.83978661	Eh
Two Electron Energy	2149.89981733	Eh
Potential Energy	-1923.93723584	Eh
Kinetic Energy	959.77086097	Eh
Virial Ratio	2.00457975
Dispersion correction	-0.024996901	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.47952	17.64195	-1.83758
y	1.40453	-0.61074	0.79379
z	-14.84805	13.93970	-0.90834
μ [Debye]			5.58727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16637486	Eh
Final Single Point Energy	-964.19137177
CPCM Dielectric	-0.03220314	Eh
Nuclear Repulsion	1829.77359441	Eh
Dispersion correction	-0.024996901	Eh

Report data

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