cinmethylin_CONF23_octanol

Title:	cinmethylin_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375199
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cinmethylin_CONF23_octanol
O	2.500226	-0.042751	-0.811630
O	-0.419837	-0.125980	-1.168121
C	2.477045	1.002710	0.159792
C	1.609262	-0.950119	-0.168415
C	0.345756	-0.090312	0.014995
C	0.968036	1.295029	0.290541
C	2.914466	0.258991	1.434534
C	2.250339	-1.113264	1.223979
C	3.373506	2.158080	-0.261227
C	1.447977	-2.227314	-0.951177
C	3.047337	2.703503	-1.648186
C	3.332571	3.275509	0.775506
C	-1.677434	0.510907	-1.073808
C	-2.631343	-0.190139	-0.141364
C	-3.151658	-1.456334	-0.450125
C	-2.978270	0.417552	1.060998
C	-4.007459	-2.064587	0.464670
C	-2.814744	-2.156664	-1.734172
C	-3.830953	-0.200270	1.965635
C	-4.345392	-1.450681	1.663738
H	-0.247470	-0.455154	0.860854
H	0.637266	2.019529	-0.456968
H	0.703329	1.694253	1.269824
H	2.588250	0.759689	2.345767
H	4.002933	0.175721	1.475497
H	2.986975	-1.918285	1.209275
H	1.514843	-1.363108	1.989765
H	4.397583	1.766178	-0.289206
H	2.395852	-2.764807	-1.010108
H	0.730983	-2.883109	-0.455306
H	1.096557	-2.051115	-1.967253
H	3.763676	3.479905	-1.922781
H	3.094431	1.933896	-2.418665
H	2.054578	3.156141	-1.688851
H	2.339566	3.725293	0.842783
H	4.030261	4.070870	0.508087
H	3.607892	2.926299	1.771887
H	-2.077684	0.531822	-2.090389
H	-1.568632	1.557066	-0.759861
H	-2.568286	1.394222	1.293206
H	-4.420711	-3.039356	0.232449
H	-3.009744	-1.526496	-2.604315
H	-1.763346	-2.441887	-1.780432
H	-3.405904	-3.064298	-1.849332
H	-4.085572	0.289803	2.896682
H	-5.011981	-1.949968	2.355606

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	C3	1.427301
O1	C4	1.425082
O2	C13	1.412823
O2	C5	1.409670
C3	C6	1.542613
C3	C9	1.521768
C3	C7	1.539293
C4	C10	1.506637
C4	C8	1.541544
C4	C5	1.539271
C5	C6	1.543479
C5	H21	1.095675
C6	H23	1.090158
C6	H22	1.092281
C7	H24	1.089707
C7	H25	1.092416
C7	C8	1.538987
C8	H26	1.091287
C8	H27	1.090782
C9	C12	1.524841
C9	H28	1.096861
C9	C11	1.525624
C10	H31	1.089474
C10	H29	1.091256
C10	H30	1.090887
C11	H33	1.090023
C11	H34	1.091836
C11	H32	1.091487
C12	H37	1.091112
C12	H35	1.092195
C12	H36	1.091276
C13	C14	1.506937
C13	H39	1.097656
C13	H38	1.092737
C14	C16	1.391158
C14	C15	1.403321
C15	C17	1.392558
C15	C18	1.500916
C16	C19	1.388215
C16	H40	1.084385
C17	C20	1.388828
C17	H41	1.083918
C18	H43	1.090381
C18	H42	1.091918
C18	H44	1.089280
C19	H45	1.082521
C19	C20	1.385394
C20	H46	1.082733

Solvation input


CPCM Dielectric	-0.01970409Eh
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	-852.12309122	Eh
Nuclear Repulsion	1665.62487072	Eh
Electronic Energy	-2517.74796194	Eh
One Electron Energy	-4465.74632503	Eh
Two Electron Energy	1947.99836309	Eh
Potential Energy	-1700.17761322	Eh
Kinetic Energy	848.05452200	Eh
Virial Ratio	2.00479753
Dispersion correction	-0.023930386	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.99236	-11.48156	-0.48920
y	5.64469	-5.37963	0.26506
z	-0.22248	1.36638	1.14390
μ [Debye]			3.23328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.12309122	Eh
Final Single Point Energy	-852.14702161
CPCM Dielectric	-0.01970409	Eh
Nuclear Repulsion	1665.62487072	Eh
Dispersion correction	-0.023930386	Eh

Report data

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