dodemorph_cis_CONF54_octanol

Title:	dodemorph_cis_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438085
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H35NO
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

55
dodemorph_cis_CONF54_octanol
O	-4.412083	-0.349572	0.473422
N	-1.850470	0.343875	-0.470020
C	-0.459645	0.301090	-0.916025
C	0.306086	-1.012476	-0.618049
C	0.287938	1.554610	-0.450379
C	-2.748866	-0.461845	-1.269380
C	-2.084899	0.091137	0.936669
C	-4.192851	-0.145883	-0.909507
C	-3.532910	0.404920	1.287506
C	1.009226	-1.141483	0.735767
C	1.704706	1.647547	-1.013903
C	2.026318	-2.287623	0.779178
C	2.647196	2.508651	-0.179020
C	3.317273	-2.118747	-0.037209
C	4.126307	2.314251	-0.523983
C	4.476225	-1.404893	0.670058
C	4.599044	0.857431	-0.515980
C	4.368002	0.115313	0.800525
C	-5.173868	-1.012568	-1.668475
C	-3.851465	0.080242	2.731132
H	-0.521037	0.366604	-2.008436
H	1.046798	-1.144533	-1.411378
H	-0.379781	-1.857272	-0.742830
H	0.337279	1.577686	0.642329
H	-0.295169	2.432085	-0.741125
H	-2.580531	-1.546659	-1.145024
H	-2.594075	-0.232289	-2.326694
H	-1.435482	0.723035	1.545227
H	-1.879054	-0.955287	1.220494
H	-4.376171	0.912031	-1.154967
H	-3.700518	1.478501	1.108832
H	0.269107	-1.315248	1.520182
H	1.501478	-0.206504	1.005859
H	1.675749	2.012287	-2.045311
H	2.124039	0.644294	-1.075057
H	1.518655	-3.197021	0.441146
H	2.299206	-2.479336	1.822198
H	2.490461	2.275626	0.878893
H	2.388291	3.566618	-0.284892
H	3.102924	-1.634019	-0.995071
H	3.672585	-3.118336	-0.301500
H	4.729785	2.896995	0.179159
H	4.328024	2.737486	-1.513131
H	5.404266	-1.639685	0.137324
H	4.592387	-1.844271	1.666092
H	5.667697	0.834698	-0.751037
H	4.117278	0.318261	-1.336237
H	3.395281	0.374061	1.221639
H	5.101976	0.464857	1.533309
H	-5.057201	-0.866288	-2.742577
H	-5.018329	-2.071699	-1.453763
H	-6.203947	-0.761246	-1.411619
H	-4.886210	0.327650	2.972766
H	-3.697659	-0.979754	2.943338
H	-3.210403	0.653401	3.401372

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	C8	1.414936
O1	C9	1.415958
N2	C7	1.448312
N2	C3	1.461214
N2	C6	1.447507
C3	C5	1.531998
C3	H21	1.096094
C3	C4	1.549384
C4	H23	1.095292
C4	H22	1.093373
C4	C10	1.530969
C5	H24	1.094065
C5	H25	1.092936
C5	C11	1.527556
C6	C8	1.521326
C6	H26	1.104818
C6	H27	1.092963
C7	C9	1.522591
C7	H28	1.091504
C7	H29	1.103600
C8	H30	1.101380
C8	C19	1.513132
C9	H31	1.101178
C9	C20	1.513588
C10	H33	1.090618
C10	C12	1.532970
C10	H32	1.092372
C11	H34	1.094384
C11	H35	1.089081
C11	C13	1.525391
C12	H37	1.095040
C12	C14	1.536741
C12	H36	1.094985
C13	H39	1.094319
C13	H38	1.094553
C13	C15	1.531196
C14	C16	1.533944
C14	H41	1.093286
C14	H40	1.094717
C15	C17	1.531623
C15	H43	1.094638
C15	H42	1.094616
C16	C18	1.529627
C16	H45	1.094820
C16	H44	1.095533
C17	H47	1.093446
C17	H46	1.094435
C17	C18	1.528825
C18	H48	1.091088
C18	H49	1.094473
C19	H51	1.091811
C19	H50	1.090277
C19	H52	1.090963
C20	H53	1.091006
C20	H55	1.090272
C20	H54	1.091915

Solvation input


CPCM Dielectric	-0.01255796Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-837.07643580	Eh
Nuclear Repulsion	1738.60766667	Eh
Electronic Energy	-2575.68410247	Eh
One Electron Energy	-4587.30774556	Eh
Two Electron Energy	2011.62364309	Eh
Potential Energy	-1669.87505926	Eh
Kinetic Energy	832.79862346	Eh
Virial Ratio	2.00513667
Dispersion correction	-0.029414587	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.05055	-12.28553	0.76502
y	-1.34713	1.40487	0.05774
z	0.77061	-1.02190	-0.25129
μ [Debye]			2.05199

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.0764358	Eh
Final Single Point Energy	-837.10585039
CPCM Dielectric	-0.01255796	Eh
Nuclear Repulsion	1738.60766667	Eh
Dispersion correction	-0.029414587	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License