iprovalicarb_CONF432_octanol

Title:	iprovalicarb_CONF432_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399001
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H28N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
iprovalicarb_CONF432_octanol
O	2.285441	-2.125428	-1.364296
O	0.394283	2.777265	0.127000
O	0.516404	1.564084	-1.775434
N	0.813083	-1.266671	0.122275
N	1.937211	1.209670	-0.044156
C	2.654531	0.126054	-0.667383
C	4.043839	-0.061970	-0.031696
C	1.888170	-1.199005	-0.667004
C	-0.054990	-2.428491	0.237067
C	4.891325	1.192929	-0.196398
C	3.989893	-0.502968	1.427086
C	-1.497712	-1.975144	0.207978
C	0.283404	-3.246684	1.477828
C	0.909946	1.834176	-0.658685
C	-2.318442	-2.296835	-0.866236
C	-2.037949	-1.211668	1.240928
C	-4.178364	-1.096990	0.113091
C	-3.638226	-1.868315	-0.911288
C	-3.353531	-0.778254	1.190919
C	-0.788067	3.481343	-0.307224
C	-5.589854	-0.595529	0.048397
C	-0.828260	4.758430	0.503049
C	-2.020005	2.624218	-0.093260
H	2.812550	0.369572	-1.721630
H	4.519364	-0.861413	-0.604951
H	0.125103	-3.046464	-0.643158
H	5.911582	1.008540	0.142062
H	4.504743	2.031692	0.385347
H	4.942383	1.507083	-1.239904
H	3.536442	0.247453	2.078672
H	3.440838	-1.435851	1.561671
H	5.000225	-0.672023	1.800964
H	0.598076	-0.470354	0.703483
H	2.194593	1.510466	0.883933
H	-0.370769	-4.115828	1.554368
H	1.312448	-3.605017	1.429328
H	0.172371	-2.660317	2.391066
H	-1.925045	-2.892735	-1.681563
H	-1.431866	-0.945848	2.100100
H	-4.254292	-2.139419	-1.760847
H	-3.746356	-0.183080	2.007297
H	-0.686792	3.729267	-1.366173
H	-5.630346	0.404819	-0.388267
H	-6.218293	-1.240545	-0.565545
H	-6.040420	-0.531007	1.038734
H	0.068970	5.358576	0.349630
H	-1.684318	5.359897	0.197104
H	-0.929716	4.552874	1.569910
H	-2.134329	2.355761	0.958280
H	-1.994059	1.709575	-0.684715
H	-2.908674	3.181255	-0.392548

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	1.225683
O2	C14	1.331400
O2	C20	1.442993
O3	C14	1.214477
N4	C8	1.335422
N4	H33	1.009035
N4	C9	1.454838
N5	H34	1.008996
N5	C6	1.441244
N5	C14	1.350158
C6	C7	1.539360
C6	H24	1.093484
C6	C8	1.530716
C7	C10	1.523198
C7	C11	1.524937
C7	H25	1.092636
C9	C12	1.512553
C9	H26	1.090468
C9	C13	1.524283
C10	H29	1.090965
C10	H28	1.091511
C10	H27	1.090632
C11	H32	1.090475
C11	H31	1.090800
C11	H30	1.092389
C12	C16	1.393462
C12	C15	1.389611
C13	H36	1.090727
C13	H37	1.090944
C13	H35	1.090510
C15	C18	1.388340
C15	H38	1.083797
C16	H39	1.084515
C16	C19	1.386039
C17	C21	1.499317
C17	C18	1.391418
C17	C19	1.394150
C18	H40	1.083875
C19	H41	1.083982
C20	H42	1.092289
C20	C23	1.515954
C20	C22	1.512980
C21	H43	1.092251
C21	H45	1.089927
C21	H44	1.089911
C22	H46	1.090291
C22	H47	1.090046
C22	H48	1.091210
C23	H50	1.089525
C23	H51	1.090686
C23	H49	1.091272

Solvation input


CPCM Dielectric	-0.04146515Eh
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	-1038.16597580	Eh
Nuclear Repulsion	2062.59209577	Eh
Electronic Energy	-3100.75807156	Eh
One Electron Energy	-5510.34639682	Eh
Two Electron Energy	2409.58832526	Eh
Potential Energy	-2071.57467664	Eh
Kinetic Energy	1033.40870085	Eh
Virial Ratio	2.00460348
Dispersion correction	-0.026618037	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.45798	-0.35238	-0.81036
y	7.68085	-6.13751	1.54334
z	10.44724	-7.81266	2.63458
μ [Debye]			8.02966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.1659758	Eh
Final Single Point Energy	-1038.19259383
CPCM Dielectric	-0.04146515	Eh
Nuclear Repulsion	2062.59209577	Eh
Dispersion correction	-0.026618037	Eh

Report data

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