iprovalicarb_CONF364_octanol

Title:	iprovalicarb_CONF364_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399020
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_CONF364_octanol
O	1.909644	-2.114707	-1.448870
O	0.475827	2.831463	0.357469
O	0.224461	1.586485	-1.510502
N	0.844421	-1.274756	0.364480
N	1.911516	1.200074	-0.047693
C	2.480683	0.108347	-0.797944
C	3.963483	-0.104991	-0.445247
C	1.703798	-1.203139	-0.656590
C	-0.039686	-2.395847	0.629979
C	4.785111	1.134480	-0.780358
C	4.186672	-0.541167	0.999026
C	-1.472447	-2.020185	0.316669
C	0.133337	-2.870530	2.066949
C	0.816811	1.859102	-0.485781
C	-2.111779	-0.992491	1.003665
C	-2.182273	-2.685727	-0.677022
C	-4.133969	-1.306451	-0.290897
C	-3.420280	-0.642477	0.703826
C	-3.491592	-2.336194	-0.974379
C	-0.684445	3.636539	0.054253
C	-5.549168	-0.932992	-0.617410
C	-0.514120	4.920796	0.836266
C	-1.956535	2.899722	0.424465
H	2.436880	0.355086	-1.862605
H	4.302569	-0.915249	-1.095836
H	0.258439	-3.202494	-0.039658
H	5.849567	0.926019	-0.663668
H	4.547546	1.976919	-0.128008
H	4.623754	1.455569	-1.811038
H	3.664650	-1.468276	1.239816
H	5.248712	-0.717979	1.174262
H	3.871342	0.216080	1.720955
H	0.751203	-0.466815	0.962485
H	2.362942	1.515433	0.797967
H	1.161130	-3.188756	2.245343
H	-0.106264	-2.082806	2.783523
H	-0.521868	-3.717199	2.271385
H	-1.590556	-0.447882	1.783643
H	-1.705713	-3.487088	-1.229966
H	-3.892540	0.164613	1.252277
H	-4.019806	-2.871141	-1.755650
H	-0.686754	3.864369	-1.014558
H	-6.238587	-1.749176	-0.392870
H	-5.875355	-0.061836	-0.049720
H	-5.666825	-0.700748	-1.677171
H	0.407619	5.436893	0.564538
H	-1.344488	5.592995	0.620136
H	-0.503919	4.738379	1.912450
H	-2.818731	3.536332	0.221396
H	-1.971243	2.648026	1.486593
H	-2.084179	1.985068	-0.153144

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	1.225168
O2	C14	1.331475
O2	C20	1.444409
O3	C14	1.214599
N4	C9	1.452233
N4	H33	1.009489
N4	C8	1.336504
N5	C6	1.441768
N5	H34	1.009147
N5	C14	1.350784
C6	H24	1.093756
C6	C7	1.539027
C6	C8	1.530858
C7	H25	1.093052
C7	C11	1.525119
C7	C10	1.524356
C9	H26	1.089941
C9	C13	1.523202
C9	C12	1.513965
C10	H28	1.091651
C10	H29	1.091529
C10	H27	1.090935
C11	H30	1.090879
C11	H31	1.090825
C11	H32	1.092720
C12	C15	1.391713
C12	C16	1.390763
C13	H35	1.090619
C13	H36	1.091511
C13	H37	1.089925
C15	C18	1.387295
C15	H38	1.084729
C16	C19	1.387412
C16	H39	1.083991
C17	C18	1.392727
C17	C19	1.392899
C17	C21	1.499623
C18	H40	1.084077
C19	H41	1.084234
C20	C23	1.515971
C20	H42	1.092826
C20	C22	1.513232
C21	H43	1.091729
C21	H45	1.091272
C21	H44	1.089763
C22	H47	1.089988
C22	H48	1.091582
C22	H46	1.090777
C23	H51	1.089274
C23	H49	1.090821
C23	H50	1.091642

Solvation input


CPCM Dielectric	-0.04275350Eh
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	-1038.16583771	Eh
Nuclear Repulsion	2060.08294847	Eh
Electronic Energy	-3098.24878618	Eh
One Electron Energy	-5505.58212249	Eh
Two Electron Energy	2407.33333631	Eh
Potential Energy	-2071.56443277	Eh
Kinetic Energy	1033.39859506	Eh
Virial Ratio	2.00461317
Dispersion correction	-0.026370507	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.23225	-1.39732	-0.16507
y	8.50371	-6.92419	1.57952
z	9.56409	-6.93250	2.63158
μ [Debye]			7.81262

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16583771	Eh
Final Single Point Energy	-1038.19220822
CPCM Dielectric	-0.0427535	Eh
Nuclear Repulsion	2060.08294847	Eh
Dispersion correction	-0.026370507	Eh

Report data

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