iprovalicarb_CONF200_octanol

Title:	iprovalicarb_CONF200_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399047
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_CONF200_octanol
O	-0.722278	0.121562	-1.391094
O	1.897502	3.762133	-0.943654
O	3.290091	2.212770	-0.076143
N	0.459074	-1.683596	-0.726039
N	1.057920	1.832859	-0.279514
C	1.071665	0.468211	0.177251
C	0.601814	0.308138	1.643039
C	0.186655	-0.372217	-0.737161
C	-0.420045	-2.680079	-1.315275
C	1.490228	1.106324	2.587914
C	-0.865118	0.677547	1.833960
C	-1.616627	-2.940101	-0.424742
C	0.373147	-3.947439	-1.595790
C	2.175043	2.573054	-0.402771
C	-2.911545	-2.754208	-0.894228
C	-1.447765	-3.365302	0.889896
C	-3.843888	-3.430874	1.235338
C	-4.007601	-2.999437	-0.078851
C	-2.543750	-3.605961	1.704864
C	2.974803	4.701955	-1.135908
C	-5.032169	-3.708395	2.108153
C	3.225324	5.478167	0.141669
C	2.557238	5.595855	-2.283906
H	2.097857	0.099105	0.113586
H	0.721399	-0.751584	1.892165
H	-0.778073	-2.283739	-2.267184
H	2.543174	0.842122	2.479082
H	1.208978	0.908521	3.623593
H	1.391664	2.181462	2.426523
H	-1.067651	1.703979	1.520207
H	-1.540929	0.019150	1.286272
H	-1.137669	0.602531	2.887811
H	1.203457	-2.013802	-0.128712
H	0.187748	2.203885	-0.631420
H	-0.267296	-4.698881	-2.056081
H	1.199391	-3.744697	-2.278449
H	0.784773	-4.377223	-0.680381
H	-3.068566	-2.413263	-1.911283
H	-0.451175	-3.511978	1.291836
H	-5.006613	-2.845518	-0.471067
H	-2.384182	-3.936706	2.724747
H	3.878296	4.157420	-1.419027
H	-4.736794	-3.895118	3.140291
H	-5.733887	-2.873053	2.108847
H	-5.582349	-4.585750	1.761719
H	2.334254	6.028444	0.450093
H	3.531123	4.828767	0.962344
H	4.025444	6.201981	-0.018261
H	2.391072	5.022399	-3.196825
H	3.344725	6.321173	-2.488999
H	1.645445	6.150279	-2.053702

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	1.223767
O2	C14	1.335475
O2	C20	1.442499
O3	C14	1.216480
N4	H33	1.009922
N4	C8	1.339422
N4	C9	1.453626
N5	C6	1.439127
N5	C14	1.345751
N5	H34	1.009305
C6	C7	1.547552
C6	H24	1.092411
C6	C8	1.525028
C7	H25	1.095160
C7	C10	1.522882
C7	C11	1.524731
C9	H26	1.091513
C9	C13	1.521198
C9	C12	1.514090
C10	H29	1.091643
C10	H27	1.091028
C10	H28	1.091265
C11	H32	1.091106
C11	H30	1.092256
C11	H31	1.090949
C12	C16	1.391971
C12	C15	1.389887
C13	H35	1.089358
C13	H36	1.090783
C13	H37	1.091844
C15	H38	1.084113
C15	C18	1.387918
C16	H39	1.084556
C16	C19	1.386821
C17	C18	1.392851
C17	C19	1.393366
C17	C21	1.500279
C18	H40	1.084228
C19	H41	1.083981
C20	H42	1.092234
C20	C23	1.513710
C20	C22	1.515740
C21	H44	1.090965
C21	H43	1.089688
C21	H45	1.092001
C22	H48	1.090723
C22	H47	1.090294
C22	H46	1.091758
C23	H51	1.091671
C23	H49	1.090818
C23	H50	1.090085

Solvation input


CPCM Dielectric	-0.03755870Eh
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	-1038.16670184	Eh
Nuclear Repulsion	1987.75662570	Eh
Electronic Energy	-3025.92332753	Eh
One Electron Energy	-5361.24152843	Eh
Two Electron Energy	2335.31820090	Eh
Potential Energy	-2071.55953729	Eh
Kinetic Energy	1033.39283546	Eh
Virial Ratio	2.00461960
Dispersion correction	-0.025122191	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.01329	-1.11000	-0.09671
y	5.25063	-6.41258	-1.16195
z	8.63327	-7.89598	0.73729
μ [Debye]			3.50647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16670184	Eh
Final Single Point Energy	-1038.19182403
CPCM Dielectric	-0.0375587	Eh
Nuclear Repulsion	1987.7566257	Eh
Dispersion correction	-0.025122191	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License