iprovalicarb_CONF398_octanol

Title:	iprovalicarb_CONF398_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399011
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_CONF398_octanol
O	2.007508	-2.311257	-0.907629
O	0.750811	3.050395	0.703723
O	0.551331	2.361819	-1.436152
N	0.467787	-1.305481	0.411322
N	1.621048	1.108978	0.137220
C	2.105103	0.074195	-0.742082
C	3.640178	0.052622	-0.825549
C	1.526059	-1.302971	-0.405471
C	-0.273832	-2.490914	0.804369
C	4.158513	1.361595	-1.407498
C	4.301485	-0.249130	0.515181
C	-1.712148	-2.401446	0.342942
C	-0.174964	-2.704111	2.310460
C	0.946216	2.196742	-0.299977
C	-2.539004	-1.355785	0.750803
C	-2.252641	-3.378200	-0.483140
C	-4.406065	-2.272224	-0.490114
C	-3.860068	-1.292388	0.339287
C	-3.579556	-3.316368	-0.890717
C	0.067007	4.292795	0.439706
C	-5.829786	-2.181535	-0.952265
C	1.028851	5.303089	-0.153735
C	-0.501143	4.745743	1.766991
H	1.722933	0.297817	-1.742437
H	3.900602	-0.748336	-1.520829
H	0.193765	-3.337895	0.302387
H	3.706331	1.578169	-2.377323
H	5.238950	1.313810	-1.552962
H	3.958442	2.209581	-0.748968
H	4.133868	0.545614	1.246322
H	3.951714	-1.185888	0.952832
H	5.381982	-0.337163	0.391907
H	0.152722	-0.417568	0.774687
H	1.979570	1.134625	1.081389
H	-0.720852	-3.600346	2.606333
H	0.865606	-2.826279	2.613882
H	-0.592799	-1.860246	2.862638
H	-2.157265	-0.576989	1.402547
H	-1.632996	-4.204318	-0.812893
H	-4.479783	-0.467267	0.671754
H	-3.974033	-4.096212	-1.531938
H	-0.753105	4.106970	-0.257882
H	-5.930263	-1.476019	-1.780302
H	-6.202254	-3.144609	-1.300458
H	-6.489839	-1.834323	-0.156616
H	1.438420	4.969835	-1.107379
H	0.507683	6.244115	-0.333858
H	1.857731	5.504779	0.527139
H	-1.184848	4.004989	2.183618
H	-1.061376	5.670562	1.628486
H	0.286908	4.938455	2.497219

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	1.224988
O2	C14	1.332036
O2	C20	1.442515
O3	C14	1.214116
N4	C8	1.336823
N4	H33	1.009797
N4	C9	1.452493
N5	H34	1.010273
N5	C14	1.352690
N5	C6	1.441616
C6	C7	1.537494
C6	C8	1.531400
C6	H24	1.093970
C7	H25	1.092139
C7	C11	1.525103
C7	C10	1.523400
C9	C13	1.524316
C9	H26	1.089959
C9	C12	1.513166
C10	H29	1.092140
C10	H28	1.091232
C10	H27	1.091757
C11	H32	1.091064
C11	H31	1.091510
C11	H30	1.092831
C12	C16	1.388738
C12	C15	1.394076
C13	H37	1.091602
C13	H35	1.090308
C13	H36	1.090768
C15	H38	1.084905
C15	C18	1.385126
C16	C19	1.389477
C16	H39	1.084052
C17	C21	1.499596
C17	C19	1.390625
C17	C18	1.395026
C18	H40	1.084161
C19	H41	1.083943
C20	H42	1.092586
C20	C23	1.513156
C20	C22	1.515919
C21	H44	1.089717
C21	H43	1.092471
C21	H45	1.090543
C22	H47	1.090683
C22	H48	1.091472
C22	H46	1.090065
C23	H51	1.091511
C23	H50	1.090108
C23	H49	1.090755

Solvation input


CPCM Dielectric	-0.03866609Eh
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	-1038.16607121	Eh
Nuclear Repulsion	1993.61901275	Eh
Electronic Energy	-3031.78508396	Eh
One Electron Energy	-5372.18100470	Eh
Two Electron Energy	2340.39592074	Eh
Potential Energy	-2071.56406380	Eh
Kinetic Energy	1033.39799259	Eh
Virial Ratio	2.00461398
Dispersion correction	-0.023845652	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.07008	-4.82674	-0.75666
y	11.65973	-10.27743	1.38231
z	6.46858	-4.28651	2.18207
μ [Debye]			6.84152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16607121	Eh
Final Single Point Energy	-1038.18991686
CPCM Dielectric	-0.03866609	Eh
Nuclear Repulsion	1993.61901275	Eh
Dispersion correction	-0.023845652	Eh

Report data

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