iprovalicarb_CONF208_octanol

Title:	iprovalicarb_CONF208_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399045
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_CONF208_octanol
O	-0.758482	0.520553	-1.454440
O	2.361759	3.665224	-0.957106
O	3.455045	1.930455	-0.015199
N	0.066378	-1.439313	-0.677235
N	1.190669	1.943263	-0.242754
C	0.951336	0.607816	0.235432
C	0.375542	0.572444	1.669924
C	0.005117	-0.102483	-0.728670
C	-0.854212	-2.333800	-1.359095
C	1.346837	1.214742	2.652111
C	-1.002937	1.214874	1.768034
C	-1.917408	-2.842482	-0.409035
C	-0.082683	-3.471010	-2.015201
C	2.423570	2.467085	-0.373932
C	-3.264152	-2.585154	-0.641367
C	-1.575624	-3.590705	0.713836
C	-3.903331	-3.820640	1.340684
C	-4.240813	-3.067297	0.218684
C	-2.552718	-4.070403	1.573515
C	3.581020	4.404850	-1.165846
C	-4.964697	-4.350490	2.258676
C	3.956697	5.162422	0.092158
C	3.315753	5.325598	-2.337836
H	1.906143	0.077393	0.247175
H	0.278053	-0.484449	1.940045
H	-1.341005	-1.752469	-2.142292
H	2.335925	0.756268	2.605656
H	0.980292	1.101101	3.673589
H	1.462163	2.284279	2.466530
H	-1.349091	1.202833	2.802669
H	-0.986563	2.258455	1.446717
H	-1.754486	0.691035	1.175771
H	0.733401	-1.861439	-0.046617
H	0.408754	2.448248	-0.633744
H	-0.766108	-4.143822	-2.533032
H	0.628006	-3.083462	-2.746089
H	0.471822	-4.060319	-1.282273
H	-3.556798	-2.000832	-1.506326
H	-0.535340	-3.810576	0.928405
H	-5.283170	-2.852016	0.011955
H	-2.258087	-4.651910	2.439458
H	4.380276	3.708867	-1.430534
H	-4.532770	-4.842243	3.129787
H	-5.618630	-3.553957	2.617120
H	-5.600287	-5.079210	1.751644
H	4.869075	5.734456	-0.081264
H	3.171814	5.864368	0.379641
H	4.145773	4.493165	0.931856
H	3.051222	4.764271	-3.234795
H	4.213837	5.901494	-2.562350
H	2.511983	6.031816	-2.121601

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	1.223928
O2	C14	1.333960
O2	C20	1.441255
O3	C14	1.216800
N4	C8	1.339221
N4	C9	1.453453
N4	H33	1.010341
N5	H34	1.009591
N5	C6	1.438527
N5	C14	1.345973
C6	H24	1.092311
C6	C7	1.546143
C6	C8	1.526220
C7	H25	1.095213
C7	C10	1.523369
C7	C11	1.523990
C9	H26	1.090097
C9	C12	1.513855
C9	C13	1.522819
C10	H29	1.091627
C10	H27	1.091170
C10	H28	1.091186
C11	H30	1.091072
C11	H31	1.092050
C11	H32	1.090875
C12	C15	1.390653
C12	C16	1.391939
C13	H35	1.089906
C13	H36	1.090628
C13	H37	1.091762
C15	H38	1.084079
C15	C18	1.387810
C16	C19	1.387037
C16	H39	1.084700
C17	C19	1.393107
C17	C18	1.392948
C17	C21	1.499983
C18	H40	1.084247
C19	H41	1.083889
C20	H42	1.092365
C20	C23	1.513838
C20	C22	1.515791
C21	H43	1.089595
C21	H44	1.091135
C21	H45	1.091828
C22	H46	1.090748
C22	H48	1.090297
C22	H47	1.091520
C23	H51	1.091580
C23	H49	1.090688
C23	H50	1.090237

Solvation input


CPCM Dielectric	-0.03685737Eh
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	-1038.16634578	Eh
Nuclear Repulsion	1966.42623086	Eh
Electronic Energy	-3004.59257664	Eh
One Electron Energy	-5318.37732463	Eh
Two Electron Energy	2313.78474799	Eh
Potential Energy	-2071.56178423	Eh
Kinetic Energy	1033.39543846	Eh
Virial Ratio	2.00461673
Dispersion correction	-0.024057655	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.95985	-2.27301	-0.31317
y	5.01387	-6.18464	-1.17077
z	7.79874	-7.05237	0.74637
μ [Debye]			3.61779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16634578	Eh
Final Single Point Energy	-1038.19040343
CPCM Dielectric	-0.03685737	Eh
Nuclear Repulsion	1966.42623086	Eh
Dispersion correction	-0.024057655	Eh

Report data

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