iprovalicarb_CONF244_octanol

Title:	iprovalicarb_CONF244_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399036
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_CONF244_octanol
O	0.562957	-0.652654	-1.421704
O	3.153644	3.176609	-0.689168
O	2.150629	3.043203	1.331102
N	0.276013	-1.383057	0.697834
N	1.543773	1.698710	-0.393599
C	0.508352	0.993627	0.322469
C	-0.862168	1.703392	0.232403
C	0.452318	-0.427897	-0.222181
C	0.064593	-2.785591	0.377022
C	-1.377396	1.852504	-1.193754
C	-1.902213	1.032180	1.121260
C	-1.408643	-3.088026	0.206079
C	0.714410	-3.655317	1.443490
C	2.269630	2.674759	0.177383
C	-2.293556	-2.959637	1.273392
C	-1.914751	-3.493761	-1.023178
C	-4.152588	-3.654053	-0.113352
C	-3.642633	-3.237528	1.114968
C	-3.265557	-3.773425	-1.179950
C	4.021044	4.240484	-0.250948
C	-5.605716	-3.986784	-0.279071
C	3.302547	5.572574	-0.335720
C	5.240718	4.186179	-1.145862
H	0.792138	0.960393	1.376860
H	-0.681104	2.707034	0.631908
H	0.566676	-2.975336	-0.572463
H	-0.638046	2.305921	-1.855316
H	-2.256119	2.499331	-1.206306
H	-1.675568	0.896006	-1.625349
H	-1.542900	0.905017	2.144971
H	-2.807929	1.638366	1.168373
H	-2.193020	0.049674	0.744359
H	0.166511	-1.106737	1.663111
H	1.686749	1.476663	-1.367870
H	0.578639	-4.709584	1.204997
H	1.785181	-3.457512	1.502451
H	0.282439	-3.479691	2.430399
H	-1.934161	-2.634509	2.243641
H	-1.246557	-3.593110	-1.870957
H	-4.310208	-3.129343	1.962105
H	-3.634815	-4.087379	-2.149698
H	4.326939	4.050226	0.780546
H	-5.998249	-3.615194	-1.226117
H	-5.765849	-5.067264	-0.269132
H	-6.209614	-3.562737	0.522927
H	2.422662	5.605597	0.306585
H	3.970680	6.372786	-0.015871
H	2.990758	5.786720	-1.359735
H	5.740273	3.218423	-1.083510
H	5.956897	4.946914	-0.834617
H	4.984033	4.376397	-2.189693

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	1.225403
O2	C14	1.335756
O2	C20	1.440920
O3	C14	1.216955
N4	H33	1.010002
N4	C8	1.337850
N4	C9	1.454208
N5	C14	1.343711
N5	H34	1.009431
N5	C6	1.442911
C6	C8	1.523323
C6	H24	1.092419
C6	C7	1.546028
C7	H25	1.095302
C7	C10	1.523686
C7	C11	1.523905
C9	C12	1.513642
C9	H26	1.090693
C9	C13	1.521854
C10	H28	1.091191
C10	H29	1.090903
C10	H27	1.090821
C11	H30	1.092365
C11	H31	1.090872
C11	H32	1.091761
C12	C15	1.392376
C12	C16	1.389906
C13	H36	1.090483
C13	H37	1.091528
C13	H35	1.089400
C15	H38	1.084553
C15	C18	1.386481
C16	C19	1.388332
C16	H39	1.084012
C17	C18	1.393670
C17	C19	1.392374
C17	C21	1.499918
C18	H40	1.083975
C19	H41	1.084126
C20	C22	1.515879
C20	H42	1.092589
C20	C23	1.513745
C21	H44	1.092327
C21	H43	1.090439
C21	H45	1.089821
C22	H47	1.090433
C22	H46	1.089882
C22	H48	1.091640
C23	H50	1.090185
C23	H49	1.090869
C23	H51	1.091629

Solvation input


CPCM Dielectric	-0.03587908Eh
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	-1038.16539948	Eh
Nuclear Repulsion	1975.77451194	Eh
Electronic Energy	-3013.93991142	Eh
One Electron Energy	-5337.10942276	Eh
Two Electron Energy	2323.16951134	Eh
Potential Energy	-2071.56453615	Eh
Kinetic Energy	1033.39913667	Eh
Virial Ratio	2.00461222
Dispersion correction	-0.024710061	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.95993	3.44790	-0.51203
y	6.54783	-7.22632	-0.67849
z	1.05124	-0.20491	0.84633
μ [Debye]			3.04889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16539948	Eh
Final Single Point Energy	-1038.19010954
CPCM Dielectric	-0.03587908	Eh
Nuclear Repulsion	1975.77451194	Eh
Dispersion correction	-0.024710061	Eh

Report data

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