iprovalicarb_CONF440_octanol

Title:	iprovalicarb_CONF440_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398997
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_CONF440_octanol
O	1.976786	-1.783888	-1.621101
O	0.203483	2.844724	0.188238
O	0.114090	1.337063	-1.491515
N	1.052684	-1.188885	0.358629
N	1.862014	1.400371	-0.056938
C	2.588855	0.351544	-0.733762
C	4.004609	0.232709	-0.135284
C	1.830903	-0.978016	-0.710023
C	0.167685	-2.329377	0.536130
C	4.021931	-0.229243	1.317979
C	4.906342	-0.648799	-0.988880
C	-1.269555	-1.879517	0.346595
C	0.451404	-3.005323	1.867944
C	0.674334	1.829649	-0.531990
C	-2.156658	-1.708108	1.400775
C	-1.717651	-1.579857	-0.940598
C	-3.905577	-0.970221	-0.105382
C	-3.454437	-1.259264	1.176434
C	-3.009287	-1.136389	-1.162342
C	-1.123873	3.334661	-0.098545
C	-5.310173	-0.510423	-0.357835
C	-1.180151	4.739833	0.460066
C	-2.162038	2.418256	0.519887
H	2.701308	0.604961	-1.792559
H	4.413413	1.248807	-0.173087
H	0.405503	-3.036154	-0.259695
H	3.374339	0.365086	1.965172
H	5.032629	-0.145075	1.719411
H	3.721441	-1.273378	1.414913
H	5.933885	-0.588003	-0.627387
H	4.611346	-1.697857	-0.952668
H	4.906586	-0.335787	-2.033987
H	0.971210	-0.447071	1.039191
H	2.313203	1.923865	0.678869
H	-0.216988	-3.851586	2.026855
H	1.474371	-3.381316	1.883349
H	0.337485	-2.321181	2.710434
H	-1.853104	-1.925250	2.417192
H	-1.047008	-1.703511	-1.783309
H	-4.123886	-1.135574	2.019889
H	-3.328041	-0.915957	-2.174782
H	-1.262975	3.372652	-1.181524
H	-5.336554	0.342086	-1.037882
H	-5.908485	-1.301037	-0.816125
H	-5.810029	-0.217488	0.564965
H	-2.154602	5.179272	0.246344
H	-1.040006	4.749805	1.542482
H	-0.423015	5.381164	0.007164
H	-3.161752	2.799467	0.307160
H	-2.048181	2.365893	1.604292
H	-2.107980	1.406616	0.117309

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	1.225061
O2	C14	1.330716
O2	C20	1.443661
O3	C14	1.215402
N4	H33	1.009995
N4	C9	1.454459
N4	C8	1.338696
N5	H34	1.009470
N5	C14	1.349273
N5	C6	1.444447
C6	C7	1.541641
C6	H24	1.094494
C6	C8	1.530616
C7	H25	1.095904
C7	C10	1.525016
C7	C11	1.522762
C9	C13	1.520239
C9	H26	1.090609
C9	C12	1.517879
C10	H27	1.091541
C10	H28	1.090753
C10	H29	1.090829
C11	H31	1.090347
C11	H30	1.090971
C11	H32	1.090974
C12	C15	1.388391
C12	C16	1.395511
C13	H36	1.089986
C13	H37	1.091246
C13	H35	1.090028
C15	H38	1.082774
C15	C18	1.391409
C16	C19	1.383531
C16	H39	1.084073
C17	C21	1.499345
C17	C19	1.395748
C17	C18	1.389290
C18	H40	1.083918
C19	H41	1.084080
C20	H42	1.092537
C20	C22	1.513183
C20	C23	1.516589
C21	H43	1.090840
C21	H45	1.089599
C21	H44	1.092281
C22	H47	1.091496
C22	H48	1.090725
C22	H46	1.090109
C23	H49	1.090872
C23	H50	1.091622
C23	H51	1.090141

Solvation input


CPCM Dielectric	-0.04110864Eh
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	-1038.16352463	Eh
Nuclear Repulsion	2097.12738657	Eh
Electronic Energy	-3135.29091120	Eh
One Electron Energy	-5580.22629470	Eh
Two Electron Energy	2444.93538351	Eh
Potential Energy	-2071.56297534	Eh
Kinetic Energy	1033.39945071	Eh
Virial Ratio	2.00461010
Dispersion correction	-0.028233880	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.55561	-0.63503	-0.07942
y	4.59856	-2.94445	1.65411
z	9.68626	-6.95994	2.72632
μ [Debye]			8.10797

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16352463	Eh
Final Single Point Energy	-1038.19175851
CPCM Dielectric	-0.04110864	Eh
Nuclear Repulsion	2097.12738657	Eh
Dispersion correction	-0.028233880	Eh

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