iprovalicarb_CONF193_octanol

Title:	iprovalicarb_CONF193_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399051
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_CONF193_octanol
O	0.158423	-0.595371	1.501709
O	2.058829	3.767429	0.912325
O	1.199719	3.296904	-1.120369
N	-1.201754	-0.124116	-0.236251
N	1.580226	1.673003	0.424997
C	1.124553	0.554282	-0.366212
C	2.250909	-0.448935	-0.655796
C	-0.019086	-0.117051	0.387758
C	-2.377013	-0.788398	0.301056
C	1.713992	-1.662008	-1.407778
C	3.370699	0.221246	-1.440750
C	-2.301710	-2.285497	0.092746
C	-3.626000	-0.188942	-0.328491
C	1.578366	2.943002	-0.020018
C	-2.160311	-2.820946	-1.183901
C	-2.381098	-3.161310	1.169086
C	-2.203236	-5.075862	-0.302240
C	-2.112784	-4.193678	-1.376944
C	-2.336040	-4.534535	0.974325
C	2.071150	5.184217	0.642988
C	-2.152989	-6.561261	-0.504825
C	3.112117	5.776738	1.568566
C	0.693952	5.776247	0.870545
H	0.765908	0.948848	-1.318679
H	2.654764	-0.788888	0.304297
H	-2.406431	-0.591123	1.374637
H	1.217750	-1.369407	-2.336526
H	1.002478	-2.241427	-0.816844
H	2.528941	-2.337821	-1.671683
H	3.798796	1.070736	-0.907125
H	4.182220	-0.484499	-1.625721
H	3.016565	0.578506	-2.410815
H	-1.263616	0.267451	-1.164244
H	1.934244	1.481280	1.351697
H	-3.693082	0.879612	-0.118799
H	-3.638913	-0.325372	-1.411814
H	-4.517122	-0.667364	0.076497
H	-2.085417	-2.165159	-2.044336
H	-2.482285	-2.767131	2.173896
H	-2.005197	-4.584974	-2.382023
H	-2.400744	-5.195312	1.831531
H	2.377638	5.347811	-0.393019
H	-1.275994	-6.999778	-0.024728
H	-3.028176	-7.053120	-0.076791
H	-2.112709	-6.821017	-1.562378
H	4.098809	5.347755	1.389237
H	3.184054	6.851234	1.397855
H	2.853031	5.622759	2.617796
H	-0.055191	5.344078	0.207270
H	0.718989	6.849407	0.676981
H	0.367448	5.630198	1.901933

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	1.225229
O2	C20	1.442214
O2	C14	1.334087
O3	C14	1.216303
N4	H33	1.009120
N4	C9	1.452998
N4	C8	1.337214
N5	H34	1.010376
N5	C14	1.345711
N5	C6	1.444017
C6	H24	1.091559
C6	C7	1.535897
C6	C8	1.525473
C7	H25	1.095648
C7	C10	1.524894
C7	C11	1.522900
C9	C12	1.513397
C9	H26	1.091952
C9	C13	1.521724
C10	H27	1.092906
C10	H29	1.091105
C10	H28	1.091413
C11	H32	1.092736
C11	H31	1.091264
C11	H30	1.090714
C12	C16	1.389913
C12	C15	1.391591
C13	H37	1.089496
C13	H35	1.090999
C13	H36	1.091956
C15	C18	1.387054
C15	H38	1.084442
C16	C19	1.387699
C16	H39	1.084094
C17	C18	1.393348
C17	C21	1.499992
C17	C19	1.392943
C18	H40	1.083915
C19	H41	1.084258
C20	C23	1.516231
C20	H42	1.092707
C20	C22	1.513733
C21	H44	1.091371
C21	H45	1.089731
C21	H43	1.091747
C22	H47	1.090348
C22	H46	1.090755
C22	H48	1.091659
C23	H51	1.091648
C23	H50	1.090764
C23	H49	1.089917

Solvation input


CPCM Dielectric	-0.03761512Eh
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	-1038.16686696	Eh
Nuclear Repulsion	1979.06355642	Eh
Electronic Energy	-3017.23042338	Eh
One Electron Energy	-5343.89014967	Eh
Two Electron Energy	2326.65972629	Eh
Potential Energy	-2071.56776961	Eh
Kinetic Energy	1033.40090265	Eh
Virial Ratio	2.00461192
Dispersion correction	-0.024526323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.00047	-4.47736	-0.47689
y	2.61403	-2.63556	-0.02153
z	-4.58267	3.92834	-0.65434
μ [Debye]			2.05876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16686696	Eh
Final Single Point Energy	-1038.19139329
CPCM Dielectric	-0.03761512	Eh
Nuclear Repulsion	1979.06355642	Eh
Dispersion correction	-0.024526323	Eh

Report data

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