iprovalicarb_CONF439_octanol

Title:	iprovalicarb_CONF439_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398998
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_CONF439_octanol
O	2.024542	-1.656579	-1.688636
O	0.194307	2.812354	0.436187
O	0.149225	1.477576	-1.387442
N	1.045880	-1.183927	0.298636
N	1.875075	1.422352	0.075519
C	2.609989	0.421023	-0.660015
C	4.019183	0.263442	-0.055075
C	1.853161	-0.908192	-0.734130
C	0.156405	-2.332755	0.378409
C	4.018744	-0.305699	1.361050
C	4.937291	-0.550589	-0.958167
C	-1.274802	-1.877726	0.156233
C	0.389385	-3.078850	1.682009
C	0.689070	1.879356	-0.375311
C	-1.664061	-1.479582	-1.123584
C	-2.215306	-1.800768	1.174915
C	-3.896846	-0.954859	-0.351586
C	-2.947791	-1.028330	-1.372705
C	-3.506026	-1.345784	0.922831
C	-1.151828	3.279425	0.207069
C	-5.290233	-0.478597	-0.634582
C	-1.255288	4.617058	0.906426
C	-2.147309	2.264856	0.735904
H	2.732273	0.745280	-1.698183
H	4.423430	1.281352	-0.012801
H	0.428289	-2.994685	-0.444687
H	3.728496	-1.357553	1.373546
H	3.352158	0.230701	2.039580
H	5.021299	-0.241841	1.785937
H	4.641583	-1.598812	-1.008616
H	4.957277	-0.157337	-1.975811
H	5.957622	-0.519425	-0.573847
H	0.941380	-0.485506	1.020689
H	2.295220	1.861625	0.881363
H	0.235271	-2.441740	2.554716
H	-0.279246	-3.935553	1.767418
H	1.413202	-3.450733	1.720138
H	-0.952141	-1.530041	-1.939707
H	-1.959661	-2.096562	2.184728
H	-3.219249	-0.728430	-2.378682
H	-4.217549	-1.296673	1.739230
H	-1.302357	3.422580	-0.865614
H	-5.287022	0.448921	-1.209321
H	-5.848446	-1.212794	-1.219607
H	-5.848812	-0.299241	0.283723
H	-0.524085	5.328333	0.520015
H	-2.246051	5.040433	0.741064
H	-1.108950	4.521157	1.983849
H	-3.163997	2.624452	0.571222
H	-2.017966	2.105359	1.808111
H	-2.057194	1.303058	0.231168

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	1.224964
O2	C14	1.331843
O2	C20	1.443167
O3	C14	1.215430
N4	H33	1.009986
N4	C9	1.455107
N4	C8	1.339529
N5	H34	1.009389
N5	C14	1.348595
N5	C6	1.443526
C6	C7	1.541626
C6	H24	1.094481
C6	C8	1.531370
C7	H25	1.096058
C7	C10	1.526215
C7	C11	1.523530
C9	C13	1.519971
C9	H26	1.090669
C9	C12	1.518146
C10	H28	1.092000
C10	H29	1.090744
C10	H27	1.091236
C11	H30	1.090303
C11	H32	1.090756
C11	H31	1.091167
C12	C16	1.388590
C12	C15	1.395698
C13	H37	1.089932
C13	H35	1.091457
C13	H36	1.090093
C15	C18	1.383348
C15	H38	1.084174
C16	H39	1.082853
C16	C19	1.391587
C17	C21	1.499480
C17	C18	1.395990
C17	C19	1.389137
C18	H40	1.084260
C19	H41	1.084059
C20	H42	1.092612
C20	C22	1.512966
C20	C23	1.516575
C21	H43	1.091158
C21	H45	1.089708
C21	H44	1.092200
C22	H48	1.091537
C22	H47	1.090047
C22	H46	1.090818
C23	H49	1.090910
C23	H50	1.091694
C23	H51	1.089924

Solvation input


CPCM Dielectric	-0.04088429Eh
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	-1038.16354679	Eh
Nuclear Repulsion	2099.97785628	Eh
Electronic Energy	-3138.14140307	Eh
One Electron Energy	-5585.87566327	Eh
Two Electron Energy	2447.73426020	Eh
Potential Energy	-2071.55323163	Eh
Kinetic Energy	1033.38968485	Eh
Virial Ratio	2.00461961
Dispersion correction	-0.028451501	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.24620	-0.41179	-0.16560
y	3.58187	-2.18685	1.39502
z	10.20995	-7.34852	2.86144
μ [Debye]			8.10244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16354679	Eh
Final Single Point Energy	-1038.19199829
CPCM Dielectric	-0.04088429	Eh
Nuclear Repulsion	2099.97785628	Eh
Dispersion correction	-0.028451501	Eh

Report data

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