iprovalicarb_CONF358_octanol

Title:	iprovalicarb_CONF358_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399023
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_CONF358_octanol
O	1.246807	-1.959478	-1.492230
O	0.756442	3.069137	0.589644
O	0.050910	1.956218	-1.246214
N	0.740783	-1.137389	0.548124
N	1.867804	1.279714	-0.070420
C	2.176455	0.167618	-0.933346
C	3.673739	-0.187020	-0.880839
C	1.328826	-1.072607	-0.651466
C	-0.104647	-2.246219	0.953812
C	4.523528	0.979918	-1.370441
C	4.136246	-0.668909	0.490626
C	-1.494664	-2.124170	0.367580
C	-0.132600	-2.324775	2.473629
C	0.821745	2.096513	-0.317869
C	-2.280697	-1.002275	0.618776
C	-2.021625	-3.131968	-0.429148
C	-4.097674	-1.916557	-0.695872
C	-3.560217	-0.901981	0.096278
C	-3.304673	-3.030879	-0.951650
C	-0.267693	4.078351	0.458904
C	-5.495083	-1.820302	-1.232399
C	0.219270	5.265704	1.262548
C	-1.602111	3.557473	0.954373
H	1.947318	0.450648	-1.964297
H	3.802074	-1.012353	-1.586254
H	0.347489	-3.164515	0.572670
H	5.567166	0.676231	-1.465072
H	4.494506	1.827928	-0.683327
H	4.193751	1.332762	-2.349344
H	3.586927	-1.547094	0.832393
H	5.190182	-0.947293	0.450280
H	4.046306	0.101647	1.260512
H	0.825475	-0.350011	1.174133
H	2.491813	1.511715	0.687807
H	-0.549120	-1.418725	2.918335
H	-0.745681	-3.165377	2.796760
H	0.872447	-2.469184	2.873029
H	-1.895206	-0.191398	1.227238
H	-1.423857	-4.009469	-0.648171
H	-4.150961	-0.017155	0.304987
H	-3.688998	-3.830699	-1.574383
H	-0.349052	4.364917	-0.592799
H	-5.598892	-2.343988	-2.182793
H	-6.213618	-2.265563	-0.540058
H	-5.797053	-0.784044	-1.385410
H	0.319503	5.020050	2.321465
H	1.181502	5.629442	0.899644
H	-0.495860	6.083913	1.177068
H	-2.348672	4.350249	0.890871
H	-1.539579	3.241686	1.997619
H	-1.965584	2.719807	0.359758

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	1.224807
O2	C14	1.331857
O2	C20	1.443765
O3	C14	1.214781
N4	H33	1.009467
N4	C8	1.337538
N4	C9	1.452184
N5	C6	1.441064
N5	H34	1.009019
N5	C14	1.350049
C6	H24	1.093375
C6	C8	1.528427
C6	C7	1.539605
C7	H25	1.093277
C7	C11	1.525466
C7	C10	1.524335
C9	C13	1.522103
C9	C12	1.513510
C9	H26	1.092229
C10	H28	1.091828
C10	H27	1.091037
C10	H29	1.091560
C11	H31	1.090828
C11	H32	1.092964
C11	H30	1.090763
C12	C16	1.388568
C12	C15	1.392694
C13	H35	1.091869
C13	H36	1.089447
C13	H37	1.091098
C15	H38	1.084597
C15	C18	1.385725
C16	C19	1.389043
C16	H39	1.084115
C17	C21	1.499959
C17	C19	1.391397
C17	C18	1.394893
C18	H40	1.084184
C19	H41	1.084073
C20	H42	1.093078
C20	C23	1.515742
C20	C22	1.514194
C21	H44	1.092651
C21	H43	1.090079
C21	H45	1.090151
C22	H46	1.091649
C22	H47	1.090823
C22	H48	1.090038
C23	H50	1.091785
C23	H49	1.090816
C23	H51	1.089662

Solvation input


CPCM Dielectric	-0.04403287Eh
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	-1038.16657331	Eh
Nuclear Repulsion	2041.20559242	Eh
Electronic Energy	-3079.37216573	Eh
One Electron Energy	-5468.14136940	Eh
Two Electron Energy	2388.76920367	Eh
Potential Energy	-2071.56131989	Eh
Kinetic Energy	1033.39474658	Eh
Virial Ratio	2.00461762
Dispersion correction	-0.025410464	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.52570	-2.87290	0.65280
y	8.45554	-7.03112	1.42442
z	8.68325	-6.02138	2.66188
μ [Debye]			7.85112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16657331	Eh
Final Single Point Energy	-1038.19198377
CPCM Dielectric	-0.04403287	Eh
Nuclear Repulsion	2041.20559242	Eh
Dispersion correction	-0.025410464	Eh

Report data

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