iprovalicarb_CONF144_octanol

Title:	iprovalicarb_CONF144_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399058
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_CONF144_octanol
O	0.518352	-0.666592	1.403516
O	1.706264	3.822164	0.731109
O	0.685426	2.930629	-1.072928
N	-0.641006	-0.054824	-0.429774
N	2.013669	1.682422	0.281126
C	1.738125	0.417082	-0.365401
C	2.930823	-0.535422	-0.259038
C	0.484238	-0.172703	0.283617
C	-1.934211	-0.488092	0.063421
C	2.611816	-1.853277	-0.957783
C	4.183360	0.093609	-0.856944
C	-2.098088	-1.991170	-0.002845
C	-3.029427	0.216499	-0.726133
C	1.400078	2.822690	-0.094911
C	-1.725021	-2.711817	-1.133095
C	-2.693523	-2.677122	1.048703
C	-2.559653	-4.768681	-0.161959
C	-1.952726	-4.078167	-1.209314
C	-2.923775	-4.043491	0.969561
C	1.090230	5.108488	0.514249
C	-2.787019	-6.249421	-0.237846
C	1.998400	6.126805	1.168839
C	-0.309305	5.119671	1.097213
H	1.558308	0.612170	-1.425460
H	3.114567	-0.740607	0.801131
H	-2.017619	-0.181290	1.109235
H	1.757763	-2.370409	-0.517091
H	3.462015	-2.533747	-0.894568
H	2.395683	-1.695842	-2.017288
H	4.038350	0.340662	-1.911380
H	4.479722	1.006206	-0.339948
H	5.023202	-0.600019	-0.795215
H	-0.598045	0.380551	-1.339006
H	2.487184	1.660961	1.173247
H	-4.009539	-0.067361	-0.344906
H	-2.936447	1.300314	-0.640904
H	-2.992973	-0.049915	-1.784229
H	-1.254264	-2.207889	-1.969573
H	-2.987707	-2.137328	1.941980
H	-1.657032	-4.616011	-2.103084
H	-3.392817	-4.552448	1.804009
H	1.046464	5.306721	-0.559164
H	-3.698498	-6.543096	0.283466
H	-2.866483	-6.591303	-1.269801
H	-1.963330	-6.800768	0.221691
H	1.597635	7.127977	1.010260
H	2.076297	5.965439	2.245472
H	3.001606	6.101540	0.741641
H	-0.959245	4.386293	0.619571
H	-0.762119	6.100729	0.949460
H	-0.291479	4.917987	2.169834

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	1.224444
O2	C14	1.332294
O2	C20	1.442621
O3	C14	1.216098
N4	H33	1.009009
N4	C9	1.450290
N4	C8	1.337534
N5	C14	1.348373
N5	H34	1.010226
N5	C6	1.447414
C6	H24	1.092757
C6	C7	1.530067
C6	C8	1.530132
C7	H25	1.095363
C7	C10	1.525369
C7	C11	1.523818
C9	C12	1.513437
C9	H26	1.093074
C9	C13	1.522939
C10	H27	1.091348
C10	H29	1.092726
C10	H28	1.090813
C11	H30	1.092657
C11	H32	1.090993
C11	H31	1.089931
C12	C16	1.389542
C12	C15	1.391394
C13	H36	1.091130
C13	H37	1.091729
C13	H35	1.089280
C15	H38	1.084090
C15	C18	1.387289
C16	H39	1.084373
C16	C19	1.387892
C17	C19	1.392416
C17	C21	1.500015
C17	C18	1.393601
C18	H40	1.084221
C19	H41	1.084131
C20	H42	1.092441
C20	C22	1.513351
C20	C23	1.516137
C21	H44	1.090013
C21	H45	1.092530
C21	H43	1.090323
C22	H47	1.091442
C22	H46	1.090002
C22	H48	1.090669
C23	H51	1.091563
C23	H49	1.090141
C23	H50	1.090572

Solvation input


CPCM Dielectric	-0.03671158Eh
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	-1038.16647755	Eh
Nuclear Repulsion	1994.46347954	Eh
Electronic Energy	-3032.62995709	Eh
One Electron Energy	-5374.89533183	Eh
Two Electron Energy	2342.26537473	Eh
Potential Energy	-2071.57271610	Eh
Kinetic Energy	1033.40623854	Eh
Virial Ratio	2.00460636
Dispersion correction	-0.024349800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.27104	-3.33260	-0.06155
y	2.77342	-2.28214	0.49127
z	-2.79103	2.10754	-0.68349
μ [Debye]			2.14521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16647755	Eh
Final Single Point Energy	-1038.19082735
CPCM Dielectric	-0.03671158	Eh
Nuclear Repulsion	1994.46347954	Eh
Dispersion correction	-0.024349800	Eh

Report data

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