iprovalicarb_CONF257_octanol

Title:	iprovalicarb_CONF257_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399030
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_CONF257_octanol
O	1.316035	-0.880462	0.781074
O	2.984293	3.444907	0.528403
O	0.856315	3.865152	-0.101361
N	-0.916570	-0.549233	0.939379
N	1.635644	1.746084	0.134826
C	0.409400	1.088899	-0.242769
C	0.313080	0.849940	-1.767558
C	0.317052	-0.211277	0.546756
C	-1.261676	-1.809040	1.577854
C	1.395905	-0.076593	-2.305515
C	-1.071080	0.365160	-2.181211
C	-1.876011	-2.766509	0.579267
C	-2.172781	-1.550962	2.770248
C	1.751797	3.084699	0.164032
C	-1.269507	-3.984805	0.294589
C	-3.057176	-2.449260	-0.085407
C	-3.006396	-4.546267	-1.295808
C	-1.826496	-4.861444	-0.626080
C	-3.610034	-3.324019	-1.008899
C	3.268953	4.844734	0.719847
C	-3.609032	-5.498923	-2.285530
C	4.764796	4.998358	0.546707
C	2.798233	5.288159	2.091261
H	-0.421373	1.739665	0.039690
H	0.462568	1.839736	-2.211671
H	-0.331786	-2.244657	1.943181
H	1.375463	-0.077257	-3.396373
H	1.250852	-1.108317	-1.980766
H	2.397354	0.234492	-2.004774
H	-1.168938	0.384203	-3.267476
H	-1.261271	-0.660249	-1.859082
H	-1.862457	0.997689	-1.772944
H	-1.678978	0.067820	0.699331
H	2.440242	1.173088	0.341796
H	-2.432955	-2.489471	3.259339
H	-1.675616	-0.914875	3.503345
H	-3.101884	-1.062088	2.471476
H	-0.346592	-4.253904	0.795693
H	-3.557906	-1.506652	0.108357
H	-1.330518	-5.804020	-0.828845
H	-4.528206	-3.049593	-1.515350
H	2.756273	5.423552	-0.052086
H	-2.875853	-5.826523	-3.023962
H	-3.986902	-6.397023	-1.792755
H	-4.441632	-5.045242	-2.822468
H	5.087708	4.685691	-0.447156
H	5.042452	6.045287	0.669570
H	5.316811	4.417848	1.288232
H	3.292248	4.718312	2.880530
H	1.720137	5.177833	2.209925
H	3.037111	6.341795	2.240750

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	1.225023
O2	C14	1.334752
O2	C20	1.441249
O3	C14	1.217139
N4	H33	1.009774
N4	C9	1.453913
N4	C8	1.337980
N5	C14	1.343962
N5	C6	1.441577
N5	H34	1.009227
C6	C8	1.523921
C6	C7	1.546402
C6	H24	1.092457
C7	H25	1.095116
C7	C10	1.523276
C7	C11	1.523817
C9	C13	1.522669
C9	C12	1.513714
C9	H26	1.089918
C10	H27	1.091050
C10	H29	1.090926
C10	H28	1.091310
C11	H30	1.090830
C11	H31	1.091514
C11	H32	1.092269
C12	C16	1.391973
C12	C15	1.390372
C13	H36	1.090509
C13	H37	1.091556
C13	H35	1.089816
C15	H38	1.084109
C15	C18	1.387935
C16	H39	1.084797
C16	C19	1.386973
C17	C19	1.393049
C17	C21	1.500091
C17	C18	1.392852
C18	H40	1.084231
C19	H41	1.083901
C20	C23	1.516239
C20	C22	1.513646
C20	H42	1.092589
C21	H43	1.090942
C21	H45	1.089657
C21	H44	1.091878
C22	H47	1.090068
C22	H46	1.090778
C22	H48	1.091591
C23	H51	1.090669
C23	H50	1.090204
C23	H49	1.091660

Solvation input


CPCM Dielectric	-0.03580221Eh
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	-1038.16523955	Eh
Nuclear Repulsion	1971.30746339	Eh
Electronic Energy	-3009.47270294	Eh
One Electron Energy	-5328.04325780	Eh
Two Electron Energy	2318.57055486	Eh
Potential Energy	-2071.56526806	Eh
Kinetic Energy	1033.40002851	Eh
Virial Ratio	2.00461120
Dispersion correction	-0.024515171	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.59114	-0.60882	-1.19996
y	3.09386	-3.46669	-0.37282
z	-4.19537	4.18126	-0.01411
μ [Debye]			3.19407

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16523955	Eh
Final Single Point Energy	-1038.18975472
CPCM Dielectric	-0.03580221	Eh
Nuclear Repulsion	1971.30746339	Eh
Dispersion correction	-0.024515171	Eh

Report data

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