iprovalicarb_CONF384_octanol

Title:	iprovalicarb_CONF384_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399016
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_CONF384_octanol
O	1.255867	-2.149357	-1.061464
O	0.895505	3.273572	0.676350
O	0.203499	2.436007	-1.299507
N	0.459397	-1.110247	0.775158
N	1.582649	1.263287	0.080263
C	1.819608	0.156181	-0.812963
C	3.320905	-0.060786	-1.075432
C	1.146698	-1.142699	-0.370785
C	-0.292474	-2.249126	1.272428
C	3.934146	1.180848	-1.709696
C	4.091465	-0.477521	0.172978
C	-1.621973	-2.392483	0.561827
C	-0.464004	-2.120335	2.778539
C	0.842914	2.339633	-0.271401
C	-1.948164	-3.565502	-0.104228
C	-2.558051	-1.359655	0.574476
C	-4.119422	-2.687271	-0.716848
C	-3.180114	-3.712077	-0.731761
C	-3.783719	-1.506068	-0.052773
C	0.216076	4.527580	0.450516
C	-5.444412	-2.828248	-1.405182
C	1.082076	5.440658	-0.393487
C	-0.073145	5.105833	1.818770
H	1.353508	0.404421	-1.769672
H	3.386381	-0.875452	-1.800406
H	0.298103	-3.145378	1.071718
H	4.969190	0.990089	-1.998697
H	3.940728	2.029898	-1.022665
H	3.392233	1.483125	-2.608247
H	4.100633	0.303965	0.937441
H	3.691380	-1.385653	0.628148
H	5.133928	-0.678934	-0.079169
H	0.356314	-0.224540	1.248452
H	2.152964	1.341203	0.910504
H	-1.003080	-2.981984	3.171573
H	0.505906	-2.075459	3.276759
H	-1.026841	-1.224185	3.047846
H	-1.236502	-4.382823	-0.132862
H	-2.333420	-0.426752	1.079859
H	-3.408495	-4.640802	-1.241995
H	-4.495279	-0.688368	-0.024616
H	-0.728419	4.333098	-0.062553
H	-5.654557	-3.865380	-1.665555
H	-6.262003	-2.469272	-0.778382
H	-5.474416	-2.247324	-2.329810
H	1.290933	5.015946	-1.375678
H	0.569283	6.390279	-0.551882
H	2.031966	5.652262	0.100985
H	-0.613802	6.046312	1.708457
H	0.844079	5.311656	2.373795
H	-0.695908	4.435958	2.413191

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	1.225690
O2	C14	1.331631
O2	C20	1.444009
O3	C14	1.214554
N4	H33	1.009510
N4	C8	1.336645
N4	C9	1.452458
N5	C14	1.352552
N5	H34	1.010262
N5	C6	1.442112
C6	C7	1.539434
C6	C8	1.528208
C6	H24	1.092778
C7	H25	1.092499
C7	C11	1.525109
C7	C10	1.523158
C9	H26	1.091940
C9	C12	1.514289
C9	C13	1.521309
C10	H27	1.091433
C10	H29	1.091987
C10	H28	1.092218
C11	H32	1.091272
C11	H31	1.091765
C11	H30	1.093256
C12	C15	1.387805
C12	C16	1.393964
C13	H37	1.091969
C13	H35	1.089733
C13	H36	1.091312
C15	H38	1.084111
C15	C18	1.390317
C16	H39	1.084518
C16	C19	1.384608
C17	C18	1.390234
C17	C21	1.499759
C17	C19	1.396042
C18	H40	1.083987
C19	H41	1.084317
C20	H42	1.092307
C20	C23	1.513322
C20	C22	1.515259
C21	H45	1.092387
C21	H44	1.090962
C21	H43	1.089770
C22	H47	1.090791
C22	H46	1.090276
C22	H48	1.091591
C23	H49	1.090403
C23	H51	1.090827
C23	H50	1.091657

Solvation input


CPCM Dielectric	-0.04076166Eh
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	-1038.16720953	Eh
Nuclear Repulsion	2000.76499413	Eh
Electronic Energy	-3038.93220366	Eh
One Electron Energy	-5386.96285890	Eh
Two Electron Energy	2348.03065524	Eh
Potential Energy	-2071.55610541	Eh
Kinetic Energy	1033.38889588	Eh
Virial Ratio	2.00462393
Dispersion correction	-0.024104035	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.88880	-5.66361	0.22519
y	11.10674	-9.63613	1.47061
z	5.09632	-2.72253	2.37380
μ [Debye]			7.12080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16720953	Eh
Final Single Point Energy	-1038.19131357
CPCM Dielectric	-0.04076166	Eh
Nuclear Repulsion	2000.76499413	Eh
Dispersion correction	-0.024104035	Eh

Report data

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