iprovalicarb_CONF189_octanol

Title:	iprovalicarb_CONF189_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399054
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_CONF189_octanol
O	0.567495	-0.396660	1.723454
O	2.252100	3.843850	0.684039
O	0.967195	3.419182	-1.124329
N	-1.153742	-0.257724	0.257277
N	1.650419	1.766155	0.281446
C	0.993232	0.665586	-0.378401
C	1.996574	-0.328029	-0.992694
C	0.110390	-0.046494	0.642206
C	-2.110109	-1.070637	0.991031
C	1.276572	-1.529205	-1.598633
C	2.862514	0.363670	-2.037803
C	-2.179391	-2.465782	0.406519
C	-3.466774	-0.380109	1.013782
C	1.569059	3.042656	-0.136357
C	-1.817211	-3.574157	1.162885
C	-2.590424	-2.672741	-0.908054
C	-2.285383	-5.065203	-0.686195
C	-1.870184	-4.853609	0.625559
C	-2.640534	-3.950254	-1.443852
C	2.212659	5.268147	0.465941
C	-2.374771	-6.450122	-1.255110
C	3.457446	5.826891	1.121573
C	0.941987	5.850962	1.053296
H	0.381483	1.076616	-1.183637
H	2.645179	-0.686726	-0.185596
H	-1.743686	-1.145291	2.014909
H	1.989173	-2.182322	-2.104113
H	0.534675	-1.219459	-2.338984
H	0.768067	-2.138054	-0.849554
H	3.440127	1.187209	-1.616867
H	3.574700	-0.342218	-2.468467
H	2.257159	0.760758	-2.856055
H	-1.421946	0.039804	-0.669918
H	2.182271	1.562370	1.115198
H	-4.187233	-0.976878	1.572722
H	-3.391936	0.596540	1.493262
H	-3.864474	-0.233337	0.007861
H	-1.485364	-3.439392	2.186079
H	-2.876424	-1.832025	-1.530718
H	-1.579156	-5.699036	1.238652
H	-2.963182	-4.082860	-2.470181
H	2.250238	5.468655	-0.607457
H	-3.299853	-6.942725	-0.946725
H	-2.362818	-6.439099	-2.344815
H	-1.550727	-7.078927	-0.916835
H	3.497517	6.906115	0.973309
H	3.464149	5.638030	2.196650
H	4.363529	5.399993	0.689837
H	0.879890	5.659439	2.126180
H	0.047425	5.447533	0.578465
H	0.929685	6.931705	0.906305

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	1.225014
O2	C20	1.441438
O2	C14	1.334731
O3	C14	1.216594
N4	C8	1.338215
N4	H33	1.010023
N4	C9	1.453912
N5	C14	1.345598
N5	C6	1.441716
N5	H34	1.009721
C6	C7	1.539910
C6	C8	1.525813
C6	H24	1.091599
C7	H25	1.095792
C7	C11	1.523336
C7	C10	1.525906
C9	C12	1.514227
C9	H26	1.090030
C9	C13	1.522461
C10	H28	1.092920
C10	H27	1.090813
C10	H29	1.091052
C11	H30	1.090431
C11	H31	1.091310
C11	H32	1.092552
C12	C16	1.392797
C12	C15	1.389877
C13	H36	1.090571
C13	H35	1.089774
C13	H37	1.091597
C15	H38	1.084071
C15	C18	1.388713
C16	C19	1.386229
C16	H39	1.084578
C17	C18	1.392071
C17	C21	1.499885
C17	C19	1.394019
C18	H40	1.084125
C19	H41	1.083991
C20	H42	1.092611
C20	C22	1.513784
C20	C23	1.516333
C21	H44	1.089826
C21	H45	1.090355
C21	H43	1.092491
C22	H46	1.090097
C22	H47	1.091560
C22	H48	1.090699
C23	H51	1.090763
C23	H49	1.091612
C23	H50	1.090165

Solvation input


CPCM Dielectric	-0.03681430Eh
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	-1038.16591875	Eh
Nuclear Repulsion	1971.60291478	Eh
Electronic Energy	-3009.76883353	Eh
One Electron Energy	-5328.70118869	Eh
Two Electron Energy	2318.93235516	Eh
Potential Energy	-2071.55846281	Eh
Kinetic Energy	1033.39254406	Eh
Virial Ratio	2.00461913
Dispersion correction	-0.024461606	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.46590	-3.15440	-0.68850
y	2.47979	-2.90658	-0.42679
z	-5.48020	4.83847	-0.64173
μ [Debye]			2.62679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16591875	Eh
Final Single Point Energy	-1038.19038035
CPCM Dielectric	-0.0368143	Eh
Nuclear Repulsion	1971.60291478	Eh
Dispersion correction	-0.024461606	Eh

Report data

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