iprovalicarb_CONF143_octanol

Title:	iprovalicarb_CONF143_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399059
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_CONF143_octanol
O	0.605489	-0.679486	1.336866
O	1.779225	3.792454	0.560821
O	0.627579	2.893309	-1.158645
N	-0.658318	-0.052867	-0.420135
N	2.050817	1.650318	0.102233
C	1.727867	0.379229	-0.511193
C	2.919682	-0.579609	-0.461453
C	0.508952	-0.189576	0.218922
C	-1.926102	-0.441622	0.167548
C	2.556506	-1.905868	-1.121093
C	4.139031	0.033650	-1.139611
C	-2.126145	-1.941667	0.155539
C	-3.054389	0.269145	-0.568779
C	1.412605	2.789344	-0.235369
C	-2.682247	-2.582371	1.255673
C	-1.821211	-2.704872	-0.967378
C	-2.634338	-4.715426	0.112911
C	-2.935253	-3.947097	1.234147
C	-2.071327	-4.068915	-0.986157
C	1.159809	5.082590	0.376582
C	-2.878178	-6.195354	0.098667
C	2.110625	6.094295	0.979377
C	-0.205526	5.106235	1.035416
H	1.487602	0.562484	-1.561444
H	3.163360	-0.771091	0.589108
H	-1.933741	-0.105845	1.208055
H	1.723740	-2.410557	-0.628555
H	3.405463	-2.590161	-1.091259
H	2.287304	-1.763634	-2.170519
H	3.931572	0.272619	-2.185527
H	4.473878	0.947808	-0.649508
H	4.975167	-0.667237	-1.122723
H	-0.666628	0.384602	-1.329096
H	2.587485	1.635005	0.957955
H	-2.932294	1.352377	-0.517022
H	-3.092663	-0.023303	-1.620022
H	-4.013644	0.017702	-0.117993
H	-2.924151	-2.008919	2.143653
H	-1.383745	-2.236936	-1.841782
H	-3.370975	-4.420310	2.106757
H	-1.827177	-4.639964	-1.874823
H	1.058376	5.279601	-0.693272
H	-3.095480	-6.557221	-0.906503
H	-2.002828	-6.743708	0.454686
H	-3.713700	-6.471456	0.742112
H	3.089121	6.060059	0.498642
H	1.710496	7.098858	0.841177
H	2.245495	5.933249	2.050486
H	-0.656235	6.091825	0.912019
H	-0.130376	4.905003	2.105615
H	-0.887593	4.378984	0.594837

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	1.224390
O2	C14	1.332126
O2	C20	1.442938
O3	C14	1.216352
N4	H33	1.008791
N4	C9	1.450441
N4	C8	1.337760
N5	C14	1.348581
N5	H34	1.010202
N5	C6	1.447845
C6	H24	1.092857
C6	C7	1.530447
C6	C8	1.530477
C7	H25	1.095319
C7	C10	1.525118
C7	C11	1.524072
C9	C12	1.513373
C9	H26	1.093371
C9	C13	1.523286
C10	H27	1.091240
C10	H29	1.092701
C10	H28	1.090814
C11	H30	1.092742
C11	H32	1.091170
C11	H31	1.089958
C12	C15	1.389261
C12	C16	1.391549
C13	H35	1.091319
C13	H37	1.089313
C13	H36	1.091835
C15	H38	1.084377
C15	C18	1.388147
C16	H39	1.083939
C16	C19	1.386912
C17	C18	1.392138
C17	C21	1.499949
C17	C19	1.393882
C18	H40	1.084081
C19	H41	1.084174
C20	H42	1.092561
C20	C22	1.513592
C20	C23	1.516167
C21	H43	1.090199
C21	H44	1.092556
C21	H45	1.090115
C22	H46	1.090749
C22	H48	1.091513
C22	H47	1.090114
C23	H50	1.091544
C23	H51	1.090055
C23	H49	1.090758

Solvation input


CPCM Dielectric	-0.03660885Eh
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	-1038.16644317	Eh
Nuclear Repulsion	1995.67283069	Eh
Electronic Energy	-3033.83927386	Eh
One Electron Energy	-5377.33358302	Eh
Two Electron Energy	2343.49430916	Eh
Potential Energy	-2071.56675938	Eh
Kinetic Energy	1033.40031621	Eh
Virial Ratio	2.00461208
Dispersion correction	-0.024367165	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.21380	-3.27750	-0.06370
y	2.75884	-2.23133	0.52751
z	-2.90071	2.22508	-0.67563
μ [Debye]			2.18477

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16644317	Eh
Final Single Point Energy	-1038.19081033
CPCM Dielectric	-0.03660885	Eh
Nuclear Repulsion	1995.67283069	Eh
Dispersion correction	-0.024367165	Eh

Report data

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