iprovalicarb_CONF410_octanol

Title:	iprovalicarb_CONF410_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399005
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_CONF410_octanol
O	2.116992	-2.107478	-1.414927
O	0.317983	2.695346	0.379586
O	0.231843	1.456295	-1.508020
N	0.907847	-1.344010	0.342347
N	1.885887	1.182137	0.017413
C	2.550210	0.126109	-0.703810
C	4.018268	-0.021818	-0.267962
C	1.826582	-1.220468	-0.621220
C	0.005355	-2.472679	0.498131
C	4.802430	1.252626	-0.557025
C	4.178079	-0.452410	1.186372
C	-1.411592	-1.992368	0.239872
C	0.220023	-3.139827	1.846663
C	0.760880	1.759194	-0.456503
C	-1.725375	-1.479645	-1.017790
C	-2.411231	-2.007996	1.205368
C	-3.995690	-1.003479	-0.329025
C	-2.992678	-0.996128	-1.297331
C	-3.682249	-1.521903	0.923238
C	-0.919175	3.373274	0.073437
C	-5.359324	-0.450120	-0.617529
C	-0.870730	4.689562	0.818505
C	-2.099670	2.516586	0.486461
H	2.555521	0.378906	-1.768076
H	4.428186	-0.814480	-0.899138
H	0.265996	-3.190507	-0.281303
H	5.863975	1.098892	-0.357806
H	4.475026	2.089293	0.063274
H	4.704000	1.554462	-1.601458
H	3.664653	-1.390608	1.403304
H	5.233814	-0.605291	1.414637
H	3.810084	0.298330	1.890144
H	0.740868	-0.550378	0.943642
H	2.265254	1.505960	0.894910
H	0.039266	-2.454473	2.676662
H	-0.436604	-4.001379	1.968989
H	1.248186	-3.493422	1.924640
H	-0.970482	-1.462932	-1.795962
H	-2.214584	-2.401451	2.194631
H	-3.205119	-0.604802	-2.285544
H	-4.440748	-1.547247	1.697686
H	-0.961065	3.570350	-1.000355
H	-5.511298	-0.294238	-1.685365
H	-6.147961	-1.114389	-0.261510
H	-5.506924	0.512973	-0.123536
H	-0.006898	5.286475	0.522755
H	-1.765385	5.270308	0.593290
H	-0.834057	4.540095	1.899280
H	-3.029835	3.043342	0.268678
H	-2.078808	2.304593	1.557121
H	-2.129213	1.568619	-0.051723

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	1.225192
O2	C14	1.331008
O2	C20	1.443563
O3	C14	1.215449
N4	C9	1.453497
N4	C8	1.337086
N4	H33	1.009599
N5	H34	1.009347
N5	C6	1.441070
N5	C14	1.350271
C6	C7	1.538519
C6	H24	1.093891
C6	C8	1.530924
C7	C10	1.524032
C7	C11	1.525135
C7	H25	1.093037
C9	H26	1.091205
C9	C13	1.519772
C9	C12	1.518267
C10	H27	1.090963
C10	H29	1.091620
C10	H28	1.091776
C11	H31	1.090896
C11	H30	1.091275
C11	H32	1.092852
C12	C16	1.389858
C12	C15	1.393936
C13	H37	1.090059
C13	H35	1.091458
C13	H36	1.090135
C15	C18	1.384915
C15	H38	1.084294
C16	H39	1.082644
C16	C19	1.389738
C17	C21	1.499646
C17	C18	1.394168
C17	C19	1.391104
C18	H40	1.083897
C19	H41	1.084312
C20	C23	1.515939
C20	H42	1.092531
C20	C22	1.513303
C21	H45	1.092412
C21	H43	1.089802
C21	H44	1.090849
C22	H46	1.090862
C22	H48	1.091678
C22	H47	1.090135
C23	H50	1.091645
C23	H51	1.090484
C23	H49	1.090921

Solvation input


CPCM Dielectric	-0.03942298Eh
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	-1038.16518034	Eh
Nuclear Repulsion	2081.30942853	Eh
Electronic Energy	-3119.47460887	Eh
One Electron Energy	-5548.07709686	Eh
Two Electron Energy	2428.60248799	Eh
Potential Energy	-2071.55670647	Eh
Kinetic Energy	1033.39152613	Eh
Virial Ratio	2.00461941
Dispersion correction	-0.027433304	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.39428	-0.78766	-0.39338
y	8.31126	-6.74279	1.56847
z	9.88632	-7.23308	2.65324
μ [Debye]			7.89781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16518034	Eh
Final Single Point Energy	-1038.19261364
CPCM Dielectric	-0.03942298	Eh
Nuclear Repulsion	2081.30942853	Eh
Dispersion correction	-0.027433304	Eh

Report data

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