iprovalicarb_CONF254_octanol

Title:	iprovalicarb_CONF254_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399031
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_CONF254_octanol
O	-0.208058	-0.240477	-1.571159
O	2.403241	3.587578	-1.056770
O	2.719168	2.707741	1.000253
N	0.702606	-1.693219	-0.104326
N	1.327928	1.742081	-0.510254
C	0.878571	0.678830	0.355915
C	-0.228404	1.141580	1.333401
C	0.407436	-0.461558	-0.534961
C	0.162927	-2.896932	-0.721539
C	-1.485784	1.641943	0.634008
C	-0.566942	0.068885	2.360890
C	-1.254477	-3.140273	-0.246433
C	1.096453	-4.066839	-0.453693
C	2.189710	2.686126	-0.095734
C	-2.333725	-2.949121	-1.102832
C	-1.516910	-3.509916	1.069195
C	-3.903738	-3.487201	0.659414
C	-3.636648	-3.121240	-0.657687
C	-2.820128	-3.681262	1.512748
C	3.246040	4.720082	-0.766055
C	-5.314809	-3.666508	1.135134
C	2.451475	5.787098	-0.038541
C	3.778382	5.204517	-2.097367
H	1.727989	0.339863	0.954705
H	0.213376	1.984321	1.873762
H	0.137832	-2.725288	-1.798821
H	-2.053545	0.830540	0.175778
H	-1.265085	2.379508	-0.138921
H	-2.143719	2.125306	1.357953
H	0.325607	-0.312655	2.861800
H	-1.219553	0.480513	3.132280
H	-1.092357	-0.778864	1.917146
H	1.172521	-1.794173	0.783890
H	0.880377	1.841901	-1.409681
H	2.084300	-3.873309	-0.873381
H	1.216039	-4.263160	0.613242
H	0.706494	-4.972502	-0.916851
H	-2.156205	-2.657434	-2.131519
H	-0.701459	-3.660271	1.767639
H	-4.458726	-2.959835	-1.345960
H	-2.996328	-3.968056	2.543087
H	4.082421	4.392383	-0.144332
H	-5.900317	-2.755719	0.997770
H	-5.824943	-4.457694	0.582500
H	-5.351538	-3.926843	2.192527
H	3.092147	6.644152	0.172670
H	1.614009	6.137279	-0.644904
H	2.060662	5.428947	0.914191
H	4.446150	6.051218	-1.937295
H	2.974479	5.534298	-2.758046
H	4.348198	4.426987	-2.607851

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	1.225323
O2	C14	1.334841
O2	C20	1.441316
O3	C14	1.217366
N4	H33	1.009921
N4	C8	1.337745
N4	C9	1.456410
N5	C14	1.343769
N5	H34	1.009572
N5	C6	1.443147
C6	H24	1.093142
C6	C8	1.521878
C6	C7	1.547582
C7	H25	1.094245
C7	C11	1.523488
C7	C10	1.523325
C9	H26	1.091159
C9	C12	1.514587
C9	C13	1.520492
C10	H28	1.090931
C10	H27	1.091193
C10	H29	1.091153
C11	H32	1.091626
C11	H31	1.091046
C11	H30	1.092304
C12	C16	1.391540
C12	C15	1.390947
C13	H35	1.090612
C13	H37	1.089408
C13	H36	1.091418
C15	C18	1.387583
C15	H38	1.083878
C16	H39	1.084155
C16	C19	1.387255
C17	C18	1.392846
C17	C21	1.499861
C17	C19	1.392856
C18	H40	1.084243
C19	H41	1.083926
C20	C23	1.513426
C20	H42	1.092456
C20	C22	1.516289
C21	H45	1.089589
C21	H44	1.091612
C21	H43	1.091433
C22	H47	1.091628
C22	H48	1.090278
C22	H46	1.090693
C23	H49	1.090156
C23	H51	1.090797
C23	H50	1.091564

Solvation input


CPCM Dielectric	-0.03556080Eh
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	-1038.16515695	Eh
Nuclear Repulsion	1991.61460716	Eh
Electronic Energy	-3029.77976411	Eh
One Electron Energy	-5368.89651136	Eh
Two Electron Energy	2339.11674725	Eh
Potential Energy	-2071.56717296	Eh
Kinetic Energy	1033.40201601	Eh
Virial Ratio	2.00460918
Dispersion correction	-0.025372093	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.46965	3.39600	-0.07366
y	5.70424	-6.66460	-0.96036
z	5.75065	-5.08356	0.66708
μ [Debye]			2.97806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16515695	Eh
Final Single Point Energy	-1038.19052905
CPCM Dielectric	-0.0355608	Eh
Nuclear Repulsion	1991.61460716	Eh
Dispersion correction	-0.025372093	Eh

Report data

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