iprovalicarb_CONF139_octanol

Title:	iprovalicarb_CONF139_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399062
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_CONF139_octanol
O	0.930269	-1.137114	1.139232
O	1.696560	3.643478	1.139116
O	0.261977	2.949028	-0.457226
N	-0.692730	-0.095198	-0.026306
N	1.963318	1.630302	0.268941
C	1.609171	0.471375	-0.525037
C	2.843823	-0.357309	-0.887083
C	0.587802	-0.349470	0.266953
C	-1.802462	-0.711959	0.671412
C	2.442795	-1.542645	-1.760080
C	3.887888	0.493430	-1.600484
C	-2.079955	-2.117973	0.183374
C	-3.037194	0.167662	0.517348
C	1.225253	2.758494	0.261484
C	-1.956953	-2.462765	-1.159187
C	-2.543514	-3.082085	1.070240
C	-2.776786	-4.699263	-0.715054
C	-2.300230	-3.732388	-1.598641
C	-2.889348	-4.351538	0.628025
C	1.087184	4.950799	1.193616
C	-3.129803	-6.074955	-1.196744
C	1.669806	5.840020	0.113016
C	1.347637	5.485178	2.585351
H	1.157593	0.827465	-1.454488
H	3.284079	-0.742061	0.038919
H	-1.549577	-0.761293	1.733601
H	1.735256	-2.211413	-1.268397
H	3.319626	-2.138737	-2.016434
H	1.989523	-1.206504	-2.695579
H	4.251568	1.315471	-0.983496
H	4.753098	-0.116110	-1.866739
H	3.488984	0.920920	-2.523718
H	-0.899282	0.585428	-0.742464
H	2.674769	1.519655	0.977354
H	-3.874070	-0.256690	1.070927
H	-2.851491	1.171135	0.904030
H	-3.337762	0.251318	-0.529163
H	-1.592570	-1.737361	-1.877157
H	-2.642414	-2.839196	2.122458
H	-2.198424	-3.973786	-2.650668
H	-3.251496	-5.082311	1.342045
H	0.009755	4.847722	1.046431
H	-2.240112	-6.701668	-1.292725
H	-3.808033	-6.579555	-0.508794
H	-3.606867	-6.046654	-2.176879
H	2.747800	5.957701	0.237429
H	1.478573	5.448847	-0.886614
H	1.217074	6.830886	0.167592
H	0.930447	4.828851	3.350028
H	0.873290	6.460676	2.694379
H	2.414435	5.609217	2.778706

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	1.224148
O2	C20	1.443398
O2	C14	1.332503
O3	C14	1.216860
N4	C8	1.338065
N4	H33	1.009355
N4	C9	1.448692
N5	H34	1.010076
N5	C14	1.348189
N5	C6	1.448769
C6	H24	1.092978
C6	C7	1.530412
C6	C8	1.531088
C7	H25	1.095143
C7	C10	1.525768
C7	C11	1.524064
C9	C12	1.513955
C9	C13	1.523821
C9	H26	1.092991
C10	H29	1.092522
C10	H28	1.090814
C10	H27	1.090694
C11	H30	1.090270
C11	H32	1.092810
C11	H31	1.091338
C12	C16	1.389579
C12	C15	1.391575
C13	H36	1.091314
C13	H35	1.089443
C13	H37	1.092028
C15	C18	1.386687
C15	H38	1.083728
C16	C19	1.388044
C16	H39	1.084407
C17	C19	1.391921
C17	C18	1.393800
C17	C21	1.499725
C18	H40	1.084158
C19	H41	1.083976
C20	C23	1.513381
C20	C22	1.515869
C20	H42	1.092310
C21	H43	1.092489
C21	H45	1.090438
C21	H44	1.089905
C22	H46	1.091512
C22	H47	1.090342
C22	H48	1.090761
C23	H50	1.090178
C23	H51	1.091251
C23	H49	1.090662

Solvation input


CPCM Dielectric	-0.03551027Eh
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	-1038.16604596	Eh
Nuclear Repulsion	1987.65612144	Eh
Electronic Energy	-3025.82216740	Eh
One Electron Energy	-5361.20678780	Eh
Two Electron Energy	2335.38462040	Eh
Potential Energy	-2071.56492436	Eh
Kinetic Energy	1033.39887840	Eh
Virial Ratio	2.00461310
Dispersion correction	-0.024095654	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.35517	-4.49491	-0.13973
y	5.63199	-4.70172	0.93027
z	-5.00382	4.49527	-0.50855
μ [Debye]			2.71812

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16604596	Eh
Final Single Point Energy	-1038.19014161
CPCM Dielectric	-0.03551027	Eh
Nuclear Repulsion	1987.65612144	Eh
Dispersion correction	-0.024095654	Eh

Report data

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