iprovalicarb_CONF400_octanol

Title:	iprovalicarb_CONF400_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399009
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_CONF400_octanol
O	2.072884	-2.092602	-1.443418
O	0.313805	2.690616	0.371001
O	0.207609	1.424859	-1.497967
N	0.923122	-1.329740	0.353786
N	1.895246	1.193299	-0.003793
C	2.550615	0.131075	-0.724601
C	4.016620	-0.029344	-0.286819
C	1.814176	-1.208335	-0.635801
C	0.013986	-2.449973	0.531295
C	4.810120	1.241249	-0.567386
C	4.170777	-0.469139	1.165272
C	-1.399381	-1.967569	0.260553
C	0.224209	-3.086189	1.895261
C	0.754253	1.750080	-0.462351
C	-1.723082	-1.536752	-1.027709
C	-2.380880	-1.892311	1.238161
C	-3.975094	-0.978724	-0.342264
C	-2.984147	-1.054566	-1.323795
C	-3.650139	-1.404314	0.938666
C	-0.945650	3.334036	0.084928
C	-5.337123	-0.448010	-0.674983
C	-0.908169	4.666882	0.800625
C	-2.093740	2.457125	0.545826
H	2.558380	0.381741	-1.789368
H	4.422026	-0.821494	-0.921694
H	0.271484	-3.186411	-0.231398
H	5.869277	1.080184	-0.362097
H	4.484301	2.077736	0.053890
H	4.719686	1.547273	-1.611177
H	3.799735	0.276910	1.872245
H	3.656800	-1.408600	1.373515
H	5.225462	-0.623766	1.396408
H	0.778923	-0.537744	0.963068
H	2.288896	1.531281	0.861895
H	0.058197	-2.377522	2.708479
H	-0.445769	-3.933502	2.041451
H	1.247188	-3.453359	1.978022
H	-0.977273	-1.587123	-1.813243
H	-2.175290	-2.213607	2.251430
H	-3.205468	-0.730097	-2.334410
H	-4.396232	-1.356816	1.723568
H	-1.020587	3.507630	-0.990977
H	-5.999549	-0.468087	0.189827
H	-5.285711	0.583725	-1.028686
H	-5.809187	-1.031342	-1.467584
H	-0.066844	5.276248	0.467925
H	-1.821836	5.222022	0.587905
H	-0.838221	4.542125	1.882774
H	-3.042662	2.952398	0.335658
H	-2.043872	2.272554	1.620559
H	-2.108329	1.495554	0.031723

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	1.225195
O2	C14	1.331570
O2	C20	1.442932
O3	C14	1.215355
N4	C9	1.453602
N4	C8	1.337161
N4	H33	1.009592
N5	H34	1.009261
N5	C6	1.441316
N5	C14	1.349869
C6	C7	1.538362
C6	H24	1.093902
C6	C8	1.531093
C7	C10	1.524063
C7	C11	1.525042
C7	H25	1.093125
C9	H26	1.091030
C9	C13	1.519660
C9	C12	1.517768
C10	H27	1.090825
C10	H29	1.091480
C10	H28	1.091720
C11	H32	1.090731
C11	H31	1.090928
C11	H30	1.092736
C12	C16	1.387343
C12	C15	1.396426
C13	H37	1.090023
C13	H35	1.091372
C13	H36	1.090037
C15	C18	1.382192
C15	H38	1.084358
C16	H39	1.082688
C16	C19	1.392428
C17	C18	1.396829
C17	C19	1.388346
C17	C21	1.499161
C18	H40	1.084254
C19	H41	1.083966
C20	H42	1.092393
C20	C22	1.513309
C20	C23	1.516414
C21	H43	1.089545
C21	H44	1.091891
C21	H45	1.091484
C22	H46	1.090800
C22	H47	1.090054
C22	H48	1.091560
C23	H50	1.091606
C23	H51	1.090474
C23	H49	1.090834

Solvation input


CPCM Dielectric	-0.03982068Eh
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	-1038.16524054	Eh
Nuclear Repulsion	2085.94042029	Eh
Electronic Energy	-3124.10566082	Eh
One Electron Energy	-5557.39119443	Eh
Two Electron Energy	2433.28553360	Eh
Potential Energy	-2071.56295273	Eh
Kinetic Energy	1033.39771219	Eh
Virial Ratio	2.00461345
Dispersion correction	-0.027643357	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.47291	-0.78827	-0.31536
y	8.14673	-6.58291	1.56381
z	9.91725	-7.28432	2.63293
μ [Debye]			7.82498

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16524054	Eh
Final Single Point Energy	-1038.19288389
CPCM Dielectric	-0.03982068	Eh
Nuclear Repulsion	2085.94042029	Eh
Dispersion correction	-0.027643357	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License