iprovalicarb_CONF422_octanol

Title:	iprovalicarb_CONF422_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399002
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_CONF422_octanol
O	2.015525	-1.754292	-1.705025
O	-0.165153	2.454108	0.300857
O	-0.023803	0.989269	-1.410953
N	1.212609	-1.395583	0.382772
N	1.706274	1.298492	0.009262
C	2.549116	0.342712	-0.672656
C	3.954015	0.321259	-0.041826
C	1.889131	-1.039487	-0.720633
C	0.239712	-2.477731	0.439928
C	3.983587	-0.153141	1.407616
C	4.922261	-0.494558	-0.889602
C	-1.145532	-1.870668	0.346596
C	0.460026	-3.324783	1.683605
C	0.460553	1.547878	-0.445713
C	-1.696374	-1.161929	1.410315
C	-1.855042	-1.914123	-0.849430
C	-3.619453	-0.539116	0.076360
C	-2.913946	-0.509252	1.276317
C	-3.070446	-1.259498	-0.982536
C	-1.537000	2.773072	-0.021512
C	-4.921720	0.188095	-0.080085
C	-1.591432	3.799990	-1.134132
C	-2.167582	3.270959	1.260555
H	2.670042	0.640240	-1.719015
H	4.292925	1.363147	-0.064437
H	0.404989	-3.102757	-0.437503
H	3.755373	-1.216716	1.490672
H	3.288672	0.389221	2.052139
H	4.981150	-0.002937	1.822666
H	4.921423	-0.170331	-1.931351
H	5.938309	-0.379592	-0.510130
H	4.688507	-1.560038	-0.870008
H	1.135802	-0.706374	1.117592
H	2.077253	1.841498	0.774561
H	-0.277554	-4.125735	1.737652
H	1.450668	-3.779807	1.661069
H	0.383986	-2.737695	2.600189
H	-1.172555	-1.099909	2.357527
H	-1.445266	-2.453870	-1.695430
H	-3.316866	0.039818	2.119633
H	-3.595499	-1.301947	-1.930130
H	-2.045635	1.858883	-0.336667
H	-5.752242	-0.505317	-0.227190
H	-5.150512	0.792778	0.797322
H	-4.906190	0.852223	-0.945772
H	-1.077260	4.720177	-0.850369
H	-1.147570	3.426462	-2.056814
H	-2.630584	4.051295	-1.350242
H	-3.226217	3.469814	1.091966
H	-1.704404	4.196985	1.606414
H	-2.094419	2.529623	2.057381

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	1.223090
O2	C14	1.330461
O2	C20	1.444861
O3	C14	1.215867
N4	C9	1.456310
N4	C8	1.342382
N4	H33	1.010381
N5	H34	1.009041
N5	C14	1.349450
N5	C6	1.445306
C6	C7	1.540178
C6	H24	1.094538
C6	C8	1.532435
C7	C10	1.525389
C7	H25	1.095857
C7	C11	1.523739
C9	C13	1.520779
C9	H26	1.089890
C9	C12	1.515301
C10	H28	1.092004
C10	H29	1.090853
C10	H27	1.090950
C11	H31	1.090674
C11	H32	1.090996
C11	H30	1.091038
C12	C15	1.391846
C12	C16	1.391320
C13	H37	1.091137
C13	H36	1.090379
C13	H35	1.090169
C15	H38	1.084179
C15	C18	1.387957
C16	C19	1.386888
C16	H39	1.083955
C17	C21	1.499737
C17	C19	1.393420
C17	C18	1.392311
C18	H40	1.083976
C19	H41	1.084166
C20	C23	1.513017
C20	C22	1.515073
C20	H42	1.092600
C21	H45	1.091202
C21	H44	1.089876
C21	H43	1.091891
C22	H46	1.091622
C22	H47	1.089898
C22	H48	1.090731
C23	H50	1.091639
C23	H51	1.090809
C23	H49	1.090263

Solvation input


CPCM Dielectric	-0.04414514Eh
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	-1038.16153394	Eh
Nuclear Repulsion	2130.83449923	Eh
Electronic Energy	-3168.99603317	Eh
One Electron Energy	-5647.70838966	Eh
Two Electron Energy	2478.71235650	Eh
Potential Energy	-2071.56243859	Eh
Kinetic Energy	1033.40090465	Eh
Virial Ratio	2.00460676
Dispersion correction	-0.029614807	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.64504	-0.84355	-0.19851
y	6.39575	-4.72346	1.67229
z	8.32603	-5.55759	2.76844
μ [Debye]			8.23645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16153394	Eh
Final Single Point Energy	-1038.19114875
CPCM Dielectric	-0.04414514	Eh
Nuclear Repulsion	2130.83449923	Eh
Dispersion correction	-0.029614807	Eh

Report data

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