iprovalicarb_CONF369_octanol

Title:	iprovalicarb_CONF369_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399019
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_CONF369_octanol
O	1.684112	-2.250267	-1.112192
O	0.893851	3.082225	0.671022
O	0.398157	2.269212	-1.374100
N	0.609461	-1.200915	0.577934
N	1.792838	1.168228	0.048229
C	2.128716	0.081033	-0.836525
C	3.649737	-0.095342	-0.985894
C	1.449971	-1.238718	-0.461125
C	-0.217098	-2.318229	0.998670
C	4.275210	1.156657	-1.586297
C	4.334233	-0.480582	0.321078
C	-1.601908	-2.231241	0.392349
C	-0.267167	-2.374394	2.519730
C	0.977525	2.185247	-0.310258
C	-2.404435	-1.109416	0.598848
C	-2.111320	-3.269480	-0.374651
C	-4.192977	-2.080738	-0.713797
C	-3.675244	-1.036747	0.055060
C	-3.388808	-3.195587	-0.919490
C	0.025328	4.221859	0.499304
C	-5.577478	-1.996019	-1.284354
C	0.539776	5.288293	1.442451
C	-1.410336	3.834823	0.794056
H	1.729870	0.329920	-1.823571
H	3.791402	-0.913825	-1.695397
H	0.260503	-3.228839	0.635562
H	5.336287	0.997155	-1.784681
H	4.195027	2.014639	-0.915796
H	3.801200	1.427329	-2.531931
H	5.393641	-0.675187	0.147450
H	4.280963	0.314864	1.068813
H	3.911439	-1.384914	0.763341
H	0.449146	-0.310591	1.025733
H	2.277704	1.241809	0.931337
H	-0.705859	-1.468603	2.943136
H	-0.870986	-3.220110	2.848248
H	0.734308	-2.493604	2.935306
H	-2.038334	-0.275998	1.188887
H	-1.505493	-4.150214	-0.554998
H	-4.277276	-0.151978	0.229393
H	-3.759173	-4.020200	-1.517554
H	0.109873	4.581473	-0.528926
H	-5.773542	-2.805018	-1.987425
H	-6.334139	-2.053561	-0.498893
H	-5.737334	-1.052648	-1.808870
H	0.473787	4.971234	2.484827
H	1.576289	5.549545	1.224995
H	-0.057740	6.193239	1.331395
H	-2.056646	4.705387	0.675466
H	-1.519272	3.475318	1.819090
H	-1.776368	3.063077	0.116561

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	1.225537
O2	C14	1.332097
O2	C20	1.443116
O3	C14	1.214281
N4	H33	1.009407
N4	C8	1.336985
N4	C9	1.452105
N5	H34	1.010143
N5	C14	1.351879
N5	C6	1.441387
C6	H24	1.093290
C6	C7	1.538481
C6	C8	1.530805
C7	C11	1.524835
C7	H25	1.092418
C7	C10	1.522893
C9	H26	1.090486
C9	C13	1.522920
C9	C12	1.514229
C10	H28	1.091849
C10	H27	1.091184
C10	H29	1.091867
C11	H31	1.093014
C11	H32	1.091864
C11	H30	1.091038
C12	C16	1.387707
C12	C15	1.394698
C13	H35	1.091870
C13	H36	1.089843
C13	H37	1.090810
C15	H38	1.084786
C15	C18	1.384175
C16	C19	1.390786
C16	H39	1.084087
C17	C21	1.499852
C17	C19	1.389923
C17	C18	1.396104
C18	H40	1.084274
C19	H41	1.083899
C20	H42	1.092578
C20	C23	1.515852
C20	C22	1.513758
C21	H44	1.092152
C21	H43	1.089601
C21	H45	1.091155
C22	H46	1.091526
C22	H47	1.090825
C22	H48	1.090085
C23	H50	1.091698
C23	H49	1.090716
C23	H51	1.090216

Solvation input


CPCM Dielectric	-0.04025081Eh
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	-1038.16665378	Eh
Nuclear Repulsion	2015.75260442	Eh
Electronic Energy	-3053.91925820	Eh
One Electron Energy	-5416.65660074	Eh
Two Electron Energy	2362.73734254	Eh
Potential Energy	-2071.55560629	Eh
Kinetic Energy	1033.38895251	Eh
Virial Ratio	2.00462333
Dispersion correction	-0.024360187	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.38156	-2.62804	-0.24648
y	9.72198	-8.28370	1.43828
z	7.24416	-4.83055	2.41360
μ [Debye]			7.16899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16665378	Eh
Final Single Point Energy	-1038.19101397
CPCM Dielectric	-0.04025081	Eh
Nuclear Repulsion	2015.75260442	Eh
Dispersion correction	-0.024360187	Eh

Report data

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