iprovalicarb_CONF197_octanol

Title:	iprovalicarb_CONF197_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399049
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_CONF197_octanol
O	-0.345445	-0.186697	-1.543178
O	2.267394	3.484392	-1.209863
O	3.265537	2.187479	0.345671
N	0.559413	-1.760029	-0.201021
N	1.158147	1.764284	-0.400818
C	0.936282	0.559505	0.352412
C	0.031086	0.779115	1.587119
C	0.326747	-0.493029	-0.566890
C	-0.116038	-2.896824	-0.805296
C	0.684836	1.747828	2.564491
C	-1.371148	1.249937	1.219454
C	-1.505195	-3.061588	-0.226785
C	0.739672	-4.142658	-0.633636
C	2.310238	2.456739	-0.358918
C	-1.687316	-3.316052	1.130807
C	-2.631160	-2.954218	-1.032521
C	-4.092475	-3.361260	0.854519
C	-2.958859	-3.464129	1.660555
C	-3.905580	-3.105980	-0.500445
C	3.348018	4.437357	-1.200434
C	-5.467814	-3.494723	1.437389
C	3.158729	5.423967	-0.064816
C	3.331268	5.106800	-2.557879
H	1.903931	0.200260	0.709494
H	-0.054978	-0.192340	2.085880
H	-0.209706	-2.692716	-1.873141
H	0.086936	1.827340	3.473636
H	0.766760	2.752191	2.144531
H	1.683865	1.420493	2.855973
H	-1.956937	1.421401	2.124017
H	-1.350132	2.193476	0.669728
H	-1.918344	0.521428	0.619681
H	1.097850	-1.928946	0.636649
H	0.441307	2.054156	-1.049042
H	0.253797	-5.001055	-1.096201
H	1.713070	-4.010964	-1.108124
H	0.904594	-4.381370	0.418713
H	-0.829645	-3.402814	1.788998
H	-2.515367	-2.754273	-2.091648
H	-3.072732	-3.666099	2.719587
H	-4.766970	-3.020136	-1.152932
H	4.294346	3.906204	-1.075805
H	-5.472367	-4.148804	2.309574
H	-5.855244	-2.525740	1.760174
H	-6.174807	-3.898216	0.712420
H	3.169090	4.934487	0.909555
H	3.969059	6.154096	-0.070922
H	2.217872	5.967605	-0.168237
H	3.470558	4.383682	-3.362353
H	4.145681	5.828807	-2.618737
H	2.396570	5.642659	-2.732188

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	1.224263
O2	C14	1.334921
O2	C20	1.440826
O3	C14	1.217186
N4	C8	1.339135
N4	H33	1.010019
N4	C9	1.453852
N5	C14	1.344828
N5	C6	1.438079
N5	H34	1.008999
C6	C8	1.524624
C6	H24	1.092204
C6	C7	1.546645
C7	C11	1.524176
C7	H25	1.095397
C7	C10	1.523499
C9	H26	1.091204
C9	C12	1.513796
C9	C13	1.521121
C10	H29	1.090949
C10	H28	1.091706
C10	H27	1.091032
C11	H30	1.091230
C11	H32	1.090815
C11	H31	1.092202
C12	C16	1.388717
C12	C15	1.393189
C13	H36	1.090865
C13	H37	1.091614
C13	H35	1.089443
C15	H38	1.084593
C15	C18	1.385417
C16	H39	1.084037
C16	C19	1.389346
C17	C19	1.391411
C17	C21	1.499702
C17	C18	1.394762
C18	H40	1.084116
C19	H41	1.084021
C20	H42	1.092334
C20	C23	1.513635
C20	C22	1.516198
C21	H43	1.090206
C21	H45	1.090058
C21	H44	1.092346
C22	H47	1.090761
C22	H46	1.090457
C22	H48	1.091536
C23	H51	1.091416
C23	H50	1.090076
C23	H49	1.090633

Solvation input


CPCM Dielectric	-0.03757257Eh
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	-1038.16688188	Eh
Nuclear Repulsion	1983.42514303	Eh
Electronic Energy	-3021.59202491	Eh
One Electron Energy	-5352.55300294	Eh
Two Electron Energy	2330.96097803	Eh
Potential Energy	-2071.57028380	Eh
Kinetic Energy	1033.40340192	Eh
Virial Ratio	2.00460951
Dispersion correction	-0.024766651	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.37897	1.01357	-0.36540
y	7.77062	-8.61879	-0.84816
z	7.44542	-6.44457	1.00085
μ [Debye]			3.46151

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16688188	Eh
Final Single Point Energy	-1038.19164853
CPCM Dielectric	-0.03757257	Eh
Nuclear Repulsion	1983.42514303	Eh
Dispersion correction	-0.024766651	Eh

Report data

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