furalaxyl_CONF11_water

Title:	furalaxyl_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380590
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
furalaxyl_CONF11_water
O	-3.818998	0.515139	-0.075340
O	0.666784	-3.102209	0.684705
O	-1.482703	-1.536684	0.658826
O	-2.446895	-0.081169	-1.725755
N	-0.314374	0.307706	0.104977
C	-1.538875	1.104093	0.167300
C	0.925416	1.009136	0.068810
C	1.315577	1.621340	-1.128612
C	1.711593	1.090732	1.224846
C	-1.918769	1.504906	1.584086
C	-0.417127	-1.022240	0.338225
C	-2.632487	0.418713	-0.643551
C	2.510320	2.332808	-1.148742
C	2.901508	1.810929	1.158891
C	0.499586	1.497775	-2.379882
C	1.361609	0.387611	2.502901
C	3.297937	2.431414	-0.013148
C	0.771575	-1.862021	0.141359
C	1.945531	-1.764356	-0.542336
C	2.597516	-3.017818	-0.402292
C	1.775907	-3.782812	0.357491
C	-4.933422	-0.030410	-0.785084
H	-1.330637	2.025598	-0.385366
H	-2.760906	2.194583	1.576313
H	-2.174211	0.650352	2.207945
H	-1.084623	2.034632	2.043804
H	2.829009	2.805959	-2.069224
H	3.522157	1.885691	2.043201
H	0.089138	0.496846	-2.505039
H	-0.343452	2.193762	-2.388572
H	1.109727	1.726205	-3.252855
H	1.809588	0.899168	3.353872
H	0.291577	0.323060	2.688295
H	1.751862	-0.632864	2.505231
H	4.225126	2.988555	-0.043635
H	2.313128	-0.913735	-1.091095
H	3.550961	-3.307339	-0.811761
H	1.852868	-4.791045	0.731376
H	-4.814917	-1.101366	-0.945252
H	-5.077853	0.467128	-1.743358
H	-5.800773	0.144120	-0.155695

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	C12	1.319079
O1	C22	1.429441
O2	C21	1.341806
O2	C18	1.358040
O3	C11	1.225924
O4	C12	1.206438
N5	C11	1.354149
N5	C6	1.462026
N5	C7	1.424918
C6	C10	1.520609
C6	H23	1.094520
C6	C12	1.524209
C7	C9	1.400411
C7	C8	1.400300
C8	C13	1.390684
C8	C15	1.498928
C9	C14	1.392455
C9	C16	1.500098
C10	H26	1.089839
C10	H24	1.088535
C10	H25	1.088445
C11	C18	1.468673
C13	H27	1.082923
C13	C17	1.385510
C14	C17	1.384136
C14	H28	1.082958
C15	H29	1.089032
C15	H30	1.093246
C15	H31	1.089281
C16	H32	1.089278
C16	H34	1.092553
C16	H33	1.087891
C17	H35	1.082134
C18	C19	1.362039
C19	H36	1.076949
C19	C20	1.419811
C20	C21	1.355554
C20	H37	1.077286
C21	H38	1.078075
C22	H41	1.085767
C22	H39	1.089332
C22	H40	1.089355

Solvation input


CPCM Dielectric	-0.03922875Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1015.00481414	Eh
Nuclear Repulsion	1914.26384226	Eh
Electronic Energy	-2929.26865640	Eh
One Electron Energy	-5187.30672713	Eh
Two Electron Energy	2258.03807073	Eh
Potential Energy	-2025.68321267	Eh
Kinetic Energy	1010.67839853	Eh
Virial Ratio	2.00428070
Dispersion correction	-0.023675559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.40996	1.88794	1.47798
y	9.87976	-8.34951	1.53025
z	1.52867	-1.29589	0.23278
μ [Debye]			5.43984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00481414	Eh
Final Single Point Energy	-1015.0284897
CPCM Dielectric	-0.03922875	Eh
Nuclear Repulsion	1914.26384226	Eh
Dispersion correction	-0.023675559	Eh

Report data

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