furalaxyl_CONF11_octanol

Title:	furalaxyl_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380598
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_octanol
O	-3.814933	0.497790	-0.068247
O	0.671387	-3.082445	0.713915
O	-1.491738	-1.522313	0.654976
O	-2.458587	-0.065111	-1.742171
N	-0.316113	0.313953	0.088449
C	-1.538783	1.113830	0.147208
C	0.926073	1.010422	0.062829
C	1.322658	1.636281	-1.126198
C	1.712092	1.075756	1.220833
C	-1.915018	1.525817	1.561904
C	-0.426984	-1.016822	0.330598
C	-2.635729	0.418278	-0.653211
C	2.520876	2.342149	-1.135434
C	2.907521	1.787299	1.164270
C	0.507797	1.540388	-2.380732
C	1.357283	0.366748	2.494652
C	3.309196	2.419890	0.000841
C	0.761396	-1.860576	0.139329
C	1.923131	-1.774753	-0.566693
C	2.582594	-3.021395	-0.403825
C	1.774099	-3.767544	0.388777
C	-4.926831	-0.072679	-0.757740
H	-1.330405	2.029753	-0.414941
H	-2.753372	2.220948	1.551093
H	-2.178063	0.677087	2.190689
H	-1.077641	2.052474	2.020242
H	2.843746	2.825694	-2.049440
H	3.528916	1.846101	2.049754
H	0.002160	0.581726	-2.474223
H	-0.262127	2.314705	-2.424206
H	1.141143	1.675588	-3.256756
H	1.744204	0.911570	3.355499
H	0.287270	0.241813	2.646024
H	1.806221	-0.628971	2.523500
H	4.240898	2.970464	-0.022106
H	2.276410	-0.936620	-1.143543
H	3.530654	-3.319040	-0.820673
H	1.860316	-4.765336	0.788777
H	-4.785643	-1.140613	-0.923777
H	-5.103850	0.421717	-1.712883
H	-5.787256	0.077774	-0.111650

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	1.318722
O1	C22	1.427289
O2	C21	1.338301
O2	C18	1.353224
O3	C11	1.222474
O4	C12	1.204524
N5	C11	1.357163
N5	C6	1.462251
N5	C7	1.424342
C6	C10	1.520740
C6	H23	1.094691
C6	C12	1.525698
C7	C9	1.401095
C7	C8	1.400987
C8	C13	1.390705
C8	C15	1.499016
C9	C14	1.392316
C9	C16	1.500399
C10	H26	1.090248
C10	H24	1.089110
C10	H25	1.088534
C11	C18	1.469950
C13	H27	1.083267
C13	C17	1.385140
C14	C17	1.383865
C14	H28	1.083361
C15	H29	1.087861
C15	H30	1.092813
C15	H31	1.089415
C16	H34	1.092627
C16	H32	1.089769
C16	H33	1.087865
C17	H35	1.082463
C18	C19	1.362153
C19	H36	1.077046
C19	C20	1.419695
C20	C21	1.355957
C20	H37	1.077577
C21	H38	1.078435
C22	H41	1.086462
C22	H39	1.089947
C22	H40	1.089982

Solvation input


CPCM Dielectric	-0.03098078Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1015.01163064	Eh
Nuclear Repulsion	1914.72462754	Eh
Electronic Energy	-2929.73625818	Eh
One Electron Energy	-5188.00424745	Eh
Two Electron Energy	2258.26798927	Eh
Potential Energy	-2025.70415123	Eh
Kinetic Energy	1010.69252059	Eh
Virial Ratio	2.00427342
Dispersion correction	-0.023676930	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.36600	1.70938	1.34338
y	9.82014	-8.47047	1.34968
z	1.54809	-1.29767	0.25042
μ [Debye]			4.88197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01163064	Eh
Final Single Point Energy	-1015.03530757
CPCM Dielectric	-0.03098078	Eh
Nuclear Repulsion	1914.72462754	Eh
Dispersion correction	-0.023676930	Eh

Report data

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