furalaxyl_CONF15_octanol

Title:	furalaxyl_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380594
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_CONF15_octanol
O	-2.754424	0.102631	1.033657
O	0.479021	-3.156317	-0.170413
O	-1.457282	-1.558329	-0.938523
O	-3.864341	0.428658	-0.874060
N	-0.368350	0.324664	-0.378369
C	-1.560733	1.085788	-0.762432
C	0.833369	1.002080	-0.021812
C	1.606541	1.574761	-1.036954
C	1.213654	1.068770	1.321013
C	-1.512239	2.529154	-0.273555
C	-0.423894	-1.016129	-0.570207
C	-2.844629	0.464149	-0.232477
C	2.784805	2.224071	-0.683189
C	2.401625	1.723428	1.633838
C	1.200612	1.477289	-2.476845
C	0.409230	0.416502	2.402523
C	3.180410	2.297659	0.642877
C	0.771753	-1.841677	-0.319158
C	2.125215	-1.676017	-0.269581
C	2.681752	-2.967775	-0.075166
C	1.629493	-3.819684	-0.015765
C	-3.912448	-0.472764	1.634727
H	-1.659934	1.086469	-1.851728
H	-1.410864	2.595056	0.809370
H	-0.695340	3.086809	-0.727896
H	-2.436673	3.032018	-0.557989
H	3.400146	2.669210	-1.455371
H	2.717931	1.782466	2.668058
H	0.919496	0.462281	-2.761223
H	0.351108	2.123948	-2.708448
H	2.017454	1.783940	-3.128658
H	-0.655182	0.624035	2.314817
H	0.524861	-0.670019	2.379818
H	0.738215	0.754515	3.384373
H	4.101240	2.803012	0.904478
H	2.681404	-0.760238	-0.369753
H	3.725298	-3.221932	0.011361
H	1.557862	-4.885604	0.132164
H	-3.624565	-0.732461	2.649694
H	-4.226358	-1.375263	1.109916
H	-4.741665	0.234172	1.667144

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	C22	1.425968
O1	C12	1.319821
O2	C18	1.355026
O2	C21	1.336996
O3	C11	1.223735
O4	C12	1.205280
N5	C11	1.355586
N5	C6	1.465807
N5	C7	1.424835
C6	H23	1.093804
C6	C10	1.524683
C6	C12	1.521735
C7	C9	1.397227
C7	C8	1.398668
C8	C13	1.391064
C8	C15	1.499188
C9	C14	1.392017
C9	C16	1.497403
C10	H26	1.090116
C10	H24	1.089654
C10	H25	1.088452
C11	C18	1.474492
C13	C17	1.385774
C13	H27	1.083078
C14	C17	1.385009
C14	H28	1.083119
C15	H31	1.089094
C15	H29	1.090935
C15	H30	1.092458
C16	H33	1.092892
C16	H32	1.087996
C16	H34	1.089272
C17	H35	1.082472
C18	C19	1.364463
C19	H36	1.076119
C19	C20	1.419919
C20	C21	1.355185
C20	H37	1.077530
C21	H38	1.078517
C22	H40	1.090170
C22	H39	1.086498
C22	H41	1.090142

Solvation input


CPCM Dielectric	-0.03257053Eh
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	-1015.01115227	Eh
Nuclear Repulsion	1928.46450263	Eh
Electronic Energy	-2943.47565491	Eh
One Electron Energy	-5214.87438113	Eh
Two Electron Energy	2271.39872623	Eh
Potential Energy	-2025.70219934	Eh
Kinetic Energy	1010.69104707	Eh
Virial Ratio	2.00427441
Dispersion correction	-0.024360161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.74514	-0.13612	2.60901
y	10.74784	-9.66718	1.08066
z	4.48627	-3.10127	1.38499
μ [Debye]			7.99475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01115227	Eh
Final Single Point Energy	-1015.03551243
CPCM Dielectric	-0.03257053	Eh
Nuclear Repulsion	1928.46450263	Eh
Dispersion correction	-0.024360161	Eh

Report data

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