furalaxyl_CONF1_octanol

Title:	furalaxyl_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380599
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_CONF1_octanol
O	-3.835655	0.328179	-0.523625
O	2.010449	-1.526572	-0.218904
O	-1.498569	-1.649574	-0.716777
O	-2.727457	0.075317	1.397294
N	-0.347644	0.220079	-0.252710
C	-1.576063	0.968305	-0.532764
C	0.867048	0.916284	0.024249
C	1.571061	1.477920	-1.043811
C	1.317714	1.019513	1.340643
C	-1.482326	2.433590	-0.125501
C	-0.429468	-1.120802	-0.430550
C	-2.749400	0.366717	0.228995
C	2.742205	2.174653	-0.769406
C	2.496501	1.722072	1.575666
C	1.091545	1.321981	-2.455784
C	0.596372	0.357232	2.473897
C	3.201338	2.298594	0.532545
C	0.742976	-1.989841	-0.267438
C	0.746895	-3.347853	-0.159674
C	2.105492	-3.732968	-0.027170
C	2.822668	-2.582444	-0.075726
C	-5.043356	-0.112919	0.094921
H	-1.796992	0.913117	-1.602387
H	-1.263207	2.550894	0.935342
H	-0.725775	2.970325	-0.694740
H	-2.437308	2.919373	-0.327924
H	3.301652	2.618513	-1.583887
H	2.863399	1.816993	2.590549
H	0.906315	0.277545	-2.713269
H	0.163062	1.866645	-2.642334
H	1.829255	1.705014	-3.159678
H	0.935068	0.750486	3.431767
H	-0.482905	0.485127	2.416609
H	0.785963	-0.719535	2.485847
H	4.114430	2.844396	0.733613
H	-0.117642	-3.991275	-0.165502
H	2.496895	-4.730406	0.086871
H	3.879655	-2.374234	-0.026680
H	-4.955890	-1.138500	0.453947
H	-5.807490	-0.069457	-0.676328
H	-5.331174	0.536549	0.921798

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	1.322071
O1	C22	1.426783
O2	C18	1.350356
O2	C21	1.339800
O3	C11	1.226582
O4	C12	1.204291
N5	C11	1.355096
N5	C6	1.465362
N5	C7	1.427195
C6	C12	1.522795
C6	H23	1.093594
C6	C10	1.523716
C7	C9	1.395224
C7	C8	1.397076
C8	C13	1.390077
C8	C15	1.499307
C9	C14	1.392251
C9	C16	1.497737
C10	H26	1.090390
C10	H24	1.089569
C10	H25	1.088341
C11	C18	1.468489
C13	C17	1.386088
C13	H27	1.083223
C14	C17	1.384657
C14	H28	1.083334
C15	H31	1.089219
C15	H29	1.091538
C15	H30	1.092493
C16	H33	1.088337
C16	H32	1.089440
C16	H34	1.093396
C17	H35	1.082620
C18	C19	1.362287
C19	C20	1.418329
C19	H36	1.077706
C20	C21	1.356615
C20	H37	1.077536
C21	H38	1.078415
C22	H39	1.090122
C22	H40	1.086561
C22	H41	1.090125

Solvation input


CPCM Dielectric	-0.02832926Eh
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	-1015.01142241	Eh
Nuclear Repulsion	1922.61395703	Eh
Electronic Energy	-2937.62537944	Eh
One Electron Energy	-5203.98574226	Eh
Two Electron Energy	2266.36036282	Eh
Potential Energy	-2025.70526711	Eh
Kinetic Energy	1010.69384470	Eh
Virial Ratio	2.00427189
Dispersion correction	-0.023804066	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.93025	3.15400	1.22374
y	8.97175	-8.10418	0.86757
z	0.40077	-0.89652	-0.49574
μ [Debye]			4.01571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01142241	Eh
Final Single Point Energy	-1015.03522647
CPCM Dielectric	-0.02832926	Eh
Nuclear Repulsion	1922.61395703	Eh
Dispersion correction	-0.023804066	Eh

Report data

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