furalaxyl_CONF15_gas

Title:	furalaxyl_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380603
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_gas
O	-2.678773	0.009518	1.086592
O	0.504906	-3.160020	-0.543575
O	-1.447246	-1.510387	-1.060977
O	-3.917775	0.606432	-0.675169
N	-0.381069	0.337587	-0.358661
C	-1.577738	1.096373	-0.721184
C	0.820409	1.012878	-0.011787
C	1.634710	1.505625	-1.036160
C	1.164410	1.165732	1.333140
C	-1.488769	2.561056	-0.303811
C	-0.433113	-1.001549	-0.629391
C	-2.854924	0.512335	-0.129936
C	2.812490	2.158887	-0.693130
C	2.353649	1.821122	1.637320
C	1.263938	1.310902	-2.476506
C	0.305732	0.610247	2.428501
C	3.171137	2.315637	0.635497
C	0.760506	-1.842832	-0.384306
C	2.080914	-1.680051	-0.070454
C	2.648977	-2.980066	-0.036397
C	1.635763	-3.830640	-0.331301
C	-3.814818	-0.590982	1.691075
H	-1.726655	1.052687	-1.804550
H	-1.361334	2.674986	0.772296
H	-0.664308	3.074910	-0.795235
H	-2.410245	3.064260	-0.593494
H	3.454930	2.543007	-1.475649
H	2.640360	1.941562	2.674572
H	1.124885	0.256845	-2.720645
H	0.336424	1.824793	-2.736087
H	2.041247	1.699026	-3.132703
H	-0.681587	1.069261	2.444738
H	0.149554	-0.462385	2.312486
H	0.768917	0.777471	3.399709
H	4.092611	2.822491	0.890523
H	2.608328	-0.761214	0.112426
H	3.671741	-3.240698	0.177374
H	1.583495	-4.903501	-0.419003
H	-3.479462	-0.964031	2.655162
H	-4.186491	-1.420920	1.090267
H	-4.622202	0.126850	1.838607

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	1.328079
O1	C22	1.420070
O2	C18	1.351178
O2	C21	1.331777
O3	C11	1.213939
O4	C12	1.198243
N5	C11	1.367219
N5	C6	1.462599
N5	C7	1.421228
C6	H23	1.094425
C6	C10	1.525586
C6	C12	1.523771
C7	C9	1.396614
C7	C8	1.398294
C8	C13	1.389815
C8	C15	1.499995
C9	C14	1.391528
C9	C16	1.498568
C10	H26	1.089150
C10	H24	1.089599
C10	H25	1.088705
C11	C18	1.480726
C13	C17	1.385080
C13	H27	1.082873
C14	C17	1.384370
C14	H28	1.082867
C15	H31	1.088781
C15	H29	1.090860
C15	H30	1.091672
C16	H32	1.088924
C16	H33	1.090133
C16	H34	1.088921
C17	H35	1.082152
C18	C19	1.366923
C19	C20	1.419117
C19	H36	1.075115
C20	H37	1.076881
C20	C21	1.355377
C21	H38	1.077708
C22	H40	1.089912
C22	H39	1.086781
C22	H41	1.090375

Total SCF energy

	Value	Units
Total Energy	-1014.99090565	Eh
Nuclear Repulsion	1928.37924253	Eh
Electronic Energy	-2943.37014819	Eh
One Electron Energy	-5213.85772007	Eh
Two Electron Energy	2270.48757188	Eh
Potential Energy	-2025.71715740	Eh
Kinetic Energy	1010.72625174	Eh
Virial Ratio	2.00421940
Dispersion correction	-0.024394450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.82246	-1.01566	1.80680
y	10.37250	-9.80378	0.56872
z	4.88938	-3.91236	0.97703
μ [Debye]			5.41739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1014.99090565	Eh
Final Single Point Energy	-1015.0153001
Nuclear Repulsion	1928.37924253	Eh
Dispersion correction	-0.024394450	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License