Furalaxyl_0a

Title:	Furalaxyl_0a
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285309
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C17H20NO4
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

42
Furalaxyl_0a
C	4.069053	-0.163093	1.323683
O	2.830834	-0.780000	0.934243
C	2.460485	-0.667738	-0.344826
O	3.498003	-0.864813	-1.187635
C	1.171816	-1.460577	-0.613475
C	1.029605	-2.741014	0.174267
N	0.137397	-0.446858	-0.323881
C	0.665915	0.751575	-0.385465
O	1.955179	0.758477	-0.573300
C	0.007398	2.013224	-0.287345
O	-1.347716	2.073505	-0.270693
C	-1.671161	3.369382	-0.186513
C	-0.560419	4.154178	-0.147551
C	0.538896	3.270580	-0.216688
C	-1.221148	-0.780172	0.014292
C	-2.072018	-1.209924	-1.002612
C	-1.620499	-1.291567	-2.434073
C	-3.367256	-1.561040	-0.646399
C	-3.784796	-1.484195	0.671423
C	-2.916407	-1.049146	1.657460
C	-1.611211	-0.685774	1.350134
C	-0.687395	-0.177943	2.422120
H	4.085147	0.883792	1.023132
H	4.910115	-0.693808	0.885072
H	4.098730	-0.239345	2.405387
H	1.132727	-1.676625	-1.685577
H	1.039535	-2.554890	1.245012
H	1.862407	-3.399215	-0.068880
H	0.103239	-3.247319	-0.091465
H	-2.725347	3.590030	-0.164686
H	-0.536212	5.228125	-0.079412
H	1.587797	3.516521	-0.214420
H	-2.477033	-1.353012	-3.101455
H	-1.012026	-2.181599	-2.611500
H	-1.034930	-0.418887	-2.727424
H	-4.054499	-1.894507	-1.413509
H	-4.796977	-1.764666	0.931911
H	-3.251453	-0.991126	2.685243
H	-1.054741	-0.461110	3.405871
H	-0.626477	0.913079	2.400368
H	0.327173	-0.562600	2.318452
H	3.239473	-0.750457	-2.104267

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	O2	1.437158
C1	H23	1.089292
C1	H24	1.086933
C1	H25	1.084794
O2	C3	1.336330
C3	C5	1.536696
C3	O9	1.530237
C3	O4	1.351151
O4	H42	0.959234
C5	C6	1.510060
C5	N7	1.476995
C5	H26	1.094352
C6	H28	1.088994
C6	H29	1.088629
C6	H27	1.086847
N7	C15	1.439133
N7	C8	1.311246
C8	C10	1.426545
C8	O9	1.302893
C10	C14	1.366904
C10	O11	1.356556
O11	C12	1.338283
C12	C13	1.360577
C12	H30	1.077251
C13	C14	1.412097
C13	H31	1.076379
C14	H32	1.077351
C15	C21	1.394824
C15	C16	1.393829
C16	C17	1.503202
C16	C18	1.388457
C17	H34	1.092647
C17	H35	1.091108
C17	H33	1.087577
C18	C19	1.384521
C18	H36	1.082571
C19	C20	1.384065
C19	H37	1.082141
C20	C21	1.389253
C20	H38	1.082571
C21	C22	1.503490
C22	H40	1.092938
C22	H41	1.089980
C22	H39	1.087609

Total SCF energy

	Value	Units
Total Energy	-1015.36330513	Eh
Nuclear Repulsion	1953.18477216	Eh
Electronic Energy	-2968.54807729	Eh
One Electron Energy	-5241.99791108	Eh
Two Electron Energy	2273.44983379	Eh
Potential Energy	-2025.62821573	Eh
Kinetic Energy	1010.26491060	Eh
Virial Ratio	2.00504659
Dispersion correction	-0.024013099	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.94506	-0.57723	0.36783
y	-8.04608	8.75162	0.70555
z	3.00861	-3.48871	-0.48010
μ [Debye]			2.36209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.36330513	Eh
Final Single Point Energy	-1015.39034581
Nuclear Repulsion	1953.18477216	Eh
Zero point vibrational energy	0.3494285	Eh
Dispersion correction	-0.024013099	Eh


Total enthalpy	-1015.01893778	Eh
Final Gibbs free energy	-1015.08765781	Eh

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