Furalaxyl_0d

Title:	Furalaxyl_0d
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285306
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_0d
C	-5.020590	0.573510	-0.465110
O	-3.955721	0.025188	0.330241
C	-2.730035	0.221171	-0.119231
O	-2.441251	0.820308	-1.116795
C	-1.720346	-0.433834	0.834324
C	-1.933369	-1.938233	0.916026
N	-0.341573	-0.079772	0.417886
C	0.024442	1.173985	0.453548
O	-0.833492	2.024471	0.955848
C	1.295332	1.692197	0.012605
O	1.394714	3.044608	0.180858
C	2.599356	3.413730	-0.278937
C	3.287477	2.339225	-0.739163
C	2.445589	1.217227	-0.552561
C	0.621979	-1.104828	0.074402
C	1.451231	-1.563417	1.100820
C	1.352367	-1.021777	2.499986
C	2.393573	-2.531450	0.781299
C	2.497760	-3.016052	-0.512252
C	1.659097	-2.543058	-1.506296
C	0.697262	-1.574223	-1.236509
C	-0.195813	-1.067685	-2.332073
H	-5.007062	0.133573	-1.459965
H	-4.910142	1.653002	-0.541737
H	-5.935411	0.315894	0.057127
H	-1.890449	0.004641	1.819176
H	-1.818405	-2.418738	-0.054184
H	-2.944554	-2.117413	1.272012
H	-1.237767	-2.399220	1.613783
H	2.828699	4.464240	-0.215649
H	4.277572	2.345151	-1.161548
H	2.670911	0.195578	-0.804471
H	1.989784	-1.588795	3.174023
H	0.334290	-1.070338	2.889555
H	1.672642	0.021543	2.549563
H	3.049106	-2.908170	1.555864
H	3.237593	-3.770286	-0.746496
H	1.747163	-2.926816	-2.514623
H	0.174469	-1.394866	-3.300848
H	-0.269970	0.018457	-2.338253
H	-1.213523	-1.445990	-2.223740
H	-0.498366	2.927798	0.892914

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	1.437771
C1	H23	1.087871
C1	H24	1.087830
C1	H25	1.084433
O2	C3	1.320129
C3	C5	1.535503
C3	O4	1.198956
C5	C6	1.521601
C5	N7	1.483171
C5	H26	1.091388
C6	H27	1.088765
C6	H29	1.087767
C6	H28	1.086888
N7	C15	1.448155
N7	C8	1.306578
C8	C10	1.441574
C8	O9	1.308313
O9	H42	0.965541
C10	C14	1.366785
C10	O11	1.366456
O11	C12	1.341203
C12	C13	1.356422
C12	H30	1.077114
C13	C14	1.415088
C13	H31	1.076444
C14	H32	1.076102
C15	C16	1.396960
C15	C21	1.394449
C16	C17	1.503600
C16	C18	1.388233
C17	H35	1.092497
C17	H34	1.091148
C17	H33	1.087261
C18	C19	1.385268
C18	H36	1.082401
C19	C20	1.383908
C19	H37	1.082170
C20	C21	1.391601
C20	H38	1.082474
C21	C22	1.501474
C22	H41	1.091139
C22	H40	1.088688
C22	H39	1.087511

Total SCF energy

	Value	Units
Total Energy	-1015.37189326	Eh
Nuclear Repulsion	1926.19869508	Eh
Electronic Energy	-2941.57058833	Eh
One Electron Energy	-5188.15780873	Eh
Two Electron Energy	2246.58722040	Eh
Potential Energy	-2025.64576785	Eh
Kinetic Energy	1010.27387459	Eh
Virial Ratio	2.00504617
Dispersion correction	-0.024434227	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.77926	4.48671	0.70745
y	-9.84574	10.67181	0.82607
z	0.49866	-0.01709	0.48156
μ [Debye]			3.02334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.37189326	Eh
Final Single Point Energy	-1015.39929034
Nuclear Repulsion	1926.19869508	Eh
Zero point vibrational energy	0.34965467	Eh
Dispersion correction	-0.024434227	Eh


Total enthalpy	-1015.02732204	Eh
Final Gibbs free energy	-1015.09702413	Eh

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