Furalaxyl_0c

Title:	Furalaxyl_0c
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285307
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_0c
C	-4.761712	-0.185513	-1.076206
O	-3.687321	0.256497	-0.216164
C	-2.703264	-0.574035	-0.023305
O	-2.619895	-1.674915	-0.536791
C	-1.672491	-0.058029	0.971678
C	-1.860233	-0.787186	2.302602
N	-0.293223	-0.132332	0.426856
C	0.339486	-1.282655	0.222415
O	-0.298319	-2.405277	0.206510
C	1.758021	-1.383495	0.012489
O	2.186813	-2.628829	-0.332143
C	3.510688	-2.568926	-0.456048
C	3.973679	-1.313443	-0.203343
C	2.836896	-0.538131	0.098626
C	0.318690	1.131426	0.069913
C	0.368564	1.468510	-1.284472
C	-0.164731	0.555939	-2.353845
C	0.948910	2.684501	-1.621734
C	1.450401	3.527938	-0.645179
C	1.379524	3.170213	0.690029
C	0.810668	1.962354	1.077038
C	0.762510	1.581143	2.530241
H	-5.211990	-1.086370	-0.666404
H	-4.374561	-0.383778	-2.072828
H	-5.471076	0.633723	-1.089953
H	-1.853379	1.003978	1.113636
H	-1.755686	-1.865411	2.206949
H	-2.860827	-0.575924	2.678602
H	-1.140515	-0.429393	3.034003
H	4.001995	-3.487926	-0.730173
H	4.998612	-0.986302	-0.234384
H	2.822053	0.510388	0.339592
H	-0.105623	1.037322	-3.326926
H	-1.208536	0.288892	-2.183742
H	0.405148	-0.373662	-2.415270
H	1.003950	2.971643	-2.663919
H	1.899039	4.471502	-0.926723
H	1.776560	3.832401	1.448871
H	1.451104	2.194891	3.106441
H	1.035154	0.536825	2.688019
H	-0.233005	1.735699	2.951663
H	-1.266041	-2.276693	-0.041496

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	1.445462
C1	H24	1.087405
C1	H23	1.087305
C1	H25	1.083759
O2	C3	1.302055
C3	C5	1.522743
C3	O4	1.217602
C5	C6	1.529142
C5	N7	1.484834
C5	H26	1.086615
C6	H28	1.089585
C6	H27	1.087497
C6	H29	1.086719
N7	C15	1.448768
N7	C8	1.328668
C8	C10	1.437525
C8	O9	1.291251
O9	H42	1.007237
C10	C14	1.373328
C10	O11	1.361430
O11	C12	1.331009
C12	C13	1.361785
C12	H30	1.077538
C13	C14	1.408748
C13	H31	1.076324
C14	H32	1.075954
C15	C16	1.396593
C15	C21	1.395272
C16	C17	1.503578
C16	C18	1.388950
C17	H35	1.092105
C17	H34	1.090769
C17	H33	1.087249
C18	C19	1.384391
C18	H36	1.082418
C19	C20	1.384114
C19	H37	1.082061
C20	C21	1.390071
C20	H38	1.082576
C21	C22	1.503143
C22	H41	1.092032
C22	H40	1.090793
C22	H39	1.087591

Total SCF energy

	Value	Units
Total Energy	-1015.37385850	Eh
Nuclear Repulsion	1922.08428236	Eh
Electronic Energy	-2937.45814086	Eh
One Electron Energy	-5179.46627047	Eh
Two Electron Energy	2242.00812961	Eh
Potential Energy	-2025.64833711	Eh
Kinetic Energy	1010.27447861	Eh
Virial Ratio	2.00504752
Dispersion correction	-0.024158414	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-6.19477	5.96957	-0.22519
y	7.70604	-7.30483	0.40121
z	3.07510	-2.84969	0.22541
μ [Debye]			1.30226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.3738585	Eh
Final Single Point Energy	-1015.4009747
Nuclear Repulsion	1922.08428236	Eh
Zero point vibrational energy	0.34945845	Eh
Dispersion correction	-0.024158414	Eh


Total enthalpy	-1015.02941441	Eh
Final Gibbs free energy	-1015.09872371	Eh

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