furalaxyl_CONF5_water

Title:	furalaxyl_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380586
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_CONF5_water
O	-2.591903	0.074417	-1.374917
O	1.521755	-1.602306	-0.630820
O	-1.648057	-1.410991	0.916835
O	-3.911776	0.759083	0.286258
N	-0.403429	0.340228	0.234369
C	-1.553218	1.227461	0.408183
C	0.876440	0.960316	0.114732
C	1.218109	1.563004	-1.101462
C	1.744958	0.978061	1.210954
C	-1.768342	1.673985	1.844009
C	-0.584895	-0.979090	0.480532
C	-2.815160	0.636335	-0.202399
C	2.438287	2.221503	-1.193504
C	2.962520	1.641804	1.072816
C	0.320820	1.478189	-2.298573
C	1.447968	0.273234	2.502183
C	3.305230	2.266746	-0.112708
C	0.494334	-1.925179	0.187131
C	0.627881	-3.211536	0.610970
C	1.820755	-3.702457	0.019412
C	2.314862	-2.681121	-0.724464
C	-3.704435	-0.523270	-2.039737
H	-1.339839	2.122326	-0.185145
H	-0.868901	2.162424	2.217096
H	-2.571838	2.406682	1.895102
H	-2.015870	0.844622	2.504120
H	2.716623	2.692398	-2.128147
H	3.646003	1.668968	1.912588
H	-0.050500	0.466283	-2.452439
H	-0.549532	2.131344	-2.213743
H	0.857484	1.779359	-3.196514
H	0.392140	0.267182	2.764343
H	1.776411	-0.767894	2.464787
H	1.984711	0.743369	3.324910
H	4.252054	2.783575	-0.198806
H	-0.040323	-3.741035	1.270068
H	2.253011	-4.682907	0.130128
H	3.185014	-2.585777	-1.353569
H	-4.177606	-1.281829	-1.418759
H	-3.301676	-0.992844	-2.931177
H	-4.443285	0.222244	-2.328967

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	1.319240
O1	C22	1.427215
O2	C18	1.352363
O2	C21	1.342248
O3	C11	1.227686
O4	C12	1.206822
N5	C11	1.354299
N5	C6	1.462672
N5	C7	1.427195
C6	C12	1.521426
C6	C10	1.518966
C6	H23	1.094693
C7	C9	1.398693
C7	C8	1.399678
C8	C13	1.389578
C8	C15	1.498465
C9	C14	1.393590
C9	C16	1.500752
C10	H24	1.089385
C10	H25	1.088605
C10	H26	1.088513
C11	C18	1.464890
C13	H27	1.082945
C13	C17	1.386275
C14	C17	1.383282
C14	H28	1.083099
C15	H30	1.091476
C15	H29	1.088810
C15	H31	1.088581
C16	H32	1.087905
C16	H33	1.092346
C16	H34	1.089036
C17	H35	1.082128
C18	C19	1.360951
C19	C20	1.419117
C19	H36	1.077625
C20	H37	1.077212
C20	C21	1.356695
C21	H38	1.077974
C22	H40	1.085071
C22	H41	1.088735
C22	H39	1.088539

Solvation input


CPCM Dielectric	-0.03655711Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1015.00429378	Eh
Nuclear Repulsion	1935.58103072	Eh
Electronic Energy	-2950.58532450	Eh
One Electron Energy	-5229.50581604	Eh
Two Electron Energy	2278.92049154	Eh
Potential Energy	-2025.70458230	Eh
Kinetic Energy	1010.70028852	Eh
Virial Ratio	2.00425844
Dispersion correction	-0.024095394	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.50749	1.05990	2.56739
y	5.88322	-5.66748	0.21574
z	0.06872	-1.30257	-1.23384
μ [Debye]			7.26100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00429378	Eh
Final Single Point Energy	-1015.02838918
CPCM Dielectric	-0.03655711	Eh
Nuclear Repulsion	1935.58103072	Eh
Dispersion correction	-0.024095394	Eh

Report data

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