furalaxyl_CONF1_water

Title:	furalaxyl_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380591
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_CONF1_water
O	-3.837123	0.331886	-0.523207
O	2.020988	-1.525204	-0.211598
O	-1.489092	-1.660549	-0.725299
O	-2.725320	0.049289	1.392837
N	-0.345311	0.210773	-0.249748
C	-1.573922	0.958194	-0.530782
C	0.867675	0.911623	0.025351
C	1.569259	1.471640	-1.044054
C	1.313871	1.022385	1.342179
C	-1.480621	2.422914	-0.120445
C	-0.419745	-1.127600	-0.433815
C	-2.747946	0.356243	0.226686
C	2.737036	2.174686	-0.770354
C	2.489168	1.730118	1.576905
C	1.090013	1.308768	-2.455026
C	0.585118	0.367162	2.474505
C	3.193272	2.305465	0.531936
C	0.753550	-1.993179	-0.271065
C	0.761879	-3.352049	-0.171606
C	2.120590	-3.734027	-0.034323
C	2.835380	-2.581650	-0.070959
C	-5.052151	-0.089503	0.099061
H	-1.791233	0.906518	-1.600999
H	-1.257949	2.537457	0.939754
H	-0.725722	2.958479	-0.692428
H	-2.435785	2.908393	-0.319946
H	3.294890	2.617945	-1.585835
H	2.853408	1.830498	2.591855
H	0.918302	0.261928	-2.710365
H	0.154189	1.840554	-2.638909
H	1.821740	1.701552	-3.158883
H	0.972631	0.709478	3.432601
H	-0.484784	0.565501	2.450079
H	0.705129	-0.718575	2.447766
H	4.103393	2.855714	0.732301
H	-0.099284	-3.999464	-0.185906
H	2.513920	-4.730829	0.075474
H	3.891256	-2.371555	-0.014365
H	-4.980280	-1.115744	0.457538
H	-5.816536	-0.032518	-0.670048
H	-5.324221	0.566316	0.925253

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	1.322588
O1	C22	1.428663
O2	C21	1.341302
O2	C18	1.352382
O3	C11	1.229838
O4	C12	1.206085
N5	C11	1.353020
N5	C6	1.465300
N5	C7	1.427657
C6	H23	1.093279
C6	C10	1.523971
C6	C12	1.521327
C7	C9	1.394774
C7	C8	1.396233
C8	C13	1.390284
C8	C15	1.499015
C9	C14	1.391871
C9	C16	1.497518
C10	H26	1.089876
C10	H24	1.089369
C10	H25	1.088056
C11	C18	1.467084
C13	C17	1.386079
C13	H27	1.082908
C14	C17	1.385188
C14	H28	1.082991
C15	H31	1.088631
C15	H29	1.091126
C15	H30	1.091960
C16	H34	1.092677
C16	H33	1.088405
C16	H32	1.088712
C17	H35	1.082239
C18	C19	1.362530
C19	C20	1.418044
C19	H36	1.077475
C20	H37	1.077208
C20	C21	1.356554
C21	H38	1.078062
C22	H39	1.089423
C22	H40	1.085845
C22	H41	1.089364

Solvation input


CPCM Dielectric	-0.03533137Eh
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	-1015.00386066	Eh
Nuclear Repulsion	1922.48419850	Eh
Electronic Energy	-2937.48805916	Eh
One Electron Energy	-5203.93685861	Eh
Two Electron Energy	2266.44879945	Eh
Potential Energy	-2025.69819369	Eh
Kinetic Energy	1010.69433303	Eh
Virial Ratio	2.00426393
Dispersion correction	-0.023815483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.00552	3.33928	1.33376
y	9.07550	-8.07990	0.99560
z	0.41953	-0.93681	-0.51728
μ [Debye]			4.43011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00386066	Eh
Final Single Point Energy	-1015.02767615
CPCM Dielectric	-0.03533137	Eh
Nuclear Repulsion	1922.4841985	Eh
Dispersion correction	-0.023815483	Eh

Report data

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