furalaxyl_CONF13_water

Title:	furalaxyl_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380589
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_CONF13_water
O	-3.825354	0.308943	-0.472179
O	0.677009	-3.200569	-0.365100
O	-1.362957	-1.646470	-0.808947
O	-2.645286	-0.038620	1.392044
N	-0.317557	0.260603	-0.258507
C	-1.572451	0.960649	-0.533596
C	0.875910	0.988750	0.013259
C	1.590002	1.521603	-1.063387
C	1.303927	1.139285	1.333642
C	-1.519759	2.434442	-0.150330
C	-0.327739	-1.073890	-0.480866
C	-2.712750	0.321135	0.243815
C	2.764940	2.215961	-0.795653
C	2.487332	1.836151	1.561300
C	1.128050	1.318905	-2.474829
C	0.543542	0.541597	2.476597
C	3.211490	2.370429	0.507604
C	0.906358	-1.860576	-0.318621
C	2.247125	-1.644687	-0.177578
C	2.861653	-2.923384	-0.131991
C	1.856466	-3.824383	-0.246703
C	-5.012462	-0.166540	0.166018
H	-1.802217	0.887847	-1.600148
H	-0.782188	2.976514	-0.739138
H	-2.488672	2.889438	-0.354062
H	-1.294204	2.578365	0.905526
H	3.335593	2.633316	-1.615689
H	2.843504	1.958968	2.576425
H	1.076925	0.260284	-2.735799
H	0.137901	1.740260	-2.655440
H	1.811273	1.794241	-3.175993
H	1.033220	0.768848	3.421877
H	-0.477291	0.917003	2.529602
H	0.476048	-0.544295	2.393041
H	4.129746	2.908805	0.702425
H	2.764427	-0.703298	-0.121588
H	3.912343	-3.136869	-0.027832
H	1.836676	-4.902245	-0.255450
H	-5.274159	0.445977	1.028229
H	-4.907426	-1.205634	0.476166
H	-5.800312	-0.093177	-0.577619

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	C22	1.429197
O1	C12	1.323134
O2	C18	1.360273
O2	C21	1.339508
O3	C11	1.227665
O4	C12	1.205158
N5	C11	1.352930
N5	C6	1.463044
N5	C7	1.424226
C6	H23	1.093447
C6	C10	1.523724
C6	C12	1.521061
C7	C9	1.396163
C7	C8	1.397507
C8	C13	1.390789
C8	C15	1.498884
C9	C14	1.392084
C9	C16	1.497252
C10	H25	1.089642
C10	H26	1.089229
C10	H24	1.088369
C11	C18	1.472479
C13	C17	1.386271
C13	H27	1.082723
C14	C17	1.385689
C14	H28	1.082784
C15	H31	1.088287
C15	H29	1.091512
C15	H30	1.091126
C16	H33	1.088962
C16	H34	1.091191
C16	H32	1.088569
C17	H35	1.082127
C18	C19	1.365341
C19	C20	1.419433
C19	H36	1.075616
C20	H37	1.077207
C20	C21	1.354754
C21	H38	1.078079
C22	H39	1.089528
C22	H40	1.089468
C22	H41	1.085857

Solvation input


CPCM Dielectric	-0.03919723Eh
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	-1015.00612656	Eh
Nuclear Repulsion	1914.60850458	Eh
Electronic Energy	-2929.61463114	Eh
One Electron Energy	-5187.98168434	Eh
Two Electron Energy	2258.36705320	Eh
Potential Energy	-2025.69080889	Eh
Kinetic Energy	1010.68468233	Eh
Virial Ratio	2.00427576
Dispersion correction	-0.023836868	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.16051	1.78460	1.62409
y	11.79415	-10.14707	1.64709
z	0.65537	-1.07098	-0.41561
μ [Debye]			5.97366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00612656	Eh
Final Single Point Energy	-1015.02996343
CPCM Dielectric	-0.03919723	Eh
Nuclear Repulsion	1914.60850458	Eh
Dispersion correction	-0.023836868	Eh

Report data

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