furalaxyl_CONF14_octanol

Title:	furalaxyl_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380595
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_CONF14_octanol
O	-2.625398	0.064546	-1.320379
O	0.568272	-3.044592	0.725806
O	-1.535701	-1.417861	0.903363
O	-3.883190	0.671453	0.416871
N	-0.370627	0.382396	0.211480
C	-1.542021	1.232308	0.426671
C	0.885730	1.033884	0.040983
C	1.168143	1.638276	-1.191312
C	1.798990	1.075132	1.101879
C	-1.713782	1.672623	1.870350
C	-0.498478	-0.945192	0.460882
C	-2.811357	0.599349	-0.127025
C	2.380035	2.303410	-1.340201
C	3.003560	1.746536	0.906423
C	0.219564	1.550692	-2.348825
C	1.567064	0.380138	2.410821
C	3.292185	2.361404	-0.298820
C	0.631922	-1.827693	0.137640
C	1.707728	-1.781899	-0.696635
C	2.339023	-3.050321	-0.604517
C	1.602765	-3.767267	0.279893
C	-3.745123	-0.570912	-1.933190
H	-1.381116	2.131332	-0.176971
H	-1.910340	0.835123	2.537909
H	-0.816834	2.189791	2.210496
H	-2.538420	2.378882	1.955871
H	2.614998	2.771170	-2.288532
H	3.722265	1.786905	1.716024
H	0.733514	1.787008	-3.279555
H	-0.214369	0.557161	-2.449134
H	-0.609459	2.255865	-2.256521
H	1.973370	-0.633877	2.389780
H	2.075176	0.906400	3.218507
H	0.518173	0.300527	2.687425
H	4.232311	2.881548	-0.430371
H	2.022143	-0.956905	-1.313481
H	3.222680	-3.380248	-1.125616
H	1.701172	-4.766718	0.672850
H	-4.124021	-1.388509	-1.319333
H	-3.382465	-0.972106	-2.875745
H	-4.551120	0.135927	-2.131521

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	1.320867
O1	C22	1.425878
O2	C21	1.338385
O2	C18	1.353083
O3	C11	1.222717
O4	C12	1.204096
N5	C11	1.356848
N5	C6	1.463155
N5	C7	1.425461
C6	C12	1.522639
C6	C10	1.519075
C6	H23	1.094769
C7	C9	1.400445
C7	C8	1.401284
C8	C13	1.390415
C8	C15	1.499103
C9	C14	1.392830
C9	C16	1.500045
C10	H25	1.089806
C10	H26	1.089102
C10	H24	1.088888
C11	C18	1.470067
C13	H27	1.083208
C13	C17	1.385588
C14	C17	1.383466
C14	H28	1.083338
C15	H31	1.092277
C15	H30	1.088790
C15	H29	1.089150
C16	H32	1.092590
C16	H33	1.089718
C16	H34	1.087667
C17	H35	1.082447
C18	C19	1.362157
C19	H36	1.077019
C19	C20	1.419829
C20	C21	1.355828
C20	H37	1.077611
C21	H38	1.078425
C22	H39	1.090344
C22	H40	1.086686
C22	H41	1.090224

Solvation input


CPCM Dielectric	-0.03182160Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1015.01223016	Eh
Nuclear Repulsion	1926.72288814	Eh
Electronic Energy	-2941.73511830	Eh
One Electron Energy	-5211.43082821	Eh
Two Electron Energy	2269.69570991	Eh
Potential Energy	-2025.70398042	Eh
Kinetic Energy	1010.69175026	Eh
Virial Ratio	2.00427478
Dispersion correction	-0.024101120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.84960	-0.27484	2.57476
y	8.31173	-7.61079	0.70094
z	-2.19111	0.69084	-1.50027
μ [Debye]			7.78119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01223016	Eh
Final Single Point Energy	-1015.03633128
CPCM Dielectric	-0.0318216	Eh
Nuclear Repulsion	1926.72288814	Eh
Dispersion correction	-0.024101120	Eh

Report data

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