oxolinic-acid_CONF3_octanol

Title:	oxolinic-acid_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379901
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H11NO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
oxolinic-acid_CONF3_octanol
O	4.030162	-0.543665	-0.120129
O	3.690366	1.695176	0.206679
O	-1.374570	2.468574	0.237810
O	-4.508980	-0.258498	-0.398286
O	-4.070927	1.759608	0.430778
N	-0.712044	-1.509905	-0.352050
C	0.377967	-0.666345	-0.197750
C	0.154158	0.702095	0.007195
C	1.689253	-1.184709	-0.255559
C	-0.540020	-2.958347	-0.503795
C	2.710799	-0.293441	-0.105804
C	2.497221	1.069388	0.093989
C	1.243516	1.588950	0.152830
C	-1.952490	-1.026469	-0.277339
C	-1.201118	1.264383	0.080139
C	-2.263233	0.291557	-0.064259
C	4.696123	0.701895	0.074081
C	-0.306931	-3.662217	0.818843
C	-3.672953	0.695338	0.023442
H	1.901395	-2.231894	-0.409234
H	-1.444373	-3.336769	-0.975914
H	0.266991	-3.146644	-1.209504
H	1.066489	2.644189	0.307259
H	-2.729972	-1.768263	-0.391294
H	5.324866	0.919400	-0.792018
H	5.298585	0.656556	0.983804
H	-1.153552	-3.520343	1.490984
H	-0.193608	-4.732030	0.643526
H	0.591403	-3.312679	1.326989
H	-5.422394	0.040485	-0.278181

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	C11	1.342958
O1	C17	1.425707
O2	C17	1.419766
O2	C12	1.352000
O3	C15	1.226793
O4	C19	1.336637
O4	H30	0.968577
O5	C19	1.207053
N6	C14	1.333416
N6	C10	1.466493
N6	C7	1.386912
C7	C8	1.401685
C7	C9	1.411210
C8	C13	1.412240
C8	C15	1.469102
C9	H20	1.079452
C9	C11	1.363943
C10	H21	1.088096
C10	C18	1.516290
C10	H22	1.088461
C11	C12	1.393856
C12	C13	1.358375
C13	H23	1.081072
C14	C16	1.370823
C14	H24	1.080612
C15	C16	1.447525
C16	C19	1.469027
C17	H26	1.092068
C17	H25	1.092133
C18	H28	1.089990
C18	H27	1.090261
C18	H29	1.089676

Solvation input


CPCM Dielectric	-0.05094805Eh
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	-933.00828800	Eh
Nuclear Repulsion	1421.70109685	Eh
Electronic Energy	-2354.70938486	Eh
One Electron Energy	-4095.80773641	Eh
Two Electron Energy	1741.09835155	Eh
Potential Energy	-1862.26820332	Eh
Kinetic Energy	929.25991531	Eh
Virial Ratio	2.00403372
Dispersion correction	-0.012421263	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.29016	-1.18151	2.10865
y	-16.66389	11.88882	-4.77507
z	0.67141	-1.42294	-0.75153
μ [Debye]			13.40481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-933.008288	Eh
Final Single Point Energy	-933.02070927
CPCM Dielectric	-0.05094805	Eh
Nuclear Repulsion	1421.70109685	Eh
Dispersion correction	-0.012421263	Eh

Report data

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