oxolinic-acid_CONF4_water

Title:	oxolinic-acid_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379898
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_CONF4_water
O	4.118496	-0.426197	0.011104
O	3.719487	1.828709	0.037704
O	-1.366514	2.464694	0.035796
O	-4.425748	-0.430951	0.124622
O	-4.033550	1.732680	-0.225753
N	-0.596278	-1.546115	-0.006781
C	0.468744	-0.653875	0.002153
C	0.208289	0.723440	0.014441
C	1.792419	-1.141127	-0.000776
C	-0.310139	-2.992767	-0.010000
C	2.789615	-0.210393	0.012067
C	2.540416	1.159866	0.027984
C	1.273599	1.650060	0.029596
C	-1.844151	-1.090234	-0.017564
C	-1.159879	1.250464	0.008551
C	-2.189857	0.240739	-0.019784
C	4.752313	0.851673	0.031535
C	-1.524955	-3.889604	0.008688
C	-3.608037	0.612192	-0.054805
H	2.031042	-2.193352	-0.015698
H	0.284876	-3.210885	-0.896505
H	0.305624	-3.208167	0.862720
H	1.071035	2.711479	0.040564
H	-2.612256	-1.845195	-0.034504
H	5.369468	0.967357	-0.860732
H	5.358314	0.945104	0.934124
H	-2.135742	-3.752233	0.900460
H	-2.150047	-3.773688	-0.876079
H	-1.165155	-4.917510	0.018229
H	-5.345255	-0.132785	0.060572

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	C17	1.426567
O1	C11	1.346290
O2	C17	1.421748
O2	C12	1.355601
O3	C15	1.231988
O4	H30	0.968761
O4	C19	1.337532
O5	C19	1.210693
N6	C14	1.328582
N6	C10	1.474682
N6	C7	1.389404
C7	C8	1.401779
C7	C9	1.410510
C8	C13	1.411998
C8	C15	1.466176
C9	H20	1.079046
C9	C11	1.364123
C10	C18	1.510114
C10	H21	1.089729
C10	H22	1.089588
C11	C12	1.392826
C12	C13	1.358351
C13	H23	1.080631
C14	C16	1.375139
C14	H24	1.077144
C15	C16	1.442637
C16	C19	1.466437
C17	H25	1.091056
C17	H26	1.091162
C18	H29	1.089100
C18	H27	1.089582
C18	H28	1.089490

Solvation input


CPCM Dielectric	-0.06606760Eh
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	-933.00805309	Eh
Nuclear Repulsion	1417.46398205	Eh
Electronic Energy	-2350.47203513	Eh
One Electron Energy	-4087.38726995	Eh
Two Electron Energy	1736.91523482	Eh
Potential Energy	-1862.23640393	Eh
Kinetic Energy	929.22835085	Eh
Virial Ratio	2.00406757
Dispersion correction	-0.012030838	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.95009	1.44125	2.39134
y	-17.22651	11.90940	-5.31711
z	0.11826	-0.03450	0.08376
μ [Debye]			14.82048

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-933.00805309	Eh
Final Single Point Energy	-933.02008392
CPCM Dielectric	-0.0660676	Eh
Nuclear Repulsion	1417.46398205	Eh
Dispersion correction	-0.012030838	Eh

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