oxolinic-acid_CONF1_water

Title:	oxolinic-acid_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379900
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_CONF1_water
O	4.028796	-0.558727	0.122497
O	3.687904	1.691687	-0.132099
O	-1.372081	2.464594	-0.176047
O	-3.987467	1.870811	-0.119148
O	-4.569863	-0.262576	0.106284
N	-0.714914	-1.534710	0.297207
C	0.375343	-0.685246	0.175506
C	0.149199	0.689018	0.016490
C	1.685182	-1.205594	0.221945
C	-0.541873	-2.989966	0.392817
C	2.706299	-0.308900	0.108599
C	2.492198	1.059134	-0.046403
C	1.239115	1.580632	-0.095449
C	-1.950960	-1.050556	0.228499
C	-1.205028	1.251712	-0.039439
C	-2.264996	0.276947	0.070568
C	4.695271	0.694083	-0.025570
C	-0.299781	-3.639750	-0.954236
C	-3.700923	0.585131	0.024163
H	1.894545	-2.257658	0.340571
H	0.260195	-3.203038	1.096465
H	-1.449204	-3.384935	0.843694
H	1.065912	2.640509	-0.215380
H	-2.737093	-1.787720	0.312150
H	5.302550	0.680061	-0.931800
H	5.315679	0.883934	0.851657
H	-0.186980	-4.714679	-0.817684
H	-1.143325	-3.471641	-1.623609
H	0.601669	-3.270220	-1.441815
H	-4.951289	1.974201	-0.146951

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	1.345959
O1	C17	1.426761
O2	C12	1.355426
O2	C17	1.421742
O3	C15	1.231930
O4	H30	0.969750
O4	C19	1.324998
O5	C19	1.216720
N6	C14	1.329261
N6	C10	1.468623
N6	C7	1.387466
C7	C8	1.401795
C7	C9	1.410176
C8	C13	1.412594
C8	C15	1.467543
C9	H20	1.079233
C9	C11	1.363667
C10	H22	1.087447
C10	C18	1.515051
C10	H21	1.088041
C11	C12	1.393335
C12	C13	1.358154
C13	H23	1.080612
C14	C16	1.373253
C14	H24	1.080932
C15	C16	1.444230
C16	C19	1.469359
C17	H25	1.090980
C17	H26	1.091090
C18	H27	1.089423
C18	H28	1.089902
C18	H29	1.089448

Solvation input


CPCM Dielectric	-0.05601546Eh
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	-933.00972239	Eh
Nuclear Repulsion	1421.91052272	Eh
Electronic Energy	-2354.92024511	Eh
One Electron Energy	-4096.23187246	Eh
Two Electron Energy	1741.31162735	Eh
Potential Energy	-1862.24691960	Eh
Kinetic Energy	929.23719721	Eh
Virial Ratio	2.00405981
Dispersion correction	-0.012410687	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.72323	-1.05906	2.66417
y	-14.89044	11.43810	-3.45234
z	-1.63369	1.93557	0.30188
μ [Debye]			11.11077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-933.00972239	Eh
Final Single Point Energy	-933.02213308
CPCM Dielectric	-0.05601546	Eh
Nuclear Repulsion	1421.91052272	Eh
Dispersion correction	-0.012410687	Eh

Report data

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