oxolinic-acid_CONF2_water

Title:	oxolinic-acid_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379899
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_CONF2_water
O	4.117052	-0.438977	0.035818
O	3.716698	1.815891	0.040750
O	-1.359003	2.456084	-0.009456
O	-3.954772	1.786127	-0.034174
O	-4.480576	-0.373847	-0.042452
N	-0.597698	-1.560222	-0.009082
C	0.468137	-0.668103	0.002576
C	0.207057	0.709041	0.004457
C	1.791671	-1.155424	0.011958
C	-0.315078	-3.006951	-0.011597
C	2.787956	-0.223450	0.024733
C	2.538901	1.146087	0.027871
C	1.272039	1.635937	0.017468
C	-1.842147	-1.100408	-0.019257
C	-1.161030	1.239756	-0.008131
C	-2.190511	0.229879	-0.019647
C	4.750484	0.839354	0.048819
C	-1.534070	-3.898037	-0.018428
C	-3.634259	0.500711	-0.033209
H	2.031241	-2.207843	0.007427
H	0.293644	-3.222989	-0.889132
H	0.286536	-3.228064	0.869586
H	1.067038	2.697116	0.019145
H	-2.622088	-1.844940	-0.028275
H	5.372102	0.947934	-0.840990
H	5.350924	0.941067	0.953909
H	-2.147671	-3.768575	-0.909567
H	-1.178284	-4.927445	-0.017188
H	-2.156721	-3.769258	0.866540
H	-4.920815	1.868831	-0.047638

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	1.426722
O1	C11	1.346503
O2	C17	1.422112
O2	C12	1.354994
O3	C15	1.232335
O4	C19	1.324773
O4	H30	0.969670
O5	C19	1.217041
N6	C14	1.326720
N6	C10	1.474078
N6	C7	1.389970
C7	C8	1.401675
C7	C9	1.410430
C8	C13	1.411911
C8	C15	1.467474
C9	C11	1.364303
C9	H20	1.079352
C10	C18	1.509974
C10	H21	1.089625
C10	H22	1.089639
C11	C12	1.392002
C12	C13	1.358308
C13	H23	1.080800
C14	C16	1.375144
C14	H24	1.078294
C15	C16	1.442156
C16	C19	1.468994
C17	H26	1.090899
C17	H25	1.090852
C18	H28	1.089158
C18	H27	1.089677
C18	H29	1.089700

Solvation input


CPCM Dielectric	-0.05648142Eh
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	-933.00849878	Eh
Nuclear Repulsion	1417.72936093	Eh
Electronic Energy	-2350.73785972	Eh
One Electron Energy	-4087.93448011	Eh
Two Electron Energy	1737.19662039	Eh
Potential Energy	-1862.24333595	Eh
Kinetic Energy	929.23483717	Eh
Virial Ratio	2.00406104
Dispersion correction	-0.012018164	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.28437	1.47141	2.75577
y	-15.43848	11.92207	-3.51642
z	-0.01680	0.03350	0.01670
μ [Debye]			11.35583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-933.00849878	Eh
Final Single Point Energy	-933.02051695
CPCM Dielectric	-0.05648142	Eh
Nuclear Repulsion	1417.72936093	Eh
Dispersion correction	-0.012018164	Eh

Report data

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