oxolinic-acid_CONF2_gas

Title:	oxolinic-acid_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379905
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_gas
O	4.127993	-0.438746	0.035416
O	3.727422	1.812417	0.040871
O	-1.346019	2.456939	-0.003374
O	-3.972251	1.776146	-0.036358
O	-4.477604	-0.387098	-0.044076
N	-0.595563	-1.558328	-0.010403
C	0.475186	-0.668640	0.001880
C	0.217497	0.706917	0.004459
C	1.800249	-1.154102	0.011748
C	-0.320406	-2.995811	-0.011269
C	2.798740	-0.222766	0.024461
C	2.548341	1.144211	0.027647
C	1.278899	1.631705	0.017729
C	-1.847921	-1.084757	-0.021239
C	-1.157370	1.256578	-0.006461
C	-2.192553	0.234434	-0.020683
C	4.749745	0.838810	0.048051
C	-1.538666	-3.896119	-0.018205
C	-3.645947	0.491774	-0.034446
H	2.044365	-2.205005	0.009394
H	0.291624	-3.223613	-0.887064
H	0.282288	-3.225835	0.870333
H	1.056427	2.689612	0.019632
H	-2.640504	-1.816960	-0.030887
H	5.378669	0.948097	-0.840862
H	5.358635	0.940126	0.951806
H	-2.153872	-3.766122	-0.907691
H	-1.189652	-4.927908	-0.015461
H	-2.164202	-3.764706	0.863869
H	-4.936790	1.828030	-0.045986

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	1.420875
O1	C11	1.346730
O2	C17	1.411774
O2	C12	1.355325
O3	C15	1.215099
O4	C19	1.325175
O4	H30	0.965981
O5	C19	1.210026
N6	C14	1.338950
N6	C10	1.463581
N6	C7	1.392192
C7	C8	1.399488
C7	C9	1.411227
C8	C13	1.407829
C8	C15	1.480711
C9	C11	1.365479
C9	H20	1.078886
C10	C18	1.514847
C10	H21	1.092470
C10	H22	1.092416
C11	C12	1.389725
C12	C13	1.359865
C13	H23	1.081048
C14	C16	1.363465
C14	H24	1.079075
C15	C16	1.454849
C16	C19	1.476065
C17	H26	1.094434
C17	H25	1.094374
C18	H28	1.089223
C18	H27	1.089295
C18	H29	1.089321

Total SCF energy

	Value	Units
Total Energy	-932.97889358	Eh
Nuclear Repulsion	1417.35912199	Eh
Electronic Energy	-2350.33801556	Eh
One Electron Energy	-4086.86983340	Eh
Two Electron Energy	1736.53181784	Eh
Potential Energy	-1862.28999795	Eh
Kinetic Energy	929.31110437	Eh
Virial Ratio	2.00394678
Dispersion correction	-0.012000141	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.21399	0.50026	1.71425
y	-15.44886	13.33955	-2.10931
z	-0.01249	0.02269	0.01019
μ [Debye]			6.90879

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-932.97889358	Eh
Final Single Point Energy	-932.99089372
Nuclear Repulsion	1417.35912199	Eh
Dispersion correction	-0.012000141	Eh

Report data

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