oxolinic-acid_CONF3_gas

Title:	oxolinic-acid_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/452251
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C13H10NO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
oxolinic-acid_CONF3_gas
O	-4.133903	0.450407	0.038847
O	-3.734960	-1.803847	0.037250
O	1.319259	-2.475541	-0.004027
O	4.133693	-1.684952	-0.042187
O	4.449462	0.537494	-0.046697
N	0.601839	1.549271	-0.008304
C	-0.462843	0.678633	0.004131
C	-0.203325	-0.701136	0.004524
C	-1.793506	1.162766	0.015990
C	0.350436	2.979938	-0.009126
C	-2.792119	0.232173	0.026967
C	-2.542094	-1.129955	0.026593
C	-1.271038	-1.617004	0.016105
C	1.871245	1.044680	-0.020662
C	1.182803	-1.265118	-0.007345
C	2.230986	-0.257810	-0.021655
C	-4.745557	-0.826946	0.049188
C	1.587300	3.857265	-0.022552
C	3.772455	-0.510555	-0.038503
H	-2.032303	2.215428	0.016343
H	-0.262182	3.232750	-0.881478
H	-0.245594	3.236595	0.873511
H	-1.042739	-2.674217	0.016059
H	2.690630	1.749693	-0.031233
H	-5.383246	-0.933452	-0.837203
H	-5.359470	-0.930305	0.952778
H	1.263619	4.898746	-0.021267
H	2.215981	3.702592	0.852768
H	2.198936	3.699688	-0.909385

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	C11	1.359467
O1	C17	1.416283
O2	C12	1.370100
O2	C17	1.405626
O3	C15	1.218095
O4	C19	1.228705
O5	C19	1.247723
N6	C10	1.452588
N6	C14	1.366073
N6	C7	1.375396
C7	C8	1.403963
C7	C9	1.416047
C8	C15	1.496518
C8	C13	1.406755
C9	C11	1.365046
C9	H20	1.079408
C10	C18	1.516481
C10	H21	1.095542
C10	H22	1.095524
C11	C12	1.384885
C12	C13	1.361216
C13	H23	1.081582
C14	C16	1.351257
C14	H24	1.080993
C15	C16	1.453809
C16	C19	1.562143
C17	H26	1.097291
C17	H25	1.097123
C18	H27	1.090621
C18	H29	1.088762
C18	H28	1.088737

Total SCF energy

	Value	Units
Total Energy	-932.41161546	Eh
Nuclear Repulsion	1395.36430349	Eh
Electronic Energy	-2327.77591895	Eh
One Electron Energy	-4060.94163638	Eh
Two Electron Energy	1733.16571743	Eh
Potential Energy	-1861.20389774	Eh
Kinetic Energy	928.79228228	Eh
Virial Ratio	2.00389682

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.59643	-1.43564	-7.03207
y	16.85366	-13.67610	3.17756
z	0.03124	0.03581	0.06704
μ [Debye]			19.61494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-932.41161546	Eh
Dispersion correction	-0.01170261	Eh
Final Single Point Energy	-932.42331807	Eh
Nuclear Repulsion	1395.36430349	Eh

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