oxolinic-acid_CONF1_gas

Title:	oxolinic-acid_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379906
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_gas
O	4.039555	-0.557879	0.124073
O	3.698624	1.689301	-0.127252
O	-1.357973	2.465788	-0.182612
O	-4.004276	1.862568	-0.118932
O	-4.567367	-0.273309	0.120118
N	-0.712920	-1.533703	0.289010
C	0.382376	-0.686248	0.171337
C	0.159886	0.686353	0.013515
C	1.693807	-1.204673	0.218627
C	-0.550332	-2.979178	0.391373
C	2.716640	-0.307475	0.109213
C	2.501824	1.058140	-0.043967
C	1.246122	1.576848	-0.094656
C	-1.955291	-1.033775	0.222961
C	-1.200575	1.268744	-0.047595
C	-2.266939	0.282592	0.065496
C	4.694801	0.694707	-0.022122
C	-0.303090	-3.646658	-0.951603
C	-3.713190	0.578008	0.026705
H	1.907580	-2.256346	0.331686
H	0.247053	-3.199521	1.101249
H	-1.461080	-3.373051	0.840875
H	1.052893	2.633686	-0.213660
H	-2.754936	-1.757971	0.308349
H	5.309727	0.681729	-0.927390
H	5.322935	0.882704	0.854221
H	-0.189342	-4.722184	-0.817938
H	-1.141546	-3.479316	-1.627037
H	0.596398	-3.272221	-1.438117
H	-4.967284	1.938882	-0.132439

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	1.346487
O1	C17	1.421159
O2	C12	1.355592
O2	C17	1.411608
O3	C15	1.214874
O4	H30	0.966121
O4	C19	1.325155
O5	C19	1.209580
N6	C14	1.340812
N6	C10	1.458188
N6	C7	1.389856
C7	C8	1.399444
C7	C9	1.410976
C8	C13	1.408755
C8	C15	1.481137
C9	H20	1.079119
C9	C11	1.364963
C10	H22	1.089335
C10	C18	1.519948
C10	H21	1.090091
C11	C12	1.390868
C12	C13	1.359564
C13	H23	1.080928
C14	C16	1.361889
C14	H24	1.082212
C15	C16	1.456852
C16	C19	1.476624
C17	H25	1.094446
C17	H26	1.094474
C18	H27	1.089753
C18	H28	1.089598
C18	H29	1.089026

Total SCF energy

	Value	Units
Total Energy	-932.98091912	Eh
Nuclear Repulsion	1421.42624520	Eh
Electronic Energy	-2354.40716432	Eh
One Electron Energy	-4094.93873788	Eh
Two Electron Energy	1740.53157356	Eh
Potential Energy	-1862.29492160	Eh
Kinetic Energy	929.31400248	Eh
Virial Ratio	2.00394583
Dispersion correction	-0.012379893	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.65085	-1.92820	1.72265
y	-14.90483	12.86806	-2.03677
z	-1.61789	1.73774	0.11985
μ [Debye]			6.78728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-932.98091912	Eh
Final Single Point Energy	-932.99329901
Nuclear Repulsion	1421.4262452	Eh
Dispersion correction	-0.012379893	Eh

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