oxolinic-acid_CONF3_gas

Title:	oxolinic-acid_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379904
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_CONF3_gas
O	4.038787	-0.546203	-0.126938
O	3.698839	1.686860	0.228418
O	-1.359564	2.461980	0.292478
O	-4.522390	-0.324047	-0.273622
O	-4.098274	1.809714	0.200369
N	-0.713802	-1.508324	-0.352953
C	0.381812	-0.669007	-0.191591
C	0.160738	0.694817	0.026843
C	1.693230	-1.186116	-0.257862
C	-0.548930	-2.948806	-0.504179
C	2.716149	-0.295500	-0.104222
C	2.502046	1.061554	0.111322
C	1.246601	1.578591	0.180721
C	-1.959995	-1.010296	-0.284275
C	-1.199491	1.274608	0.103157
C	-2.270764	0.298875	-0.073249
C	4.694661	0.699491	0.068192
C	-0.294276	-3.662247	0.813829
C	-3.685468	0.708867	-0.026996
H	1.907413	-2.231400	-0.419834
H	-1.460345	-3.330148	-0.963352
H	0.245685	-3.144369	-1.224513
H	1.052497	2.629007	0.347066
H	-2.742848	-1.743864	-0.415172
H	5.313459	0.927187	-0.805540
H	5.318980	0.646709	0.965260
H	-1.127767	-3.517149	1.500559
H	-0.182021	-4.732779	0.643197
H	0.608590	-3.305106	1.306943
H	-5.421423	0.022469	-0.216826

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	1.346380
O1	C17	1.421267
O2	C17	1.411464
O2	C12	1.355372
O3	C15	1.212979
O4	C19	1.352100
O4	H30	0.965173
O5	C19	1.197484
N6	C14	1.343780
N6	C10	1.457752
N6	C7	1.389554
C7	C8	1.398786
C7	C9	1.411244
C8	C13	1.408486
C8	C15	1.480609
C9	H20	1.079226
C9	C11	1.364978
C10	H21	1.089467
C10	C18	1.520195
C10	H22	1.090201
C11	C12	1.390645
C12	C13	1.359517
C13	H23	1.081074
C14	C16	1.361998
C14	H24	1.080794
C15	C16	1.459726
C16	C19	1.473642
C17	H26	1.094208
C17	H25	1.094607
C18	H28	1.089842
C18	H27	1.089660
C18	H29	1.088980

Total SCF energy

	Value	Units
Total Energy	-932.97709503	Eh
Nuclear Repulsion	1420.89641890	Eh
Electronic Energy	-2353.87351394	Eh
One Electron Energy	-4093.87019814	Eh
Two Electron Energy	1739.99668421	Eh
Potential Energy	-1862.28523857	Eh
Kinetic Energy	929.30814354	Eh
Virial Ratio	2.00394805
Dispersion correction	-0.012387752	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.30033	-1.83292	1.46742
y	-16.64750	13.55132	-3.09618
z	0.70609	-1.10564	-0.39955
μ [Debye]			8.76802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-932.97709503	Eh
Final Single Point Energy	-932.98948278
Nuclear Repulsion	1420.8964189	Eh
Dispersion correction	-0.012387752	Eh

Report data

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