oxolinic-acid_CONF1_octanol

Title:	oxolinic-acid_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/452252
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_CONF1_octanol
O	-4.017306	0.569398	0.120652
O	-3.683114	-1.680973	-0.128284
O	1.354315	-2.485069	-0.161870
O	4.111676	-1.830912	-0.119637
O	4.567391	0.329481	0.118168
N	0.732680	1.522833	0.286608
C	-0.357648	0.686479	0.171136
C	-0.135064	-0.690351	0.017335
C	-1.671160	1.209847	0.214637
C	0.580337	2.973223	0.396655
C	-2.694646	0.316544	0.106568
C	-2.484305	-1.052243	-0.043672
C	-1.232561	-1.575998	-0.089795
C	1.974981	1.013731	0.215261
C	1.221431	-1.265660	-0.038169
C	2.296565	-0.303119	0.061737
C	-4.683589	-0.680801	-0.028448
C	0.347462	3.645982	-0.943075
C	3.782488	-0.639902	0.015187
H	-1.877679	2.264063	0.325142
H	-0.220606	3.196473	1.100418
H	1.492606	3.355227	0.851274
H	-1.062656	-2.637353	-0.206084
H	2.770159	1.741705	0.295965
H	-5.289898	-0.666067	-0.937640
H	-5.312708	-0.866324	0.845708
H	0.250739	4.722659	-0.800614
H	1.187083	3.470496	-1.616329
H	-0.559839	3.292448	-1.433083

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	1.346686
O1	C17	1.424486
O2	C17	1.418190
O2	C12	1.356320
O3	C15	1.232850
O4	C19	1.242999
O5	C19	1.251552
N6	C10	1.462515
N6	C14	1.344465
N6	C7	1.378999
C7	C8	1.403160
C7	C9	1.414610
C8	C15	1.474496
C8	C13	1.414336
C9	C11	1.362789
C9	H20	1.079923
C10	H22	1.088504
C10	C18	1.517139
C10	H21	1.089327
C11	C12	1.392980
C12	C13	1.357685
C13	H23	1.081141
C14	C16	1.364214
C14	H24	1.081095
C15	C16	1.446506
C16	C19	1.524322
C17	H26	1.092867
C17	H25	1.092913
C18	H28	1.090426
C18	H27	1.090359
C18	H29	1.090087

Solvation input


CPCM Dielectric	-0.15456793Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-932.53352460	Eh
Nuclear Repulsion	1401.01137304	Eh
Electronic Energy	-2333.54489764	Eh
One Electron Energy	-4072.44516072	Eh
Two Electron Energy	1738.90026308	Eh
Potential Energy	-1861.32881492	Eh
Kinetic Energy	928.79529032	Eh
Virial Ratio	2.00402482

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-8.13093	-1.72470	-9.85564
y	16.64768	-11.29769	5.34999
z	-1.49176	1.84322	0.35146
μ [Debye]			28.51797

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-932.5335246	Eh
Dispersion correction	-0.01207346	Eh
Final Single Point Energy	-932.54559806	Eh
CPCM Dielectric	-0.15456793	Eh
Nuclear Repulsion	1401.01137304	Eh

Report data

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