oxolinic-acid_CONF2_octanol

Title:	oxolinic-acid_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379902
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_octanol
O	4.116407	-0.438048	0.036095
O	3.715867	1.814192	0.040593
O	-1.356105	2.455866	-0.008651
O	-3.955234	1.784331	-0.032655
O	-4.480571	-0.373691	-0.045009
N	-0.597664	-1.559866	-0.009659
C	0.469006	-0.668600	0.002274
C	0.209104	0.708577	0.004139
C	1.793616	-1.155204	0.012012
C	-0.316612	-3.004946	-0.011424
C	2.790507	-0.223240	0.024805
C	2.541290	1.146527	0.027691
C	1.273575	1.635243	0.017193
C	-1.842893	-1.097153	-0.020447
C	-1.160401	1.243895	-0.008207
C	-2.191046	0.231083	-0.020823
C	4.748728	0.839662	0.048874
C	-1.534186	-3.899614	-0.017954
C	-3.636832	0.500455	-0.034844
H	2.035404	-2.207352	0.008063
H	0.292426	-3.223252	-0.889161
H	0.284868	-3.227203	0.870525
H	1.065241	2.696221	0.018757
H	-2.626085	-1.838924	-0.030364
H	5.372009	0.948464	-0.841023
H	5.350807	0.941728	0.954095
H	-2.148456	-3.774322	-0.909585
H	-1.177291	-4.929198	-0.016100
H	-2.157819	-3.774053	0.867146
H	-4.920902	1.867704	-0.043525

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	1.425670
O1	C11	1.343235
O2	C17	1.420063
O2	C12	1.351138
O3	C15	1.227670
O4	C19	1.322771
O4	H30	0.969321
O5	C19	1.214961
N6	C14	1.328463
N6	C10	1.472158
N6	C7	1.390066
C7	C8	1.401488
C7	C9	1.411195
C8	C13	1.411375
C8	C15	1.470463
C9	C11	1.364739
C9	H20	1.079580
C10	C18	1.510947
C10	H21	1.090416
C10	H22	1.090418
C11	C12	1.392257
C12	C13	1.358696
C13	H23	1.081240
C14	C16	1.373107
C14	H24	1.078755
C15	C16	1.445052
C16	C19	1.470733
C17	H26	1.091944
C17	H25	1.091895
C18	H28	1.089688
C18	H27	1.089969
C18	H29	1.089993

Solvation input


CPCM Dielectric	-0.04440481Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-933.00769980	Eh
Nuclear Repulsion	1417.90526661	Eh
Electronic Energy	-2350.91296642	Eh
One Electron Energy	-4088.26121190	Eh
Two Electron Energy	1737.34824548	Eh
Potential Energy	-1862.26813940	Eh
Kinetic Energy	929.26043960	Eh
Virial Ratio	2.00403252
Dispersion correction	-0.012015469	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.27637	1.32545	2.60182
y	-15.44642	12.20729	-3.23913
z	-0.00985	0.02830	0.01846
μ [Debye]			10.56048

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-933.0076998	Eh
Final Single Point Energy	-933.01971527
CPCM Dielectric	-0.04440481	Eh
Nuclear Repulsion	1417.90526661	Eh
Dispersion correction	-0.012015469	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License