tebufloquin_CONF1_water

Title:	tebufloquin_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400735
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20FNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
tebufloquin_CONF1_water
F	-1.340640	3.380469	0.423936
O	1.626186	-1.679665	-0.622686
O	2.315899	-2.058995	1.471676
N	1.142292	2.372001	0.074374
C	-3.508465	-0.936059	-0.060870
C	-2.228874	-0.111559	-0.028786
C	-4.246368	-0.774563	1.273479
C	-3.232833	-2.421020	-0.283011
C	-4.403215	-0.432741	-1.200830
C	-0.979949	-0.655491	-0.200864
C	0.176896	0.156397	-0.175968
C	-2.333153	1.285986	0.183659
C	0.078558	1.545510	0.034260
C	-1.220845	2.064790	0.215379
C	1.488808	-0.333723	-0.365521
C	2.579419	0.489708	-0.353596
C	2.338100	1.875777	-0.109508
C	3.973420	-0.009089	-0.567530
C	3.493862	2.821132	-0.052871
C	2.054926	-2.482709	0.378081
C	2.122590	-3.908838	-0.048620
H	-3.635399	-1.122132	2.108432
H	-4.524217	0.261724	1.470308
H	-5.166823	-1.361679	1.266498
H	-2.734953	-2.610442	-1.235662
H	-2.618968	-2.849244	0.511384
H	-4.176663	-2.967895	-0.295366
H	-5.329458	-1.009626	-1.233052
H	-4.677023	0.616233	-1.079783
H	-3.910802	-0.540789	-2.168843
H	-0.864969	-1.717191	-0.364659
H	-3.299872	1.753430	0.323521
H	4.515489	-0.076222	0.378068
H	3.998988	-0.991731	-1.034352
H	4.536235	0.666882	-1.210204
H	4.003135	2.883657	-1.016776
H	3.157297	3.818680	0.218557
H	4.238404	2.496192	0.676007
H	2.182154	-4.020872	-1.127896
H	1.222496	-4.419512	0.299511
H	2.976421	-4.393728	0.419364

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C14	1.337482
O2	C15	1.377159
O2	C20	1.352861
O3	C20	1.201495
N4	C13	1.347674
N4	C17	1.307673
C5	C7	1.533320
C5	C8	1.526574
C5	C6	1.522558
C5	C9	1.534085
C6	C10	1.373057
C6	C12	1.417441
C7	H22	1.091437
C7	H24	1.091784
C7	H23	1.090794
C8	H25	1.091471
C8	H27	1.090890
C8	H26	1.091453
C9	H30	1.091418
C9	H29	1.090857
C9	H28	1.091678
C10	H31	1.080396
C10	C11	1.413532
C11	C13	1.408368
C11	C15	1.413245
C12	H32	1.082872
C12	C14	1.358223
C13	C14	1.410994
C15	C16	1.366606
C16	C18	1.495929
C16	C17	1.427936
C17	C19	1.494219
C18	H35	1.089370
C18	H34	1.088192
C18	H33	1.092017
C19	H38	1.091417
C19	H37	1.087222
C19	H36	1.091962
C20	C21	1.490133
C21	H40	1.091857
C21	H39	1.086709
C21	H41	1.087729

Solvation input


CPCM Dielectric	-0.03040665Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.03743557	Eh
Nuclear Repulsion	1718.59666333	Eh
Electronic Energy	-2683.63409891	Eh
One Electron Energy	-4728.54026893	Eh
Two Electron Energy	2044.90617003	Eh
Potential Energy	-1925.90483542	Eh
Kinetic Energy	960.86739985	Eh
Virial Ratio	2.00433987
Dispersion correction	-0.019382584	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.00407	8.23055	0.22647
y	-17.79421	15.53242	-2.26179
z	-3.48025	2.22566	-1.25459
μ [Debye]			6.59937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.03743557	Eh
Final Single Point Energy	-965.05681816
CPCM Dielectric	-0.03040665	Eh
Nuclear Repulsion	1718.59666333	Eh
Dispersion correction	-0.019382584	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License