tebufloquin_CONF8_water

Title:	tebufloquin_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400730
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_CONF8_water
F	-1.322756	3.405943	0.466116
O	1.615937	-1.662686	-0.640535
O	2.021016	-2.073067	1.521128
N	1.155520	2.392989	0.068450
C	-3.471366	-0.962824	-0.067344
C	-2.234666	-0.069803	-0.023159
C	-3.546020	-1.653323	-1.434466
C	-4.764340	-0.178353	0.145657
C	-3.362747	-2.023594	1.034194
C	-0.985300	-0.616265	-0.216578
C	0.172627	0.182990	-0.188318
C	-2.329208	1.318785	0.212406
C	0.083702	1.572448	0.035564
C	-1.207328	2.092734	0.238322
C	1.482325	-0.317318	-0.379491
C	2.577305	0.495773	-0.355955
C	2.344992	1.887823	-0.119930
C	3.970938	-0.014796	-0.541696
C	3.509564	2.822790	-0.080789
C	1.906828	-2.483224	0.397951
C	2.070035	-3.890232	-0.061595
H	-3.613341	-0.923828	-2.243510
H	-2.675247	-2.282164	-1.623789
H	-4.429684	-2.292442	-1.487237
H	-4.793379	0.313498	1.119626
H	-4.917496	0.581998	-0.622476
H	-5.615132	-0.859778	0.101926
H	-4.238721	-2.675344	1.020381
H	-2.482194	-2.654723	0.907424
H	-3.305079	-1.563643	2.022352
H	-0.885902	-1.678280	-0.399663
H	-3.286304	1.795230	0.374951
H	4.529133	0.611128	-1.237696
H	4.516798	-0.004592	0.404064
H	3.997749	-1.031212	-0.927592
H	3.183697	3.829312	0.170123
H	4.250802	2.504911	0.654725
H	4.019979	2.859030	-1.045475
H	2.975160	-3.972980	-0.666038
H	1.231585	-4.197846	-0.685534
H	2.155100	-4.559602	0.789315

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	1.337809
O2	C15	1.376957
O2	C20	1.355121
O3	C20	1.201164
N4	C13	1.350245
N4	C17	1.305957
C5	C9	1.533107
C5	C7	1.533423
C5	C6	1.526062
C5	C8	1.527267
C6	C12	1.411597
C6	C10	1.377297
C7	H23	1.090656
C7	H22	1.091443
C7	H24	1.091842
C8	H27	1.090917
C8	H26	1.091613
C8	H25	1.091502
C9	H30	1.091484
C9	H28	1.091925
C9	H29	1.090765
C10	H31	1.082255
C10	C11	1.407268
C11	C13	1.410186
C11	C15	1.414978
C12	H32	1.081413
C12	C14	1.363189
C13	C14	1.406615
C15	C16	1.364057
C16	C17	1.430902
C16	C18	1.495792
C17	C19	1.493962
C18	H34	1.092030
C18	H35	1.087537
C18	H33	1.089853
C19	H37	1.091541
C19	H36	1.087305
C19	H38	1.091996
C20	C21	1.489124
C21	H41	1.085974
C21	H39	1.091536
C21	H40	1.089461

Solvation input


CPCM Dielectric	-0.03118455Eh
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	-965.03652991	Eh
Nuclear Repulsion	1722.05270074	Eh
Electronic Energy	-2687.08923065	Eh
One Electron Energy	-4735.47253126	Eh
Two Electron Energy	2048.38330061	Eh
Potential Energy	-1925.90454897	Eh
Kinetic Energy	960.86801906	Eh
Virial Ratio	2.00433828
Dispersion correction	-0.019498642	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.16784	7.63249	0.46464
y	-18.40173	16.10684	-2.29490
z	-3.80780	2.48137	-1.32643
μ [Debye]			6.84015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.03652991	Eh
Final Single Point Energy	-965.05602855
CPCM Dielectric	-0.03118455	Eh
Nuclear Repulsion	1722.05270074	Eh
Dispersion correction	-0.019498642	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License