tebufloquin_CONF13_gas

Title:	tebufloquin_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400746
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_CONF13_gas
F	-1.368149	3.377014	0.075662
O	1.704599	-1.692343	-0.509609
O	2.409368	-1.904784	1.612758
N	1.137880	2.387710	-0.127148
C	-3.450028	-0.999534	-0.109724
C	-2.185396	-0.151232	-0.123322
C	-4.216238	-0.747185	1.195700
C	-3.146027	-2.493986	-0.203185
C	-4.329999	-0.611375	-1.305641
C	-0.926965	-0.683105	-0.241385
C	0.216910	0.146060	-0.249488
C	-2.314824	1.254920	-0.015507
C	0.091346	1.545382	-0.139217
C	-1.219817	2.060023	-0.024400
C	1.539162	-0.335707	-0.365941
C	2.614091	0.508387	-0.380376
C	2.343107	1.901882	-0.239363
C	4.021088	0.012684	-0.510522
C	3.474740	2.883303	-0.200416
C	2.144780	-2.401729	0.562683
C	2.249096	-3.855201	0.209877
H	-3.608831	-1.003144	2.064683
H	-4.520760	0.294252	1.302191
H	-5.123022	-1.354168	1.227777
H	-2.534184	-2.839686	0.631820
H	-4.077325	-3.061121	-0.179211
H	-2.634678	-2.751032	-1.132392
H	-4.627169	0.437420	-1.275664
H	-3.807841	-0.778770	-2.248652
H	-5.244069	-1.208280	-1.316629
H	-0.791760	-1.749875	-0.337043
H	-3.289757	1.716071	0.075339
H	4.500728	-0.063653	0.467403
H	4.069496	-0.968442	-0.978942
H	4.624755	0.686121	-1.117094
H	4.020918	2.908900	-1.145856
H	3.085493	3.878890	-0.005516
H	4.197154	2.631804	0.578206
H	1.305351	-4.229725	-0.186374
H	2.528169	-4.432122	1.086322
H	3.002197	-4.001291	-0.565738

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	1.329090
O2	C15	1.374217
O2	C20	1.358969
O3	C20	1.191478
N4	C13	1.343464
N4	C17	1.304298
C5	C7	1.534565
C5	C8	1.527920
C5	C6	1.522858
C5	C9	1.534677
C6	C10	1.371305
C6	C12	1.416206
C7	H23	1.090259
C7	H22	1.090683
C7	H24	1.091657
C8	H26	1.090657
C8	H27	1.091319
C8	H25	1.091372
C9	H28	1.090495
C9	H29	1.090844
C9	H30	1.091760
C10	H31	1.079550
C10	C11	1.412809
C11	C13	1.409265
C11	C15	1.412095
C12	C14	1.359158
C12	H32	1.082316
C13	C14	1.413219
C15	C16	1.366812
C16	C18	1.497431
C16	C17	1.426585
C17	C19	1.498432
C18	H35	1.088972
C18	H34	1.088287
C18	H33	1.091888
C19	H38	1.091506
C19	H37	1.086597
C19	H36	1.092164
C20	C21	1.499311
C21	H40	1.085760
C21	H41	1.090909
C21	H39	1.089926

Total SCF energy

	Value	Units
Total Energy	-965.02571850	Eh
Nuclear Repulsion	1718.79562413	Eh
Electronic Energy	-2683.82134263	Eh
One Electron Energy	-4728.23567336	Eh
Two Electron Energy	2044.41433072	Eh
Potential Energy	-1925.93507896	Eh
Kinetic Energy	960.90936046	Eh
Virial Ratio	2.00428382
Dispersion correction	-0.019454546	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.63127	7.84940	0.21813
y	-18.10034	16.54734	-1.55300
z	-2.21187	1.54975	-0.66212
μ [Debye]			4.32688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.0257185	Eh
Final Single Point Energy	-965.04517305
Nuclear Repulsion	1718.79562413	Eh
Dispersion correction	-0.019454546	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License