tebufloquin_CONF4_octanol

Title:	tebufloquin_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400740
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_CONF4_octanol
F	-1.330155	3.358351	0.416456
O	1.765103	-1.623441	-0.670945
O	1.818399	-2.090882	1.514502
N	1.163616	2.413747	0.009300
C	-3.397772	-1.016601	-0.018926
C	-2.142494	-0.153432	-0.026879
C	-4.068748	-0.909200	1.356468
C	-3.088398	-2.487275	-0.290263
C	-4.365970	-0.518290	-1.099319
C	-0.885052	-0.662643	-0.238401
C	0.253323	0.173961	-0.221508
C	-2.277244	1.238933	0.200790
C	0.122494	1.559331	-0.006568
C	-1.185122	2.046719	0.203868
C	1.577356	-0.287845	-0.407687
C	2.647528	0.560777	-0.381285
C	2.369845	1.946909	-0.172046
C	4.059381	0.097738	-0.552899
C	3.498176	2.926925	-0.154980
C	1.865870	-2.472195	0.379590
C	2.034186	-3.877528	-0.088882
H	-4.369821	0.112778	1.592339
H	-4.968753	-1.527040	1.387750
H	-3.402676	-1.251885	2.150699
H	-2.425687	-2.916397	0.463762
H	-4.013906	-3.065123	-0.272382
H	-2.631155	-2.639891	-1.269866
H	-4.675464	0.515053	-0.935567
H	-3.918765	-0.578192	-2.093404
H	-5.270913	-1.129467	-1.105930
H	-0.754646	-1.718392	-0.427816
H	-3.251054	1.680037	0.373578
H	4.646658	0.300366	0.344936
H	4.132836	-0.967502	-0.758506
H	4.547833	0.622561	-1.375681
H	4.230305	2.680564	0.616882
H	4.034733	2.933243	-1.106271
H	3.124607	3.931045	0.033352
H	1.163784	-4.187558	-0.669241
H	2.153469	-4.547819	0.757540
H	2.904915	-3.962429	-0.740031

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	1.336640
O2	C15	1.374180
O2	C20	1.354312
O3	C20	1.198198
N4	C13	1.346927
N4	C17	1.306068
C5	C7	1.534097
C5	C8	1.527160
C5	C6	1.523433
C5	C9	1.533939
C6	C10	1.373025
C6	C12	1.417276
C7	H24	1.091736
C7	H23	1.092114
C7	H22	1.091201
C8	H27	1.091781
C8	H26	1.091235
C8	H25	1.091735
C9	H29	1.091689
C9	H28	1.091054
C9	H30	1.092018
C10	H31	1.080504
C10	C11	1.412830
C11	C13	1.408036
C11	C15	1.414564
C12	H32	1.082929
C12	C14	1.358403
C13	C14	1.411272
C15	C16	1.366062
C16	C17	1.429073
C16	C18	1.495722
C17	C19	1.494608
C18	H34	1.087385
C18	H35	1.091327
C18	H33	1.091815
C19	H36	1.092006
C19	H38	1.087787
C19	H37	1.092194
C20	C21	1.490891
C21	H40	1.086254
C21	H41	1.090583
C21	H39	1.091116

Solvation input


CPCM Dielectric	-0.02627979Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.04579734	Eh
Nuclear Repulsion	1723.97426135	Eh
Electronic Energy	-2689.02005870	Eh
One Electron Energy	-4739.26804658	Eh
Two Electron Energy	2050.24798789	Eh
Potential Energy	-1925.91416168	Eh
Kinetic Energy	960.86836434	Eh
Virial Ratio	2.00434756
Dispersion correction	-0.019547247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.14124	7.67001	0.52877
y	-17.91741	15.80646	-2.11096
z	-3.23422	2.03045	-1.20377
μ [Debye]			6.32126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.04579734	Eh
Final Single Point Energy	-965.06534459
CPCM Dielectric	-0.02627979	Eh
Nuclear Repulsion	1723.97426135	Eh
Dispersion correction	-0.019547247	Eh

Report data

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