tebufloquin_CONF5_water

Title:	tebufloquin_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400732
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_CONF5_water
F	-1.348009	3.387676	0.169764
O	1.703098	-1.686080	-0.526042
O	2.008318	-1.957407	1.673547
N	1.153780	2.394382	-0.087290
C	-3.448279	-0.984548	-0.052758
C	-2.184189	-0.136732	-0.078632
C	-3.148778	-2.471923	-0.222470
C	-4.378442	-0.545000	-1.190065
C	-4.156715	-0.782318	1.292325
C	-0.927353	-0.670361	-0.220820
C	0.218124	0.156640	-0.226140
C	-2.309070	1.268351	0.056190
C	0.100059	1.553460	-0.095594
C	-1.207850	2.063829	0.043588
C	1.538725	-0.329706	-0.353920
C	2.620480	0.503963	-0.350706
C	2.358523	1.901068	-0.207838
C	4.027278	0.009641	-0.466521
C	3.505128	2.858386	-0.183933
C	1.934894	-2.439562	0.576220
C	2.069142	-3.879043	0.219980
H	-2.665544	-2.688592	-1.176919
H	-2.512053	-2.858491	0.575346
H	-4.082093	-3.035908	-0.194848
H	-4.681924	0.498583	-1.096670
H	-3.900918	-0.669157	-2.163597
H	-5.287489	-1.149502	-1.186219
H	-4.453741	0.255450	1.450146
H	-5.062200	-1.390644	1.335808
H	-3.516153	-1.077770	2.125168
H	-0.799561	-1.737273	-0.333441
H	-3.282392	1.728894	0.171108
H	4.558093	0.124593	0.480717
H	4.082555	-1.038438	-0.750677
H	4.582425	0.578385	-1.212721
H	4.060063	2.836730	-1.124060
H	3.152667	3.873514	-0.018660
H	4.215640	2.605485	0.605298
H	2.304766	-4.467876	1.101343
H	2.852677	-4.015663	-0.525576
H	1.138028	-4.243954	-0.215621

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	1.337212
O2	C15	1.377097
O2	C20	1.355155
O3	C20	1.200829
N4	C13	1.348164
N4	C17	1.307401
C5	C9	1.533632
C5	C7	1.526692
C5	C6	1.522296
C5	C8	1.533582
C6	C10	1.372812
C6	C12	1.417050
C7	H22	1.091528
C7	H24	1.090834
C7	H23	1.091496
C8	H26	1.091425
C8	H25	1.090821
C8	H27	1.091698
C9	H30	1.091439
C9	H29	1.091721
C9	H28	1.090914
C10	H31	1.080424
C10	C11	1.412826
C11	C13	1.407866
C11	C15	1.413098
C12	C14	1.358539
C12	H32	1.082895
C13	C14	1.410842
C15	C16	1.365726
C16	C17	1.428613
C16	C18	1.495610
C17	C19	1.493898
C18	H33	1.091897
C18	H34	1.087322
C18	H35	1.090171
C19	H38	1.091637
C19	H37	1.087211
C19	H36	1.091907
C20	C21	1.488971
C21	H41	1.090817
C21	H39	1.085838
C21	H40	1.090159

Solvation input


CPCM Dielectric	-0.03103897Eh
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	-965.03805095	Eh
Nuclear Repulsion	1722.11710882	Eh
Electronic Energy	-2687.15515977	Eh
One Electron Energy	-4735.62007374	Eh
Two Electron Energy	2048.46491397	Eh
Potential Energy	-1925.91104886	Eh
Kinetic Energy	960.87299791	Eh
Virial Ratio	2.00433466
Dispersion correction	-0.019514363	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.40361	7.84461	0.44100
y	-18.10071	15.78138	-2.31932
z	-2.20129	1.08000	-1.12129
μ [Debye]			6.64331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.03805095	Eh
Final Single Point Energy	-965.05756531
CPCM Dielectric	-0.03103897	Eh
Nuclear Repulsion	1722.11710882	Eh
Dispersion correction	-0.019514363	Eh

Report data

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