tebufloquin_CONF8_gas

Title:	tebufloquin_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400744
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_gas
F	-1.325840	3.408483	0.418389
O	1.597575	-1.684652	-0.581018
O	2.352599	-2.051900	1.502654
N	1.147142	2.381046	0.057382
C	-3.486561	-0.953685	-0.079512
C	-2.244709	-0.066476	-0.030837
C	-3.579010	-1.613912	-1.461454
C	-4.775237	-0.167536	0.162017
C	-3.377797	-2.035551	1.002456
C	-0.997842	-0.619992	-0.207067
C	0.164806	0.172061	-0.178514
C	-2.335040	1.324787	0.185403
C	0.077132	1.565290	0.026080
C	-1.213260	2.100115	0.211764
C	1.473557	-0.335577	-0.352515
C	2.567042	0.481514	-0.344274
C	2.333737	1.874109	-0.121027
C	3.958807	-0.036554	-0.535851
C	3.490022	2.826354	-0.077250
C	2.048702	-2.472426	0.430133
C	2.111336	-3.901208	-0.020628
H	-3.646372	-0.864955	-2.251536
H	-2.711556	-2.239195	-1.674543
H	-4.465259	-2.248691	-1.523793
H	-4.786765	0.312683	1.141911
H	-4.939214	0.600175	-0.596123
H	-5.630418	-0.843574	0.124573
H	-4.260319	-2.678362	0.990770
H	-2.506183	-2.673970	0.857060
H	-3.298199	-1.591779	1.995583
H	-0.899471	-1.682872	-0.381320
H	-3.290500	1.807267	0.333814
H	4.561866	0.653931	-1.123605
H	4.460841	-0.172108	0.424287
H	3.974269	-0.993707	-1.053604
H	3.132298	3.819402	0.180804
H	4.236483	2.521315	0.658323
H	3.998560	2.886601	-1.042095
H	2.825040	-4.008259	-0.837721
H	1.144575	-4.234336	-0.395940
H	2.417715	-4.538316	0.802773

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	1.329359
O2	C15	1.373899
O2	C20	1.358871
O3	C20	1.191426
N4	C13	1.345867
N4	C17	1.302621
C5	C9	1.533923
C5	C7	1.534344
C5	C6	1.526992
C5	C8	1.528742
C6	C12	1.410862
C6	C10	1.375541
C7	H23	1.090350
C7	H22	1.090735
C7	H24	1.091910
C8	H27	1.090763
C8	H26	1.091350
C8	H25	1.091300
C9	H30	1.090674
C9	H28	1.091873
C9	H29	1.090151
C10	H31	1.081552
C10	C11	1.407094
C11	C13	1.410898
C11	C15	1.414497
C12	H32	1.080609
C12	C14	1.363898
C13	C14	1.409123
C15	C16	1.365070
C16	C18	1.497366
C16	C17	1.429542
C17	C19	1.498560
C18	H33	1.088992
C18	H35	1.088324
C18	H34	1.091915
C19	H37	1.091476
C19	H36	1.086601
C19	H38	1.092322
C20	C21	1.499509
C21	H41	1.085248
C21	H39	1.090172
C21	H40	1.089248

Total SCF energy

	Value	Units
Total Energy	-965.02418750	Eh
Nuclear Repulsion	1719.36342670	Eh
Electronic Energy	-2684.38761421	Eh
One Electron Energy	-4729.36567450	Eh
Two Electron Energy	2044.97806030	Eh
Potential Energy	-1925.93263068	Eh
Kinetic Energy	960.90844317	Eh
Virial Ratio	2.00428318
Dispersion correction	-0.019458964	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.72072	7.89801	0.17729
y	-18.35094	16.83422	-1.51672
z	-3.74523	2.95951	-0.78573
μ [Debye]			4.36512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.0241875	Eh
Final Single Point Energy	-965.04364647
Nuclear Repulsion	1719.3634267	Eh
Dispersion correction	-0.019458964	Eh

Report data

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