tebufloquin_CONF5_gas

Title:	tebufloquin_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400745
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_gas
F	-1.346661	3.385375	0.172174
O	1.681917	-1.699654	-0.496373
O	2.269417	-1.938839	1.658020
N	1.148082	2.382443	-0.083389
C	-3.461964	-0.974811	-0.058338
C	-2.193026	-0.133067	-0.075680
C	-3.169989	-2.465243	-0.226738
C	-4.381063	-0.533158	-1.205128
C	-4.179729	-0.773926	1.282978
C	-0.939764	-0.671578	-0.213554
C	0.209811	0.149028	-0.217445
C	-2.311432	1.271835	0.058803
C	0.095283	1.547231	-0.089912
C	-1.210718	2.069269	0.048345
C	1.527357	-0.342830	-0.343418
C	2.608540	0.492324	-0.353581
C	2.348274	1.887976	-0.208981
C	4.012860	-0.012027	-0.479025
C	3.487953	2.860599	-0.184608
C	2.042840	-2.425712	0.594349
C	2.106043	-3.882495	0.244408
H	-2.679599	-2.681857	-1.177392
H	-2.544028	-2.853701	0.578458
H	-4.104599	-3.027292	-0.208938
H	-4.676098	0.513073	-1.119655
H	-3.892730	-0.659612	-2.172303
H	-5.296046	-1.128677	-1.210600
H	-4.466711	0.265336	1.446276
H	-5.091881	-1.372696	1.320405
H	-3.544657	-1.075075	2.117123
H	-0.814350	-1.737599	-0.328864
H	-3.282049	1.737463	0.170900
H	4.503712	-0.043654	0.496308
H	4.055639	-1.013630	-0.901986
H	4.610748	0.633491	-1.121587
H	4.024783	2.876731	-1.135765
H	3.108850	3.860321	0.009218
H	4.216570	2.607174	0.587717
H	2.393294	-4.463159	1.115686
H	2.827602	-4.053517	-0.555003
H	1.139219	-4.232787	-0.118093

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	1.328890
O2	C15	1.374138
O2	C20	1.359081
O3	C20	1.191545
N4	C13	1.343878
N4	C17	1.304121
C5	C9	1.534493
C5	C7	1.528069
C5	C6	1.522839
C5	C8	1.534577
C6	C10	1.371010
C6	C12	1.416282
C7	H22	1.091397
C7	H24	1.090739
C7	H23	1.091360
C8	H26	1.090820
C8	H25	1.090390
C8	H27	1.091726
C9	H30	1.090782
C9	H29	1.091764
C9	H28	1.090454
C10	H31	1.079549
C10	C11	1.412421
C11	C13	1.408671
C11	C15	1.411992
C12	C14	1.359258
C12	H32	1.082346
C13	C14	1.413251
C15	C16	1.366215
C16	C18	1.497405
C16	C17	1.427057
C17	C19	1.498485
C18	H35	1.089518
C18	H34	1.088088
C18	H33	1.092342
C19	H38	1.091601
C19	H37	1.086615
C19	H36	1.092312
C20	C21	1.499557
C21	H39	1.085730
C21	H40	1.090392
C21	H41	1.090349

Total SCF energy

	Value	Units
Total Energy	-965.02569579	Eh
Nuclear Repulsion	1720.26503335	Eh
Electronic Energy	-2685.29072914	Eh
One Electron Energy	-4731.17278262	Eh
Two Electron Energy	2045.88205348	Eh
Potential Energy	-1925.93567506	Eh
Kinetic Energy	960.90997927	Eh
Virial Ratio	2.00428314
Dispersion correction	-0.019498329	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.80843	8.01708	0.20865
y	-18.06179	16.51519	-1.54660
z	-2.29569	1.62057	-0.67513
μ [Debye]			4.32204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.02569579	Eh
Final Single Point Energy	-965.04519412
Nuclear Repulsion	1720.26503335	Eh
Dispersion correction	-0.019498329	Eh

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