tebufloquin_CONF4_water

Title:	tebufloquin_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400733
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_water
F	-1.336975	3.357682	0.419603
O	1.766998	-1.619404	-0.676225
O	1.803514	-2.083523	1.510307
N	1.163948	2.420235	0.010358
C	-3.392028	-1.020938	-0.019329
C	-2.139360	-0.155027	-0.027215
C	-4.062106	-0.915729	1.356306
C	-3.078555	-2.490010	-0.291858
C	-4.361990	-0.523989	-1.098211
C	-0.880884	-0.660815	-0.240724
C	0.255237	0.178810	-0.222478
C	-2.276898	1.236583	0.202535
C	0.122817	1.563322	-0.005584
C	-1.186139	2.046245	0.205523
C	1.579397	-0.281261	-0.409908
C	2.649197	0.566316	-0.381435
C	2.370697	1.952159	-0.171847
C	4.061566	0.105217	-0.549736
C	3.503407	2.925404	-0.155727
C	1.854890	-2.469643	0.374620
C	2.008231	-3.876481	-0.087831
H	-4.362963	0.105965	1.592556
H	-4.961152	-1.534486	1.384839
H	-3.394969	-1.260475	2.148390
H	-2.412839	-2.915986	0.460961
H	-4.002829	-3.069140	-0.272715
H	-2.621624	-2.639085	-1.271853
H	-4.670611	0.509247	-0.933691
H	-3.915705	-0.586093	-2.092265
H	-5.265591	-1.136579	-1.100797
H	-0.749729	-1.715756	-0.434069
H	-3.251739	1.674842	0.376598
H	4.650481	0.330669	0.341091
H	4.138645	-0.963263	-0.733526
H	4.542868	0.617745	-1.384097
H	4.232512	2.673401	0.616829
H	4.040992	2.921219	-1.106114
H	3.140611	3.933572	0.028628
H	1.130515	-4.177234	-0.661554
H	2.125001	-4.544764	0.759955
H	2.873814	-3.970931	-0.743751

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	1.337329
O2	C15	1.377224
O2	C20	1.354587
O3	C20	1.200630
N4	C13	1.348521
N4	C17	1.307110
C5	C7	1.533768
C5	C8	1.526666
C5	C6	1.522840
C5	C9	1.533548
C6	C10	1.373015
C6	C12	1.417138
C7	H24	1.091475
C7	H23	1.091768
C7	H22	1.090957
C8	H27	1.091512
C8	H26	1.090890
C8	H25	1.091499
C9	H29	1.091408
C9	H28	1.090821
C9	H30	1.091681
C10	H31	1.080502
C10	C11	1.412825
C11	C13	1.407640
C11	C15	1.414283
C12	H32	1.082905
C12	C14	1.358424
C13	C14	1.411080
C15	C16	1.365163
C16	C17	1.429003
C16	C18	1.495234
C17	C19	1.493485
C18	H34	1.086908
C18	H35	1.091098
C18	H33	1.091431
C19	H36	1.091761
C19	H38	1.087203
C19	H37	1.091902
C20	C21	1.488814
C21	H40	1.085808
C21	H41	1.090131
C21	H39	1.090869

Solvation input


CPCM Dielectric	-0.03152451Eh
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	-965.03797439	Eh
Nuclear Repulsion	1724.57029274	Eh
Electronic Energy	-2689.60826713	Eh
One Electron Energy	-4740.56611516	Eh
Two Electron Energy	2050.95784802	Eh
Potential Energy	-1925.90939595	Eh
Kinetic Energy	960.87142156	Eh
Virial Ratio	2.00433622
Dispersion correction	-0.019553141	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.11384	7.67050	0.55666
y	-17.97021	15.75949	-2.21072
z	-3.22144	1.92979	-1.29165
μ [Debye]			6.66005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.03797439	Eh
Final Single Point Energy	-965.05752753
CPCM Dielectric	-0.03152451	Eh
Nuclear Repulsion	1724.57029274	Eh
Dispersion correction	-0.019553141	Eh

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