triflumizole_E_CONF271_octanol

Title:	triflumizole_E_CONF271_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211575
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF271_octanol
Cl	-5.096866	1.290112	0.784449
F	-2.014652	-1.009719	-2.648273
F	-0.043701	-0.448745	-2.003262
F	-0.839635	-2.378210	-1.483379
O	2.330647	1.110601	-0.626128
N	2.530420	-1.280350	0.829932
N	0.267067	-1.161425	0.862938
N	4.661437	-1.787094	1.080153
C	1.354382	-0.533432	0.741928
C	1.518170	0.945783	0.502163
C	2.202656	2.365417	-1.268194
C	-0.973177	-0.536147	0.811769
C	2.748350	3.538876	-0.472520
C	-1.731027	-0.509222	-0.365031
C	-1.522846	-0.002760	1.974880
C	-2.999231	0.055852	-0.369529
C	2.605336	-2.658262	0.856765
C	2.705824	4.816217	-1.299528
C	3.810987	-0.816048	0.971054
C	-1.160567	-1.087771	-1.624020
C	-2.786401	0.559061	1.974139
C	-3.517407	0.587507	0.798125
C	3.921209	-2.942990	1.005347
H	1.941343	1.409356	1.403699
H	0.527710	1.391543	0.359987
H	1.151512	2.549350	-1.531203
H	2.755560	2.266278	-2.205224
H	2.169400	3.684122	0.444624
H	3.777406	3.325830	-0.169063
H	-0.953962	-0.038495	2.894529
H	-3.587441	0.088237	-1.275766
H	1.736110	-3.284479	0.761029
H	3.315164	4.727539	-2.201731
H	1.687536	5.059114	-1.611888
H	3.083861	5.666345	-0.730794
H	4.055897	0.232952	0.992201
H	-3.190898	0.970483	2.888995
H	4.381613	-3.917047	1.059712

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.728737
F2	C20	1.335907
F3	C20	1.341480
F4	C20	1.337165
O5	C11	1.415342
O5	C10	1.400116
N6	C9	1.395957
N6	C17	1.380208
N6	C19	1.369432
N7	C12	1.389891
N7	C9	1.261457
N8	C23	1.374638
N8	C19	1.295414
C9	C10	1.507445
C10	H24	1.098518
C10	H25	1.095412
C11	C13	1.519172
C11	H26	1.099049
C11	H27	1.092500
C12	C14	1.399971
C12	C15	1.392647
C13	C18	1.522285
C13	H28	1.094273
C13	H29	1.093815
C14	C20	1.498398
C14	C16	1.388406
C15	C21	1.382828
C15	H30	1.081971
C16	C22	1.383683
C16	H31	1.080882
C17	C23	1.354499
C17	H32	1.075577
C18	H34	1.092464
C18	H33	1.092305
C18	H35	1.090453
C19	H36	1.077418
C21	C22	1.384987
C21	H37	1.081595
C23	H38	1.078756

Solvation input


CPCM Dielectric	-0.02458462Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1579.97733764	Eh
Nuclear Repulsion	2144.39542300	Eh
Electronic Energy	-3724.37276065	Eh
One Electron Energy	-6430.69640199	Eh
Two Electron Energy	2706.32364134	Eh
Potential Energy	-3154.88916609	Eh
Kinetic Energy	1574.91182845	Eh
Virial Ratio	2.00321638
Dispersion correction	-0.018370878	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.94661	-31.83551	-0.88890
y	24.42284	-22.36665	2.05619
z	5.87875	-4.95811	0.92064
μ [Debye]			6.15601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97733764	Eh
Final Single Point Energy	-1579.99570852
CPCM Dielectric	-0.02458462	Eh
Nuclear Repulsion	2144.395423	Eh
Dispersion correction	-0.018370878	Eh

Report data

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