triflumizole_E_CONF160_water

Title:	triflumizole_E_CONF160_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211465
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_CONF160_water
Cl	-4.885207	1.797836	-0.193917
F	-2.394340	-2.269142	1.765544
F	-1.187235	-2.973062	0.136883
F	-0.323858	-1.710158	1.648391
O	2.377356	1.638097	-0.046566
N	2.574598	-1.129343	-0.834087
N	0.333308	-0.814982	-1.048873
N	4.681197	-1.788488	-0.806546
C	1.407222	-0.450841	-0.489098
C	1.558534	0.651284	0.526467
C	2.890046	2.570357	0.891531
C	-0.874241	-0.170791	-0.793969
C	1.857037	3.554533	1.412752
C	-1.795214	-0.697643	0.118374
C	-1.216440	0.972954	-1.509392
C	-3.028578	-0.088595	0.303248
C	2.688805	-2.121007	-1.789146
C	2.498770	4.557275	2.360298
C	3.817759	-0.978481	-0.279999
C	-1.431081	-1.912960	0.913780
C	-2.444242	1.583442	-1.327973
C	-3.344105	1.045307	-0.423525
C	3.985727	-2.504847	-1.754762
H	1.996438	0.240891	1.446628
H	0.570446	1.035172	0.792791
H	3.684150	3.108197	0.369728
H	3.356453	2.036901	1.731302
H	1.398735	4.077512	0.569596
H	1.054010	3.026882	1.934702
H	-0.513927	1.383843	-2.221704
H	-3.742786	-0.486087	1.010107
H	1.857841	-2.446850	-2.388355
H	1.765701	5.274451	2.728466
H	2.937416	4.061964	3.228169
H	3.291801	5.121517	1.866580
H	4.034567	-0.277266	0.507999
H	-2.690966	2.473506	-1.890062
H	4.464505	-3.259746	-2.357014

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	1.730322
F2	C20	1.334255
F3	C20	1.336730
F4	C20	1.344145
O5	C11	1.418445
O5	C10	1.404506
N6	C9	1.393610
N6	C17	1.381513
N6	C19	1.369388
N7	C12	1.392168
N7	C9	1.264610
N8	C23	1.376939
N8	C19	1.295719
C9	C10	1.506302
C10	H24	1.098580
C10	H25	1.092985
C11	C13	1.519007
C11	H27	1.098784
C11	H26	1.091857
C12	C14	1.399333
C12	C15	1.391791
C13	C18	1.521564
C13	H29	1.093481
C13	H28	1.092913
C14	C20	1.497417
C14	C16	1.387914
C15	C21	1.383151
C15	H30	1.081546
C16	C22	1.383290
C16	H31	1.080621
C17	C23	1.352968
C17	H32	1.075047
C18	H35	1.091341
C18	H34	1.091304
C18	H33	1.089623
C19	H36	1.076870
C21	C22	1.384691
C21	H37	1.081217
C23	H38	1.077872

Solvation input


CPCM Dielectric	-0.02708696Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1579.96855048	Eh
Nuclear Repulsion	2134.44454576	Eh
Electronic Energy	-3714.41309623	Eh
One Electron Energy	-6410.59262191	Eh
Two Electron Energy	2696.17952567	Eh
Potential Energy	-3154.89001504	Eh
Kinetic Energy	1574.92146456	Eh
Virial Ratio	2.00320466
Dispersion correction	-0.018229778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.28032	-32.79571	-0.51539
y	27.73814	-25.77866	1.95948
z	3.61595	-3.00545	0.61050
μ [Debye]			5.37871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96855048	Eh
Final Single Point Energy	-1579.98678026
CPCM Dielectric	-0.02708696	Eh
Nuclear Repulsion	2134.44454576	Eh
Dispersion correction	-0.018229778	Eh

Report data

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