triflumizole_E_CONF187_water

Title:	triflumizole_E_CONF187_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432813
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF187_water
Cl	-4.712160	1.873282	0.371555
F	-0.329160	-1.707786	-1.722913
F	-1.103312	-2.957853	-0.153451
F	-2.407738	-2.247671	-1.702666
O	2.426924	1.649245	-0.200303
N	2.728076	-1.144848	0.558197
N	0.507158	-0.817133	0.935712
N	4.089204	-2.638620	1.446376
C	1.540357	-0.462359	0.297525
C	1.619433	0.632482	-0.732768
C	2.732559	2.672283	-1.135219
C	-0.709855	-0.164656	0.755676
C	1.546417	3.547895	-1.501311
C	-1.688248	-0.677262	-0.103340
C	-0.995188	0.981723	1.491462
C	-2.919535	-0.047391	-0.221281
C	3.971236	-0.933453	-0.009198
C	0.866263	4.179269	-0.296282
C	2.872988	-2.191584	1.428975
C	-1.387790	-1.898141	-0.916768
C	-2.220331	1.613294	1.376477
C	-3.175592	1.092075	0.520315
C	4.784243	-1.859457	0.549393
H	0.609417	0.982877	-0.961402
H	2.032852	0.226528	-1.666300
H	3.169500	2.233322	-2.041491
H	3.506342	3.278355	-0.660410
H	1.927460	4.328456	-2.164715
H	0.818263	2.987181	-2.094250
H	-0.249758	1.377811	2.167771
H	-3.677536	-0.431452	-0.889087
H	4.173154	-0.170611	-0.739232
H	1.578421	4.739605	0.312582
H	0.084087	4.871760	-0.607633
H	0.398006	3.433220	0.347651
H	2.050670	-2.574255	2.009403
H	-2.421245	2.506307	1.951897
H	5.834454	-2.009094	0.359209

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	1.730160
F2	C20	1.344173
F3	C20	1.336626
F4	C20	1.334204
O5	C10	1.403342
O5	C11	1.419185
N6	C19	1.369274
N6	C9	1.394424
N6	C17	1.382777
N7	C12	1.392573
N7	C9	1.265167
N8	C23	1.376500
N8	C19	1.295888
C9	C10	1.505468
C10	H25	1.098725
C10	H24	1.093244
C11	H26	1.097694
C11	C13	1.519096
C11	H27	1.091562
C12	C15	1.391755
C12	C14	1.399259
C13	C18	1.520966
C13	H28	1.092966
C13	H29	1.093702
C14	C16	1.388062
C14	C20	1.497493
C15	C21	1.383141
C15	H30	1.081640
C16	H31	1.080756
C16	C22	1.383442
C17	C23	1.352955
C17	H32	1.075011
C18	H33	1.091724
C18	H34	1.090084
C18	H35	1.091102
C19	H36	1.076820
C21	H37	1.081178
C21	C22	1.384632
C23	H38	1.077731

Solvation input


CPCM Dielectric	-0.02700067Eh
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	-1579.96732412	Eh
Nuclear Repulsion	2164.92252834	Eh
Electronic Energy	-3744.88985246	Eh
One Electron Energy	-6471.53414423	Eh
Two Electron Energy	2726.64429177	Eh
Potential Energy	-3154.89031887	Eh
Kinetic Energy	1574.92299474	Eh
Virial Ratio	2.00320291
Dispersion correction	-0.019724574	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.46535	-28.48206	-0.01671
y	28.05052	-25.40476	2.64576
z	-1.45541	0.04431	-1.41109
μ [Debye]			7.62179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96732412	Eh
Final Single Point Energy	-1579.9870487
CPCM Dielectric	-0.02700067	Eh
Nuclear Repulsion	2164.92252834	Eh
Dispersion correction	-0.019724574	Eh

Report data

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