triflumizole_E_CONF98_water

Title:	triflumizole_E_CONF98_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211332
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_CONF98_water
Cl	-4.979100	1.674705	0.286322
F	-1.097061	-2.942354	0.661825
F	-2.647452	-2.783863	-0.813373
F	-0.637989	-2.211254	-1.307181
O	2.257343	1.318692	-1.564321
N	2.649089	-0.900382	0.291892
N	0.471999	-0.517437	0.818178
N	4.187227	-1.949468	1.479259
C	1.400786	-0.358160	-0.025927
C	1.288971	0.328626	-1.371067
C	2.076420	2.471727	-0.759423
C	-0.803323	0.007375	0.631727
C	3.152903	3.478084	-1.101915
C	-1.842306	-0.776457	0.116449
C	-1.087648	1.304961	1.048855
C	-3.126427	-0.259585	0.010145
C	3.777331	-0.980463	-0.505025
C	3.014098	4.744841	-0.272199
C	2.968523	-1.508381	1.476040
C	-1.560696	-2.177347	-0.331683
C	-2.364827	1.824636	0.942153
C	-3.377917	1.036609	0.422090
C	4.700088	-1.628978	0.242788
H	0.276429	0.730084	-1.482033
H	1.424948	-0.420035	-2.155761
H	2.135038	2.217240	0.308160
H	1.081188	2.900855	-0.935515
H	4.134643	3.029617	-0.930336
H	3.095018	3.723956	-2.165183
H	-0.298141	1.914556	1.467480
H	-3.932142	-0.856183	-0.393231
H	3.833063	-0.589519	-1.504126
H	2.054650	5.234898	-0.445680
H	3.090339	4.534915	0.795914
H	3.797053	5.460423	-0.522010
H	2.265854	-1.586668	2.288142
H	-2.560766	2.837833	1.264492
H	5.710024	-1.880831	-0.036945

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	1.728984
F2	C20	1.336881
F3	C20	1.334513
F4	C20	1.343181
O5	C11	1.417774
O5	C10	1.398328
N6	C9	1.397596
N6	C17	1.383626
N6	C19	1.368907
N7	C12	1.391631
N7	C9	1.265120
N8	C23	1.376445
N8	C19	1.296074
C9	C10	1.514457
C10	H24	1.094862
C10	H25	1.093036
C11	C13	1.512901
C11	H26	1.099060
C11	H27	1.098019
C12	C14	1.399782
C12	C15	1.392324
C13	C18	1.520647
C13	H28	1.092875
C13	H29	1.092860
C14	C20	1.497538
C14	C16	1.388317
C15	C21	1.382980
C15	H30	1.081746
C16	C22	1.383136
C16	H31	1.080656
C17	C23	1.353247
C17	H32	1.074312
C18	H33	1.091234
C18	H34	1.091214
C18	H35	1.089716
C19	H36	1.076746
C21	C22	1.384848
C21	H37	1.081140
C23	H38	1.077799

Solvation input


CPCM Dielectric	-0.02609255Eh
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	-1579.96876893	Eh
Nuclear Repulsion	2142.77409201	Eh
Electronic Energy	-3722.74286094	Eh
One Electron Energy	-6426.93340624	Eh
Two Electron Energy	2704.19054530	Eh
Potential Energy	-3154.88357540	Eh
Kinetic Energy	1574.91480646	Eh
Virial Ratio	2.00320904
Dispersion correction	-0.019119084	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.20354	-35.66223	-0.45869
y	30.66951	-28.32573	2.34378
z	-3.08281	2.09316	-0.98965
μ [Debye]			6.57098

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96876893	Eh
Final Single Point Energy	-1579.98788802
CPCM Dielectric	-0.02609255	Eh
Nuclear Repulsion	2142.77409201	Eh
Dispersion correction	-0.019119084	Eh

Report data

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