triflumizole_E_CONF323_water

Title:	triflumizole_E_CONF323_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211390
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_CONF323_water
Cl	-5.267946	1.312203	-0.484478
F	-1.015656	-2.878720	0.340574
F	-0.260789	-1.348420	1.650901
F	-2.250409	-2.111784	1.919209
O	2.237378	1.308019	0.834737
N	2.500526	-0.718806	-1.064571
N	0.233780	-0.710097	-1.103524
N	4.650327	-1.042354	-1.440777
C	1.288117	-0.067770	-0.830599
C	1.380003	1.326450	-0.272810
C	2.493623	2.607005	1.337793
C	-1.035306	-0.177534	-0.915444
C	3.520362	2.524980	2.445969
C	-1.877685	-0.703350	0.070850
C	-1.527854	0.813588	-1.759648
C	-3.177843	-0.239457	0.205470
C	2.655476	-2.067378	-1.318711
C	3.792337	3.898432	3.040897
C	3.745604	-0.159007	-1.153524
C	-1.354009	-1.760939	0.993283
C	-2.825071	1.277463	-1.631634
C	-3.642793	0.744767	-0.649822
C	3.979488	-2.240692	-1.538417
H	0.378535	1.676942	-0.001269
H	1.743166	1.999011	-1.063941
H	1.564302	3.057363	1.711443
H	2.862408	3.256613	0.532279
H	3.165378	1.847554	3.226629
H	4.447282	2.101459	2.051170
H	-0.890632	1.218434	-2.534882
H	-3.832415	-0.635762	0.968555
H	1.829166	-2.755353	-1.300583
H	2.892796	4.325617	3.487036
H	4.551219	3.844435	3.820930
H	4.150047	4.598510	2.283957
H	3.931012	0.893739	-1.023269
H	-3.187148	2.050290	-2.295340
H	4.493560	-3.161971	-1.759738

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	1.729290
F2	C20	1.337889
F3	C20	1.340807
F4	C20	1.335651
O5	C11	1.416366
O5	C10	1.400747
N6	C9	1.395896
N6	C17	1.381030
N6	C19	1.368030
N7	C12	1.389092
N7	C9	1.264397
N8	C23	1.376798
N8	C19	1.296665
C9	C10	1.504467
C10	H25	1.100052
C10	H24	1.095225
C11	C13	1.512936
C11	H27	1.098565
C11	H26	1.098214
C12	C14	1.399593
C12	C15	1.391979
C13	C18	1.521276
C13	H29	1.092894
C13	H28	1.092863
C14	C20	1.497870
C14	C16	1.386986
C15	C21	1.383597
C15	H30	1.082100
C16	C22	1.384341
C16	H31	1.080658
C17	C23	1.353261
C17	H32	1.075373
C18	H35	1.091340
C18	H33	1.091192
C18	H34	1.089619
C19	H36	1.076855
C21	C22	1.384337
C21	H37	1.081142
C23	H38	1.077965

Solvation input


CPCM Dielectric	-0.02988934Eh
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	-1579.96908855	Eh
Nuclear Repulsion	2119.43990032	Eh
Electronic Energy	-3699.40898888	Eh
One Electron Energy	-6380.92608906	Eh
Two Electron Energy	2681.51710019	Eh
Potential Energy	-3154.89243108	Eh
Kinetic Energy	1574.92334252	Eh
Virial Ratio	2.00320380
Dispersion correction	-0.017571640	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.69162	-37.44542	-0.75380
y	26.74934	-24.24402	2.50532
z	4.49567	-4.91363	-0.41796
μ [Debye]			6.73435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96908855	Eh
Final Single Point Energy	-1579.9866602
CPCM Dielectric	-0.02988934	Eh
Nuclear Repulsion	2119.43990032	Eh
Dispersion correction	-0.017571640	Eh

Report data

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