triflumizole_E_CONF146_water

Title:	triflumizole_E_CONF146_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211477
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_CONF146_water
Cl	-4.634228	1.730721	0.926789
F	-2.103198	-1.363033	-2.318620
F	-0.016124	-0.981113	-2.001725
F	-0.979163	-2.608669	-0.981106
O	1.163936	1.929734	0.581707
N	2.849747	-1.330393	0.690317
N	0.624865	-0.923651	0.765428
N	3.897454	-3.272628	0.654077
C	1.779657	-0.422641	0.696039
C	2.217120	1.024764	0.616198
C	0.703611	2.285048	-0.713938
C	-0.581433	-0.246294	0.797772
C	1.481960	3.448130	-1.301340
C	-1.500815	-0.438907	-0.240161
C	-0.968632	0.514506	1.899778
C	-2.746040	0.177510	-0.204134
C	4.202624	-1.050366	0.720337
C	0.936715	3.842274	-2.665481
C	2.737209	-2.692258	0.649720
C	-1.149375	-1.342403	-1.382384
C	-2.209407	1.116693	1.946604
C	-3.086258	0.957836	0.883685
C	4.821085	-2.255066	0.700012
H	2.887802	1.130716	-0.245773
H	2.818851	1.234802	1.506326
H	-0.348517	2.558025	-0.600510
H	0.740059	1.426695	-1.393785
H	1.426160	4.298615	-0.617556
H	2.539488	3.183311	-1.392043
H	-0.286134	0.634985	2.729696
H	-3.452871	0.048904	-1.011525
H	4.604789	-0.053431	0.761051
H	-0.113702	4.132621	-2.606261
H	1.487502	4.686916	-3.078590
H	1.012087	3.020742	-3.379852
H	1.781469	-3.186592	0.606681
H	-2.485597	1.712080	2.805910
H	5.881380	-2.447800	0.716136

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	1.730728
F2	C20	1.336691
F3	C20	1.341034
F4	C20	1.339188
O5	C11	1.420156
O5	C10	1.389013
N6	C9	1.403260
N6	C17	1.381880
N6	C19	1.367110
N7	C12	1.383840
N7	C9	1.260702
N8	C23	1.375004
N8	C19	1.297311
C9	C10	1.514176
C10	H24	1.097285
C10	H25	1.094771
C11	C13	1.517771
C11	H27	1.095578
C11	H26	1.092866
C12	C14	1.399881
C12	C15	1.393972
C13	C18	1.521027
C13	H29	1.093948
C13	H28	1.092703
C14	C20	1.498162
C14	C16	1.389911
C15	C21	1.379980
C15	H30	1.081241
C16	C22	1.381306
C16	H31	1.080754
C17	C23	1.354330
C17	H32	1.075767
C18	H33	1.091414
C18	H35	1.091294
C18	H34	1.089700
C19	H36	1.076874
C21	C22	1.387047
C21	H37	1.081283
C23	H38	1.077790

Solvation input


CPCM Dielectric	-0.02950344Eh
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	-1579.96433690	Eh
Nuclear Repulsion	2181.57872185	Eh
Electronic Energy	-3761.54305876	Eh
One Electron Energy	-6505.09099502	Eh
Two Electron Energy	2743.54793627	Eh
Potential Energy	-3154.88355719	Eh
Kinetic Energy	1574.91922029	Eh
Virial Ratio	2.00320341
Dispersion correction	-0.019876127	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.58225	-25.52504	1.05721
y	23.19267	-20.51557	2.67710
z	-1.03493	1.35969	0.32476
μ [Debye]			7.36246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.9643369	Eh
Final Single Point Energy	-1579.98421303
CPCM Dielectric	-0.02950344	Eh
Nuclear Repulsion	2181.57872185	Eh
Dispersion correction	-0.019876127	Eh

Report data

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