triflumizole_E_CONF118_water

Title:	triflumizole_E_CONF118_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211487
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_CONF118_water
Cl	-4.371321	2.125907	0.678105
F	-0.269942	-1.580932	-1.773661
F	-0.865782	-2.736799	-0.064948
F	-2.337285	-2.070216	-1.478597
O	1.037957	1.131363	-1.393259
N	2.928526	-1.400005	0.471738
N	0.835234	-0.635513	0.883875
N	4.105986	-2.895469	1.589124
C	1.845500	-0.576793	0.132620
C	2.072442	0.246889	-1.115555
C	1.221711	2.426423	-0.844601
C	-0.363820	0.043934	0.744804
C	0.036969	3.291550	-1.210465
C	-1.413038	-0.450390	-0.041874
C	-0.606790	1.156244	1.550077
C	-2.641604	0.196377	-0.062249
C	4.121498	-1.553972	-0.209520
C	0.135819	4.659491	-0.554112
C	2.986277	-2.242319	1.547367
C	-1.224020	-1.703614	-0.838263
C	-1.827130	1.804122	1.529662
C	-2.837835	1.323748	0.713738
C	4.822863	-2.474009	0.493819
H	2.184333	-0.441960	-1.958493
H	3.032626	0.767255	-1.011444
H	2.148638	2.867158	-1.234058
H	1.330121	2.376749	0.246177
H	-0.015119	3.400058	-2.296725
H	-0.885133	2.798445	-0.894077
H	0.175299	1.516520	2.204440
H	-3.451196	-0.174315	-0.674891
H	4.367516	-1.019614	-1.109977
H	1.044924	5.184107	-0.852988
H	-0.710530	5.288535	-0.828677
H	0.144306	4.576998	0.534341
H	2.180392	-2.323463	2.256699
H	-1.983882	2.673685	2.152989
H	5.805442	-2.858306	0.273539

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	1.730985
F2	C20	1.341747
F3	C20	1.339336
F4	C20	1.335584
O5	C11	1.418440
O5	C10	1.389091
N6	C9	1.402007
N6	C17	1.382389
N6	C19	1.367408
N7	C12	1.385178
N7	C9	1.260345
N8	C23	1.375222
N8	C19	1.296957
C9	C10	1.512579
C10	H25	1.097075
C10	H24	1.094339
C11	C13	1.511924
C11	H26	1.097779
C11	H27	1.097277
C12	C14	1.401455
C12	C15	1.394537
C13	C18	1.520471
C13	H28	1.092908
C13	H29	1.092486
C14	C20	1.496841
C14	C16	1.388559
C15	C21	1.381808
C15	H30	1.081505
C16	C22	1.382616
C16	H31	1.080825
C17	C23	1.353908
C17	H32	1.075586
C18	H35	1.091608
C18	H33	1.091339
C18	H34	1.089674
C19	H36	1.076655
C21	C22	1.384924
C21	H37	1.081318
C23	H38	1.077807

Solvation input


CPCM Dielectric	-0.03049725Eh
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	-1579.96695792	Eh
Nuclear Repulsion	2206.48144761	Eh
Electronic Energy	-3786.44840552	Eh
One Electron Energy	-6555.03656005	Eh
Two Electron Energy	2768.58815452	Eh
Potential Energy	-3154.88246757	Eh
Kinetic Energy	1574.91550965	Eh
Virial Ratio	2.00320744
Dispersion correction	-0.021092725	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.63684	-22.49452	1.14232
y	26.11440	-23.61961	2.49479
z	-0.80224	0.05579	-0.74644
μ [Debye]			7.22784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96695792	Eh
Final Single Point Energy	-1579.98805064
CPCM Dielectric	-0.03049725	Eh
Nuclear Repulsion	2206.48144761	Eh
Dispersion correction	-0.021092725	Eh

Report data

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