triflumizole_E_CONF354_water

Title:	triflumizole_E_CONF354_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211386
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_CONF354_water
Cl	-4.919972	1.656057	-0.415031
F	-1.829797	-1.442210	2.307613
F	-0.787250	-2.582332	0.817320
F	0.146364	-0.858678	1.701281
O	2.480089	1.011794	0.637736
N	2.601575	-1.073803	-1.234269
N	0.337711	-0.890578	-1.227426
N	3.853612	-2.847508	-1.626810
C	1.446459	-0.326205	-0.999716
C	1.655793	1.074418	-0.494729
C	2.560941	2.239441	1.343753
C	-0.874794	-0.246608	-0.998674
C	1.373851	2.484736	2.260213
C	-1.601385	-0.468386	0.176798
C	-1.425443	0.567151	-1.984437
C	-2.845366	0.121333	0.355128
C	3.899629	-0.618272	-1.359080
C	1.538199	3.791607	3.021260
C	2.645956	-2.429693	-1.407910
C	-1.022240	-1.338341	1.249577
C	-2.664960	1.155723	-1.811458
C	-3.367526	0.927695	-0.640312
C	4.644514	-1.721331	-1.606845
H	0.680933	1.519418	-0.277382
H	2.102609	1.681822	-1.294897
H	2.682042	3.076040	0.643315
H	3.476502	2.184838	1.936726
H	0.443762	2.515546	1.686059
H	1.284505	1.652231	2.961808
H	-0.876786	0.734622	-2.901372
H	-3.410287	-0.038703	1.262413
H	4.176755	0.417868	-1.283357
H	2.449938	3.791910	3.621301
H	1.589394	4.645302	2.343427
H	0.700770	3.960457	3.697729
H	1.763572	-3.044104	-1.342831
H	-3.073202	1.787062	-2.588368
H	5.708450	-1.770576	-1.771741

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	1.729552
F2	C20	1.335057
F3	C20	1.337752
F4	C20	1.341547
O5	C11	1.418490
O5	C10	1.402092
N6	C9	1.395783
N6	C17	1.381315
N6	C19	1.367684
N7	C12	1.391831
N7	C9	1.264789
N8	C23	1.376299
N8	C19	1.296503
C9	C10	1.503522
C10	H25	1.099479
C10	H24	1.093443
C11	C13	1.519622
C11	H26	1.097805
C11	H27	1.092177
C12	C14	1.399591
C12	C15	1.391814
C13	C18	1.521221
C13	H28	1.093466
C13	H29	1.092375
C14	C20	1.497693
C14	C16	1.388185
C15	C21	1.383019
C15	H30	1.081592
C16	C22	1.383391
C16	H31	1.080700
C17	C23	1.353876
C17	H32	1.075230
C18	H33	1.091475
C18	H34	1.091272
C18	H35	1.089683
C19	H36	1.077190
C21	C22	1.384622
C21	H37	1.081129
C23	H38	1.077764

Solvation input


CPCM Dielectric	-0.02991749Eh
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	-1579.96619289	Eh
Nuclear Repulsion	2166.39063379	Eh
Electronic Energy	-3746.35682668	Eh
One Electron Energy	-6474.83010645	Eh
Two Electron Energy	2728.47327977	Eh
Potential Energy	-3154.89047293	Eh
Kinetic Energy	1574.92428004	Eh
Virial Ratio	2.00320137
Dispersion correction	-0.018949494	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.30515	-27.55324	-0.24809
y	23.95634	-20.60064	3.35570
z	2.29748	-2.81019	-0.51272
μ [Debye]			8.65152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96619289	Eh
Final Single Point Energy	-1579.98514239
CPCM Dielectric	-0.02991749	Eh
Nuclear Repulsion	2166.39063379	Eh
Dispersion correction	-0.018949494	Eh

Report data

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