triflumizole_E_CONF209_water

Title:	triflumizole_E_CONF209_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211435
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_CONF209_water
Cl	-4.664796	1.774542	0.793518
F	-0.015113	-0.985619	-2.000005
F	-1.017171	-2.629074	-1.043063
F	-2.092803	-1.354355	-2.392675
O	1.083796	1.792306	0.224330
N	2.760673	-1.434888	0.719525
N	0.542081	-0.989092	0.799868
N	4.815305	-2.244419	0.724479
C	1.698737	-0.525226	0.614864
C	2.133829	0.891894	0.307032
C	0.627210	2.160939	-1.070144
C	-0.646439	-0.278830	0.771900
C	0.706741	3.663111	-1.245523
C	-1.547106	-0.464940	-0.282912
C	-1.035885	0.515626	1.849189
C	-2.784010	0.170029	-0.276957
C	2.652248	-2.780831	1.006471
C	2.124405	4.207933	-1.174422
C	4.094669	-1.178586	0.559541
C	-1.170260	-1.355531	-1.425705
C	-2.263846	1.144504	1.861300
C	-3.129224	0.975131	0.790283
C	3.921115	-3.252268	1.002987
H	2.736236	0.875469	-0.609120
H	2.801535	1.209421	1.115045
H	-0.408090	1.827278	-1.184817
H	1.218586	1.661730	-1.845616
H	0.264570	3.899498	-2.216561
H	0.075991	4.151315	-0.497721
H	-0.360862	0.645610	2.684028
H	-3.476622	0.042874	-1.096862
H	1.705700	-3.260089	1.178931
H	2.139845	5.282738	-1.356334
H	2.575899	4.039852	-0.196057
H	2.767379	3.739832	-1.922268
H	4.484369	-0.200995	0.328343
H	-2.539982	1.767472	2.700900
H	4.246047	-4.263431	1.186722

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	1.731199
F2	C20	1.342021
F3	C20	1.338567
F4	C20	1.336457
O5	C11	1.421275
O5	C10	1.385695
N6	C9	1.402194
N6	C17	1.380455
N6	C19	1.367783
N7	C12	1.384859
N7	C9	1.259862
N8	C23	1.375828
N8	C19	1.297120
C9	C10	1.514033
C10	H24	1.096585
C10	H25	1.095235
C11	C13	1.514465
C11	H27	1.095578
C11	H26	1.093767
C12	C14	1.399452
C12	C15	1.394052
C13	C18	1.520414
C13	H29	1.093342
C13	H28	1.092844
C14	C20	1.497044
C14	C16	1.390379
C15	C21	1.379682
C15	H30	1.081438
C16	C22	1.380711
C16	H31	1.080798
C17	C23	1.353620
C17	H32	1.074888
C18	H35	1.091699
C18	H34	1.090549
C18	H33	1.090200
C19	H36	1.077498
C21	C22	1.387315
C21	H37	1.081327
C23	H38	1.077864

Solvation input


CPCM Dielectric	-0.02844634Eh
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	-1579.96380163	Eh
Nuclear Repulsion	2185.99686016	Eh
Electronic Energy	-3765.96066179	Eh
One Electron Energy	-6513.92259092	Eh
Two Electron Energy	2747.96192914	Eh
Potential Energy	-3154.89504527	Eh
Kinetic Energy	1574.93124365	Eh
Virial Ratio	2.00319541
Dispersion correction	-0.020206304	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.62922	-26.40927	0.21995
y	22.31323	-20.58637	1.72686
z	2.43111	-2.27532	0.15579
μ [Debye]			4.44248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96380163	Eh
Final Single Point Energy	-1579.98400793
CPCM Dielectric	-0.02844634	Eh
Nuclear Repulsion	2185.99686016	Eh
Dispersion correction	-0.020206304	Eh

Report data

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