triflumizole_E_CONF25_octanol

Title:	triflumizole_E_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211579
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_CONF25_octanol
Cl	-5.335716	1.284096	-0.478925
F	-2.264998	-2.148480	1.799284
F	-0.761829	-2.628330	0.344817
F	-0.367661	-1.145224	1.853298
O	2.320010	2.086384	0.648956
N	2.564663	-0.145985	-1.115667
N	0.313556	-0.340565	-0.946013
N	4.669686	-0.299036	-1.751527
C	1.320498	0.409667	-0.806347
C	1.337671	1.842540	-0.312068
C	2.035523	1.617242	1.961330
C	-0.993395	0.092427	-0.781102
C	2.641962	0.263171	2.287365
C	-1.847427	-0.544440	0.129492
C	-1.522502	1.084123	-1.606208
C	-3.178645	-0.166572	0.226575
C	2.832693	-1.490770	-1.262166
C	4.158987	0.227284	2.197593
C	3.719317	0.520250	-1.425550
C	-1.312018	-1.618533	1.026695
C	-2.851787	1.455268	-1.521090
C	-3.672097	0.828972	-0.599197
C	4.131244	-1.558420	-1.643840
H	0.338963	2.094273	0.061693
H	1.531264	2.509498	-1.157443
H	0.952091	1.597825	2.129652
H	2.446721	2.365860	2.644042
H	2.333270	0.028382	3.310213
H	2.211788	-0.523041	1.663797
H	-0.888603	1.556796	-2.345375
H	-3.839077	-0.642348	0.937626
H	2.091903	-2.247671	-1.073452
H	4.613935	0.964304	2.862917
H	4.540824	-0.753011	2.485460
H	4.517740	0.429292	1.188469
H	3.800218	1.594478	-1.411445
H	-3.236629	2.226827	-2.173791
H	4.712948	-2.443970	-1.846623

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	1.728939
F2	C20	1.336379
F3	C20	1.336920
F4	C20	1.341307
O5	C11	1.422446
O5	C10	1.395714
N6	C9	1.397274
N6	C17	1.379039
N6	C19	1.368621
N7	C12	1.386650
N7	C9	1.263442
N8	C23	1.373887
N8	C19	1.296415
C9	C10	1.515827
C10	H24	1.095666
C10	H25	1.094061
C11	C13	1.519071
C11	H26	1.096601
C11	H27	1.093439
C12	C14	1.401482
C12	C15	1.394351
C13	C18	1.520103
C13	H28	1.093908
C13	H29	1.091795
C14	C20	1.498436
C14	C16	1.387210
C15	C21	1.382748
C15	H30	1.082412
C16	C22	1.384378
C16	H31	1.080799
C17	C23	1.355170
C17	H32	1.075770
C18	H33	1.092169
C18	H34	1.090709
C18	H35	1.089882
C19	H36	1.077362
C21	C22	1.383850
C21	H37	1.081400
C23	H38	1.078749

Solvation input


CPCM Dielectric	-0.02387616Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1579.97514450	Eh
Nuclear Repulsion	2185.40306123	Eh
Electronic Energy	-3765.37820572	Eh
One Electron Energy	-6512.50868060	Eh
Two Electron Energy	2747.13047488	Eh
Potential Energy	-3154.89039379	Eh
Kinetic Energy	1574.91524929	Eh
Virial Ratio	2.00321280
Dispersion correction	-0.021402352	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.97561	-36.14898	-1.17337
y	12.01178	-10.64604	1.36575
z	3.81995	-3.68495	0.13499
μ [Debye]			4.58953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.9751445	Eh
Final Single Point Energy	-1579.99654685
CPCM Dielectric	-0.02387616	Eh
Nuclear Repulsion	2185.40306123	Eh
Dispersion correction	-0.021402352	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License