triflumizole_E_CONF87_water

Title:	triflumizole_E_CONF87_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211334
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_CONF87_water
Cl	-4.963231	1.699274	0.283193
F	-1.129723	-2.938253	0.685146
F	-2.661166	-2.774973	-0.809220
F	-0.638954	-2.233919	-1.286333
O	2.275671	1.311838	-1.564844
N	2.654694	-0.906632	0.280274
N	0.476680	-0.522740	0.801814
N	4.208969	-1.902841	1.490825
C	1.407084	-0.366668	-0.040866
C	1.303425	0.322180	-1.385145
C	2.085675	2.458893	-0.753374
C	-0.795222	0.011004	0.615850
C	3.152618	3.478772	-1.086044
C	-1.841406	-0.769894	0.111133
C	-1.069717	1.312983	1.025467
C	-3.123090	-0.246978	0.009014
C	3.767290	-1.032719	-0.531809
C	2.994637	4.736471	-0.245745
C	2.993445	-1.453243	1.488601
C	-1.571867	-2.177703	-0.321842
C	-2.344265	1.839089	0.922342
C	-3.364464	1.053434	0.413251
C	4.701048	-1.646731	0.231336
H	0.292520	0.725872	-1.501863
H	1.442020	-0.422873	-2.172760
H	2.145652	2.198209	0.312687
H	1.087061	2.881459	-0.927561
H	4.139012	3.040759	-0.914756
H	3.094241	3.732411	-2.147345
H	-0.274743	1.920495	1.436703
H	-3.934590	-0.842464	-0.384006
H	3.804339	-0.697815	-1.551920
H	3.766821	5.465982	-0.488138
H	2.028155	5.213359	-0.416381
H	3.072701	4.518202	0.820509
H	2.306543	-1.483833	2.317235
H	-2.533148	2.855051	1.239987
H	5.703445	-1.920784	-0.054306

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	1.729185
F2	C20	1.337143
F3	C20	1.334482
F4	C20	1.343030
O5	C11	1.417857
O5	C10	1.398920
N6	C9	1.396862
N6	C17	1.383202
N6	C19	1.368791
N7	C12	1.391833
N7	C9	1.264958
N8	C23	1.376244
N8	C19	1.296010
C9	C10	1.514048
C10	H24	1.094769
C10	H25	1.093000
C11	C13	1.513007
C11	H26	1.099108
C11	H27	1.098241
C12	C14	1.399658
C12	C15	1.392222
C13	C18	1.520811
C13	H28	1.092780
C13	H29	1.092749
C14	C20	1.497346
C14	C16	1.388014
C15	C21	1.382713
C15	H30	1.081744
C16	C22	1.383019
C16	H31	1.080556
C17	C23	1.353257
C17	H32	1.074318
C18	H35	1.091161
C18	H34	1.091158
C18	H33	1.089591
C19	H36	1.076756
C21	C22	1.384642
C21	H37	1.081089
C23	H38	1.077727

Solvation input


CPCM Dielectric	-0.02648497Eh
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	-1579.96890604	Eh
Nuclear Repulsion	2142.83767730	Eh
Electronic Energy	-3722.80658334	Eh
One Electron Energy	-6427.07130379	Eh
Two Electron Energy	2704.26472045	Eh
Potential Energy	-3154.88898146	Eh
Kinetic Energy	1574.92007542	Eh
Virial Ratio	2.00320577
Dispersion correction	-0.019115280	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.21723	-35.68261	-0.46538
y	30.54977	-28.24552	2.30425
z	-3.10196	2.08121	-1.02075
μ [Debye]			6.51418

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96890604	Eh
Final Single Point Energy	-1579.98802132
CPCM Dielectric	-0.02648497	Eh
Nuclear Repulsion	2142.8376773	Eh
Dispersion correction	-0.019115280	Eh

Report data

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