triflumizole_E_CONF70_water

Title:	triflumizole_E_CONF70_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432757
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF70_water
Cl	-5.024761	1.652262	-0.135749
F	-1.159833	-2.967105	-0.446064
F	-0.532017	-2.094623	1.416292
F	-2.575497	-2.695414	1.143350
O	2.363637	1.473563	1.159437
N	2.604836	-0.887143	-0.519840
N	0.390109	-0.560306	-0.892644
N	4.708427	-1.551585	-0.432559
C	1.383910	-0.324801	-0.146386
C	1.377814	0.483386	1.135096
C	2.126013	2.545977	0.262871
C	-0.869533	-0.022178	-0.650166
C	3.212442	3.584214	0.436390
C	-1.861565	-0.765851	-0.000385
C	-1.194172	1.238560	-1.144106
C	-3.139020	-0.246876	0.158786
C	2.853952	-1.563677	-1.698741
C	3.252927	4.203101	1.825761
C	3.770958	-0.917583	0.199116
C	-1.536866	-2.129708	0.525525
C	-2.465138	1.760092	-0.986861
C	-3.430527	1.011907	-0.334626
C	4.146460	-1.954810	-1.622771
H	1.565862	-0.189775	1.975306
H	0.378846	0.906839	1.281326
H	1.140958	2.988779	0.461849
H	2.118909	2.191614	-0.776630
H	4.180733	3.140572	0.189860
H	3.034254	4.361978	-0.309424
H	-0.441819	1.814718	-1.665943
H	-3.908095	-0.813485	0.664090
H	2.106323	-1.694877	-2.459873
H	3.482075	3.466253	2.595261
H	4.016647	4.979003	1.881752
H	2.297245	4.664542	2.081033
H	3.878017	-0.475961	1.174582
H	-2.694833	2.743037	-1.374080
H	4.709973	-2.507494	-2.356810

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	1.729505
F2	C20	1.336927
F3	C20	1.343286
F4	C20	1.334348
O5	C11	1.417874
O5	C10	1.397458
N6	C19	1.370279
N6	C17	1.381870
N6	C9	1.395119
N7	C12	1.391070
N7	C9	1.264913
N8	C19	1.296079
N8	C23	1.376591
C9	C10	1.515058
C10	H24	1.092914
C10	H25	1.094821
C11	H27	1.098265
C11	C13	1.512737
C11	H26	1.098180
C12	C15	1.392418
C12	C14	1.399783
C13	C18	1.521516
C13	H28	1.093244
C13	H29	1.092203
C14	C16	1.388006
C14	C20	1.497370
C15	H30	1.081807
C15	C21	1.382778
C16	H31	1.080673
C16	C22	1.383100
C17	C23	1.352529
C17	H32	1.074935
C18	H33	1.089763
C18	H35	1.091522
C18	H34	1.090150
C19	H36	1.076116
C21	C22	1.384618
C21	H37	1.081147
C23	H38	1.077877

Solvation input


CPCM Dielectric	-0.02590116Eh
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	-1579.96938598	Eh
Nuclear Repulsion	2144.50929455	Eh
Electronic Energy	-3724.47868053	Eh
One Electron Energy	-6430.48508380	Eh
Two Electron Energy	2706.00640327	Eh
Potential Energy	-3154.89477032	Eh
Kinetic Energy	1574.92538434	Eh
Virial Ratio	2.00320269
Dispersion correction	-0.019247362	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.92052	-35.81319	-0.89268
y	28.92747	-26.88416	2.04331
z	1.18530	-1.41615	-0.23085
μ [Debye]			5.69797

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96938598	Eh
Final Single Point Energy	-1579.98863334
CPCM Dielectric	-0.02590116	Eh
Nuclear Repulsion	2144.50929455	Eh
Dispersion correction	-0.019247362	Eh

Report data

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