triflumizole_E_CONF159_water

Title:	triflumizole_E_CONF159_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211466
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_CONF159_water
Cl	-4.633182	1.845477	0.876603
F	-2.443673	-2.210379	-1.403858
F	-0.410015	-1.608621	-1.728825
F	-0.912047	-2.828615	-0.033751
O	0.745673	1.284023	-1.251028
N	2.829583	-1.269617	0.349681
N	0.712356	-0.646839	0.874732
N	4.138789	-2.740589	1.346298
C	1.692840	-0.489410	0.098617
C	1.828888	0.425695	-1.098231
C	0.925138	2.564597	-0.661268
C	-0.523055	-0.023507	0.794306
C	1.717165	3.511590	-1.545194
C	-1.572403	-0.571715	0.044600
C	-0.792516	1.075791	1.607607
C	-2.833626	0.008426	0.069864
C	3.989904	-1.338138	-0.398767
C	1.890218	4.865981	-0.874716
C	2.987123	-2.145386	1.387829
C	-1.337977	-1.799911	-0.777322
C	-2.044670	1.659097	1.630290
C	-3.059183	1.124755	0.853361
C	4.772160	-2.246814	0.230033
H	1.922529	-0.194933	-1.994680
H	2.775989	0.969435	-1.001668
H	1.407150	2.476559	0.320630
H	-0.076256	2.963924	-0.489830
H	2.701169	3.088072	-1.766972
H	1.201314	3.629357	-2.501145
H	-0.004739	1.482101	2.226996
H	-3.643543	-0.402986	-0.515471
H	4.159480	-0.761908	-1.291086
H	2.434130	4.777129	0.067200
H	2.448299	5.551295	-1.512108
H	0.927038	5.330523	-0.657021
H	2.226819	-2.291984	2.135953
H	-2.223096	2.521954	2.257027
H	5.758584	-2.572832	-0.056642

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	1.731315
F2	C20	1.335513
F3	C20	1.342782
F4	C20	1.338860
O5	C11	1.421230
O5	C10	1.390478
N6	C9	1.401407
N6	C17	1.382467
N6	C19	1.367312
N7	C12	1.386092
N7	C9	1.260352
N8	C23	1.375144
N8	C19	1.297045
C9	C10	1.512736
C10	H25	1.096348
C10	H24	1.094335
C11	C13	1.518363
C11	H26	1.097365
C11	H27	1.091624
C12	C14	1.401329
C12	C15	1.393745
C13	C18	1.521139
C13	H28	1.093991
C13	H29	1.092618
C14	C20	1.496321
C14	C16	1.388483
C15	C21	1.381539
C15	H30	1.081352
C16	C22	1.382365
C16	H31	1.080668
C17	C23	1.353886
C17	H32	1.075653
C18	H33	1.091302
C18	H35	1.091286
C18	H34	1.089669
C19	H36	1.076681
C21	C22	1.385055
C21	H37	1.081276
C23	H38	1.077730

Solvation input


CPCM Dielectric	-0.03071112Eh
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	-1579.96542042	Eh
Nuclear Repulsion	2177.59551278	Eh
Electronic Energy	-3757.56093321	Eh
One Electron Energy	-6497.25782147	Eh
Two Electron Energy	2739.69688827	Eh
Potential Energy	-3154.88158667	Eh
Kinetic Energy	1574.91616625	Eh
Virial Ratio	2.00320605
Dispersion correction	-0.019605155	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.48227	-29.36489	1.11737
y	28.57719	-25.90720	2.66999
z	-2.68560	1.96650	-0.71910
μ [Debye]			7.58055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96542042	Eh
Final Single Point Energy	-1579.98502558
CPCM Dielectric	-0.03071112	Eh
Nuclear Repulsion	2177.59551278	Eh
Dispersion correction	-0.019605155	Eh

Report data

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