triflumizole_E_CONF277_water

Title:	triflumizole_E_CONF277_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211405
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_CONF277_water
Cl	-4.466690	2.046166	0.433983
F	-2.526281	-2.303455	-1.536641
F	-0.417065	-1.934843	-1.687291
F	-1.204655	-3.006785	0.001838
O	1.852286	1.690794	-0.110423
N	2.761337	-1.444519	0.304900
N	0.615425	-0.926065	0.839386
N	4.870932	-2.091710	0.292442
C	1.637077	-0.637855	0.150407
C	1.721334	0.498676	-0.838129
C	1.561793	2.829819	-0.900192
C	-0.564860	-0.198682	0.699380
C	1.473208	4.059338	-0.023207
C	-1.616280	-0.691234	-0.082244
C	-0.750921	0.987528	1.403713
C	-2.816139	0.003039	-0.166952
C	2.793482	-2.685918	0.907365
C	1.201273	5.297881	-0.864222
C	4.051308	-1.143870	-0.039921
C	-1.444566	-1.981821	-0.823530
C	-1.945797	1.678638	1.327536
C	-2.969099	1.183524	0.536779
C	4.092889	-3.064293	0.878428
H	0.795266	0.492204	-1.426954
H	2.537144	0.357254	-1.554893
H	0.609145	2.684101	-1.427770
H	2.335006	2.964419	-1.668819
H	0.673675	3.925239	0.710522
H	2.403479	4.186984	0.535849
H	0.043831	1.364015	2.031128
H	-3.629410	-0.365426	-0.775692
H	1.905465	-3.176799	1.264203
H	0.279096	5.194266	-1.438871
H	1.099718	6.185053	-0.240075
H	2.011078	5.484072	-1.571659
H	4.332449	-0.214606	-0.507688
H	-2.071141	2.598512	1.881962
H	4.517164	-3.987246	1.239039

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	1.731328
F2	C20	1.334947
F3	C20	1.343149
F4	C20	1.337662
O5	C11	1.416156
O5	C10	1.402801
N6	C9	1.392313
N6	C17	1.380242
N6	C19	1.368692
N7	C12	1.393471
N7	C9	1.265516
N8	C23	1.376462
N8	C19	1.296399
C9	C10	1.508644
C10	H24	1.097433
C10	H25	1.095124
C11	C13	1.512834
C11	H26	1.098686
C11	H27	1.098528
C12	C14	1.399653
C12	C15	1.392048
C13	C18	1.521592
C13	H28	1.093432
C13	H29	1.092813
C14	C20	1.498201
C14	C16	1.388831
C15	C21	1.382449
C15	H30	1.080288
C16	C22	1.382816
C16	H31	1.080620
C17	C23	1.353685
C17	H32	1.075580
C18	H33	1.091498
C18	H35	1.091292
C18	H34	1.089471
C19	H36	1.077672
C21	C22	1.384768
C21	H37	1.081327
C23	H38	1.077911

Solvation input


CPCM Dielectric	-0.02626265Eh
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	-1579.96657520	Eh
Nuclear Repulsion	2153.76951085	Eh
Electronic Energy	-3733.73608605	Eh
One Electron Energy	-6449.15578775	Eh
Two Electron Energy	2715.41970170	Eh
Potential Energy	-3154.88710374	Eh
Kinetic Energy	1574.92052854	Eh
Virial Ratio	2.00320400
Dispersion correction	-0.019144632	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.55925	-27.02506	-0.46581
y	29.91667	-27.98545	1.93122
z	-0.23010	-0.42796	-0.65806
μ [Debye]			5.31937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.9665752	Eh
Final Single Point Energy	-1579.98571983
CPCM Dielectric	-0.02626265	Eh
Nuclear Repulsion	2153.76951085	Eh
Dispersion correction	-0.019144632	Eh

Report data

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