triflumizole_E_CONF377_water

Title:	triflumizole_E_CONF377_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211374
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_CONF377_water
Cl	-5.279120	1.201879	-0.466680
F	-0.791495	-2.696026	0.680213
F	-0.073140	-0.947303	1.705122
F	-1.999988	-1.764414	2.190129
O	2.197664	1.281112	0.734994
N	2.491035	-0.760249	-1.126740
N	0.223835	-0.788679	-1.208997
N	3.910629	-2.409772	-1.493593
C	1.262821	-0.133386	-0.907384
C	1.317087	1.261841	-0.349886
C	2.368787	2.578391	1.273050
C	-1.053313	-0.276060	-0.996632
C	3.411775	2.527310	2.369348
C	-1.795678	-0.637086	0.133337
C	-1.645631	0.536387	-1.958311
C	-3.095513	-0.178324	0.296035
C	3.740177	-0.183094	-1.245191
C	3.619749	3.896509	3.000332
C	2.666835	-2.107405	-1.287274
C	-1.169610	-1.511658	1.175519
C	-2.941893	0.993439	-1.802201
C	-3.658487	0.633724	-0.672977
C	4.589234	-1.212320	-1.480168
H	0.309011	1.577349	-0.060306
H	1.635845	1.941902	-1.153994
H	1.414931	2.951786	1.669392
H	2.684185	3.276472	0.485692
H	3.102010	1.810738	3.134746
H	4.355424	2.164562	1.952762
H	-1.085086	0.807319	-2.842772
H	-3.672684	-0.443750	1.170360
H	3.915878	0.876001	-1.180040
H	4.392095	3.857975	3.768082
H	3.930366	4.635781	2.259338
H	2.705742	4.263460	3.471251
H	1.847651	-2.803520	-1.218894
H	-3.382923	1.626225	-2.559610
H	5.653735	-1.160107	-1.639743

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	1.729685
F2	C20	1.338292
F3	C20	1.342096
F4	C20	1.335233
O5	C11	1.414822
O5	C10	1.397409
N6	C9	1.396275
N6	C17	1.381121
N6	C19	1.368030
N7	C12	1.392474
N7	C9	1.264860
N8	C23	1.376436
N8	C19	1.296540
C9	C10	1.503465
C10	H25	1.100309
C10	H24	1.095271
C11	C13	1.514035
C11	H27	1.098511
C11	H26	1.098341
C12	C14	1.399384
C12	C15	1.391308
C13	C18	1.521874
C13	H29	1.093437
C13	H28	1.093281
C14	C20	1.497658
C14	C16	1.387986
C15	C21	1.383316
C15	H30	1.081613
C16	C22	1.383960
C16	H31	1.080750
C17	C23	1.354776
C17	H32	1.075545
C18	H34	1.091823
C18	H35	1.091708
C18	H33	1.089699
C19	H36	1.077179
C21	C22	1.384936
C21	H37	1.081015
C23	H38	1.077661

Solvation input


CPCM Dielectric	-0.03005741Eh
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	-1579.96805183	Eh
Nuclear Repulsion	2133.23865220	Eh
Electronic Energy	-3713.20670403	Eh
One Electron Energy	-6408.52569304	Eh
Two Electron Energy	2695.31898901	Eh
Potential Energy	-3154.87929561	Eh
Kinetic Energy	1574.91124378	Eh
Virial Ratio	2.00321085
Dispersion correction	-0.017947263	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.72590	-36.06454	-0.33864
y	27.06786	-23.67492	3.39294
z	3.00089	-3.47980	-0.47891
μ [Debye]			8.75210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96805183	Eh
Final Single Point Energy	-1579.98599909
CPCM Dielectric	-0.03005741	Eh
Nuclear Repulsion	2133.2386522	Eh
Dispersion correction	-0.017947263	Eh

Report data

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