triflumizole_E_CONF365_water

Title:	triflumizole_E_CONF365_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211379
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_CONF365_water
Cl	-5.390787	1.064161	-0.430546
F	-0.114003	-1.050802	1.635125
F	-2.021647	-1.940323	2.060291
F	-0.793114	-2.740555	0.491821
O	2.005452	1.302283	0.965592
N	2.465109	-0.511722	-1.095849
N	0.200715	-0.634185	-1.231928
N	3.979655	-2.042028	-1.577301
C	1.204192	0.035232	-0.851040
C	1.187888	1.373089	-0.164682
C	2.201427	2.561705	1.580149
C	-1.099862	-0.194961	-1.000875
C	3.206334	2.419187	2.701088
C	-1.842034	-0.673034	0.084520
C	-1.711232	0.670733	-1.902700
C	-3.162347	-0.281644	0.259201
C	3.685284	0.134851	-1.110118
C	4.582111	1.971168	2.231074
C	2.715827	-1.824400	-1.386670
C	-1.197052	-1.601790	1.066499
C	-3.026596	1.062623	-1.733112
C	-3.744445	0.582087	-0.651101
C	4.593888	-0.820540	-1.418140
H	0.157149	1.640610	0.091973
H	1.535824	2.132855	-0.880733
H	1.249838	2.945568	1.968499
H	2.563840	3.288625	0.840555
H	3.281808	3.393304	3.189083
H	2.819322	1.729658	3.455564
H	-1.148717	1.037076	-2.750658
H	-3.740320	-0.640463	1.098611
H	3.802668	1.188846	-0.933460
H	5.290942	1.961456	3.059340
H	4.562958	0.968084	1.805577
H	4.978024	2.645898	1.469803
H	1.932171	-2.562855	-1.419448
H	-3.481155	1.740104	-2.442239
H	5.658687	-0.700169	-1.533584

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	1.729590
F2	C20	1.341610
F3	C20	1.334985
F4	C20	1.337986
O5	C11	1.415002
O5	C10	1.396762
N6	C9	1.396067
N6	C17	1.380973
N6	C19	1.367684
N7	C12	1.392050
N7	C9	1.264975
N8	C23	1.376462
N8	C19	1.296520
C9	C10	1.503734
C10	H25	1.100469
C10	H24	1.095382
C11	C13	1.512169
C11	H27	1.098524
C11	H26	1.097127
C12	C14	1.399091
C12	C15	1.391577
C13	C18	1.521314
C13	H29	1.092915
C13	H28	1.092126
C14	C20	1.497622
C14	C16	1.388138
C15	C21	1.382939
C15	H30	1.081510
C16	C22	1.383300
C16	H31	1.080469
C17	C23	1.353961
C17	H32	1.075124
C18	H35	1.091577
C18	H33	1.090211
C18	H34	1.089767
C19	H36	1.077268
C21	C22	1.384547
C21	H37	1.080956
C23	H38	1.077782

Solvation input


CPCM Dielectric	-0.02973555Eh
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	-1579.96804167	Eh
Nuclear Repulsion	2151.86754873	Eh
Electronic Energy	-3731.83559040	Eh
One Electron Energy	-6445.84433611	Eh
Two Electron Energy	2714.00874571	Eh
Potential Energy	-3154.90249914	Eh
Kinetic Energy	1574.93445747	Eh
Virial Ratio	2.00319606
Dispersion correction	-0.018958524	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.67682	-38.10991	-0.43309
y	23.62885	-20.21523	3.41363
z	3.14509	-3.34756	-0.20246
μ [Debye]			8.76142

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96804167	Eh
Final Single Point Energy	-1579.98700019
CPCM Dielectric	-0.02973555	Eh
Nuclear Repulsion	2151.86754873	Eh
Dispersion correction	-0.018958524	Eh

Report data

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