triflumizole_E_CONF163_water

Title:	triflumizole_E_CONF163_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211463
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_CONF163_water
Cl	-4.661827	1.963532	-0.189605
F	-1.128095	-2.940524	-0.447076
F	-0.460030	-2.069375	1.402366
F	-2.535756	-2.546988	1.124030
O	2.447975	1.481741	0.793853
N	2.755059	-1.103227	-0.492962
N	0.571288	-0.655375	-0.938574
N	4.845669	-1.796683	-0.345493
C	1.560681	-0.461757	-0.173912
C	1.580755	0.407714	1.055461
C	2.324079	2.540826	1.733403
C	-0.650225	-0.027342	-0.709435
C	1.180235	3.487345	1.412592
C	-1.691939	-0.688913	-0.049804
C	-0.875186	1.254453	-1.202400
C	-2.925808	-0.073605	0.110065
C	2.976317	-1.919910	-1.585225
C	1.315179	4.149656	0.050610
C	3.928182	-1.072259	0.213502
C	-1.459387	-2.060919	0.503406
C	-2.101553	1.873598	-1.042216
C	-3.120667	1.202100	-0.388279
C	4.260915	-2.329126	-1.472516
H	1.908879	-0.177157	1.924600
H	0.561670	0.740627	1.267955
H	3.271328	3.083467	1.701781
H	2.215595	2.138159	2.747316
H	0.219062	2.970136	1.487095
H	1.167857	4.249463	2.195998
H	-0.080348	1.768051	-1.725682
H	-3.733815	-0.576502	0.622031
H	2.217361	-2.126717	-2.318001
H	2.246573	4.714542	-0.022727
H	1.310801	3.419713	-0.758964
H	0.494449	4.843374	-0.132367
H	4.054308	-0.510323	1.123340
H	-2.255303	2.872260	-1.427155
H	4.803320	-2.982150	-2.136754

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	1.730440
F2	C20	1.336741
F3	C20	1.344215
F4	C20	1.334169
O5	C11	1.421185
O5	C10	1.405007
N6	C9	1.392773
N6	C17	1.381653
N6	C19	1.369769
N7	C12	1.392488
N7	C9	1.265344
N8	C23	1.376813
N8	C19	1.295781
C9	C10	1.505902
C10	H24	1.097790
C10	H25	1.092941
C11	C13	1.518946
C11	H27	1.096325
C11	H26	1.092126
C12	C14	1.399270
C12	C15	1.391625
C13	C18	1.520480
C13	H28	1.094034
C13	H29	1.093024
C14	C20	1.497505
C14	C16	1.388018
C15	C21	1.383104
C15	H30	1.081376
C16	C22	1.383380
C16	H31	1.080690
C17	C23	1.352905
C17	H32	1.075055
C18	H33	1.091773
C18	H35	1.090102
C18	H34	1.090067
C19	H36	1.076794
C21	C22	1.384607
C21	H37	1.081269
C23	H38	1.077894

Solvation input


CPCM Dielectric	-0.02648093Eh
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	-1579.96739475	Eh
Nuclear Repulsion	2169.29886834	Eh
Electronic Energy	-3749.26626309	Eh
One Electron Energy	-6480.22339478	Eh
Two Electron Energy	2730.95713169	Eh
Potential Energy	-3154.89296807	Eh
Kinetic Energy	1574.92557332	Eh
Virial Ratio	2.00320131
Dispersion correction	-0.020088599	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.30073	-28.14086	-0.84013
y	27.28453	-25.32401	1.96052
z	2.40597	-1.58517	0.82080
μ [Debye]			5.80910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96739475	Eh
Final Single Point Energy	-1579.98748335
CPCM Dielectric	-0.02648093	Eh
Nuclear Repulsion	2169.29886834	Eh
Dispersion correction	-0.020088599	Eh

Report data

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