triflumizole_E_CONF101_water

Title:	triflumizole_E_CONF101_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211489
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_CONF101_water
Cl	-5.373076	1.110792	-0.473841
F	-0.226287	-1.107545	1.797882
F	-2.149527	-2.033599	2.023169
F	-0.807427	-2.717811	0.495897
O	2.240773	2.096560	0.376688
N	2.526448	-0.316254	-1.076746
N	0.270278	-0.511198	-1.001426
N	4.035351	-1.909796	-1.310525
C	1.268574	0.257266	-0.876851
C	1.246565	1.732320	-0.533527
C	2.006271	1.628318	1.695059
C	-1.037777	-0.075606	-0.842089
C	3.186764	1.989042	2.567916
C	-1.845981	-0.630170	0.158456
C	-1.605597	0.833127	-1.732092
C	-3.176492	-0.256065	0.275169
C	3.713637	0.311342	-1.398470
C	4.479230	1.301858	2.152370
C	2.792248	-1.658576	-1.042739
C	-1.259883	-1.622202	1.115847
C	-2.934316	1.201841	-1.626086
C	-3.710721	0.655982	-0.618741
C	4.617626	-0.685446	-1.547718
H	0.247670	1.991365	-0.164291
H	1.405433	2.308136	-1.449586
H	1.870061	0.539286	1.705871
H	1.083904	2.073506	2.088827
H	3.317194	3.074539	2.579336
H	2.928357	1.702030	3.589733
H	-1.001824	1.245052	-2.530164
H	-3.802499	-0.668710	1.053264
H	3.812834	1.375136	-1.514628
H	4.805379	1.608240	1.158889
H	5.284781	1.534928	2.849324
H	4.359950	0.216704	2.137351
H	2.035344	-2.384322	-0.795551
H	-3.353169	1.910209	-2.327095
H	5.658884	-0.592388	-1.810022

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	1.729530
F2	C20	1.341031
F3	C20	1.335645
F4	C20	1.337690
O5	C11	1.418571
O5	C10	1.396285
N6	C9	1.396829
N6	C17	1.380870
N6	C19	1.368808
N7	C12	1.387853
N7	C9	1.265958
N8	C23	1.376349
N8	C19	1.296197
C9	C10	1.514642
C10	H24	1.096007
C10	H25	1.093603
C11	C13	1.511808
C11	H26	1.097570
C11	H27	1.097272
C12	C14	1.400652
C12	C15	1.392954
C13	C18	1.521634
C13	H28	1.093365
C13	H29	1.092364
C14	C20	1.498077
C14	C16	1.387024
C15	C21	1.382997
C15	H30	1.082194
C16	C22	1.384307
C16	H31	1.080552
C17	C23	1.353904
C17	H32	1.074705
C18	H35	1.091793
C18	H34	1.090403
C18	H33	1.089609
C19	H36	1.077364
C21	C22	1.384020
C21	H37	1.081035
C23	H38	1.077813

Solvation input


CPCM Dielectric	-0.02764263Eh
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	-1579.96842782	Eh
Nuclear Repulsion	2164.46549252	Eh
Electronic Energy	-3744.43392034	Eh
One Electron Energy	-6470.64012167	Eh
Two Electron Energy	2726.20620133	Eh
Potential Energy	-3154.89283484	Eh
Kinetic Energy	1574.92440702	Eh
Virial Ratio	2.00320271
Dispersion correction	-0.020189166	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.04272	-37.75524	-0.71252
y	18.92564	-16.32425	2.60139
z	2.69189	-2.94009	-0.24820
μ [Debye]			6.88471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96842782	Eh
Final Single Point Energy	-1579.98861699
CPCM Dielectric	-0.02764263	Eh
Nuclear Repulsion	2164.46549252	Eh
Dispersion correction	-0.020189166	Eh

Report data

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