triflumizole_E_CONF339_water

Title:	triflumizole_E_CONF339_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211388
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_CONF339_water
Cl	-5.014567	1.331033	0.767151
F	-1.909767	-1.128230	-2.537186
F	0.072127	-0.600324	-1.897392
F	-0.799420	-2.466069	-1.276807
O	2.491987	1.371895	-0.354151
N	2.651893	-1.106916	0.907859
N	0.384056	-1.032354	0.946144
N	3.978420	-2.870000	0.874160
C	1.461945	-0.377557	0.850049
C	1.596208	1.111341	0.689241
C	2.789460	2.750832	-0.509248
C	-0.861530	-0.416327	0.877105
C	1.682731	3.541057	-1.184908
C	-1.637520	-0.501938	-0.284127
C	-1.393802	0.219140	1.995263
C	-2.914654	0.040084	-0.316913
C	3.925255	-0.644853	1.177571
C	1.324976	3.012521	-2.564895
C	2.756420	-2.459419	0.735007
C	-1.073405	-1.174964	-1.497304
C	-2.666336	0.760635	1.967583
C	-3.419722	0.664573	0.809970
C	4.716708	-1.743391	1.158006
H	1.943977	1.534847	1.643522
H	0.604133	1.535603	0.505428
H	3.694675	2.790567	-1.118840
H	3.032803	3.194624	0.464409
H	0.791695	3.578369	-0.551953
H	2.033821	4.573713	-1.261889
H	-0.806281	0.281914	2.901348
H	-3.519274	-0.017145	-1.210875
H	4.154206	0.386155	1.377457
H	0.578787	3.645199	-3.046473
H	2.200766	2.985278	-3.216223
H	0.915011	2.003337	-2.519925
H	1.903954	-3.072168	0.493105
H	-3.059799	1.253547	2.845936
H	5.779275	-1.788689	1.332749

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	1.729027
F2	C20	1.335305
F3	C20	1.342582
F4	C20	1.338148
O5	C11	1.419159
O5	C10	1.399634
N6	C9	1.396883
N6	C17	1.381194
N6	C19	1.367504
N7	C12	1.391309
N7	C9	1.264847
N8	C23	1.376548
N8	C19	1.296620
C9	C10	1.503563
C10	H24	1.100433
C10	H25	1.094531
C11	C13	1.518493
C11	H27	1.097349
C11	H26	1.092060
C12	C14	1.399267
C12	C15	1.391908
C13	C18	1.520429
C13	H28	1.093604
C13	H29	1.093421
C14	C20	1.497661
C14	C16	1.387780
C15	C21	1.383230
C15	H30	1.081717
C16	C22	1.383816
C16	H31	1.080744
C17	C23	1.354092
C17	H32	1.074872
C18	H34	1.091778
C18	H33	1.090411
C18	H35	1.090205
C19	H36	1.077347
C21	C22	1.384517
C21	H37	1.081332
C23	H38	1.077792

Solvation input


CPCM Dielectric	-0.03043403Eh
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	-1579.96657173	Eh
Nuclear Repulsion	2168.39103086	Eh
Electronic Energy	-3748.35760259	Eh
One Electron Energy	-6478.86006620	Eh
Two Electron Energy	2730.50246361	Eh
Potential Energy	-3154.88638929	Eh
Kinetic Energy	1574.91981756	Eh
Virial Ratio	2.00320445
Dispersion correction	-0.019153995	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.06754	-28.29516	-0.22762
y	23.56915	-20.27301	3.29613
z	3.08805	-1.69620	1.39184
μ [Debye]			9.11281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96657173	Eh
Final Single Point Energy	-1579.98572572
CPCM Dielectric	-0.03043403	Eh
Nuclear Repulsion	2168.39103086	Eh
Dispersion correction	-0.019153995	Eh

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