triflumizole_E_CONF227_water

Title:	triflumizole_E_CONF227_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211424
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_CONF227_water
Cl	-4.974953	1.553792	-0.507542
F	-0.114116	-1.192309	1.812249
F	-2.126497	-1.909414	2.010704
F	-0.845308	-2.730868	0.498931
O	2.703734	1.800442	0.298676
N	2.734845	-0.703718	-1.056753
N	0.470990	-0.654233	-0.988939
N	4.064672	-2.458685	-1.207580
C	1.545039	0.008452	-0.883764
C	1.669433	1.488405	-0.588660
C	2.573855	1.292487	1.622214
C	-0.786285	-0.083342	-0.845376
C	1.979589	2.290702	2.597327
C	-1.654908	-0.545719	0.152125
C	-1.252440	0.872802	-1.744840
C	-2.939145	-0.032725	0.259145
C	3.993774	-0.217874	-1.352397
C	0.526172	2.660424	2.337994
C	2.849803	-2.065307	-0.984272
C	-1.187566	-1.594374	1.114987
C	-2.536038	1.379245	-1.648993
C	-3.370071	0.925668	-0.642002
C	4.786247	-1.311913	-1.448496
H	0.697045	1.849179	-0.242522
H	1.878484	2.012876	-1.525566
H	3.581304	1.023721	1.945312
H	1.985841	0.367424	1.635159
H	2.066843	1.841547	3.590240
H	2.598319	3.191599	2.616580
H	-0.606478	1.214451	-2.543035
H	-3.609869	-0.373132	1.034918
H	4.212627	0.825054	-1.491971
H	-0.103765	1.772018	2.252585
H	0.129810	3.261711	3.156541
H	0.405191	3.247886	1.427369
H	2.010851	-2.697052	-0.744016
H	-2.874869	2.121642	-2.358104
H	5.839044	-1.339900	-1.677683

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	1.728660
F2	C20	1.341688
F3	C20	1.335347
F4	C20	1.337267
O5	C11	1.423601
O5	C10	1.398038
N6	C9	1.397408
N6	C17	1.381431
N6	C19	1.368354
N7	C12	1.388261
N7	C9	1.266410
N8	C23	1.376153
N8	C19	1.296348
C9	C10	1.514206
C10	H25	1.093876
C10	H24	1.093393
C11	C13	1.516717
C11	H27	1.096207
C11	H26	1.091596
C12	C14	1.401180
C12	C15	1.393035
C13	C18	1.521962
C13	H28	1.093266
C13	H29	1.093075
C14	C20	1.498396
C14	C16	1.387040
C15	C21	1.383219
C15	H30	1.082177
C16	C22	1.384298
C16	H31	1.080542
C17	C23	1.354315
C17	H32	1.074745
C18	H33	1.092420
C18	H35	1.090406
C18	H34	1.090261
C19	H36	1.077342
C21	C22	1.383970
C21	H37	1.081110
C23	H38	1.077818

Solvation input


CPCM Dielectric	-0.02719877Eh
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	-1579.96453082	Eh
Nuclear Repulsion	2186.51419945	Eh
Electronic Energy	-3766.47873028	Eh
One Electron Energy	-6514.68930723	Eh
Two Electron Energy	2748.21057695	Eh
Potential Energy	-3154.88374185	Eh
Kinetic Energy	1574.91921103	Eh
Virial Ratio	2.00320354
Dispersion correction	-0.020840624	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.61789	-27.07880	-0.46090
y	20.54101	-17.91810	2.62291
z	3.13505	-3.43947	-0.30442
μ [Debye]			6.81314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96453082	Eh
Final Single Point Energy	-1579.98537145
CPCM Dielectric	-0.02719877	Eh
Nuclear Repulsion	2186.51419945	Eh
Dispersion correction	-0.020840624	Eh

Report data

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