triflumizole_E_CONF147_octanol

Title:	triflumizole_E_CONF147_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432920
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF147_octanol
Cl	-4.460822	1.932346	0.852313
F	-2.168694	-1.712054	-1.963915
F	-0.098933	-1.148618	-1.987073
F	-0.790220	-2.640516	-0.604879
O	1.188811	1.439550	-0.948512
N	2.913207	-1.434650	0.556401
N	0.779324	-0.764035	0.880195
N	4.890660	-2.409532	0.479002
C	1.860230	-0.551512	0.276748
C	2.191256	0.503973	-0.757658
C	1.356445	2.671978	-0.265466
C	-0.415436	-0.073718	0.783674
C	0.593237	3.757407	-0.993937
C	-1.396807	-0.413460	-0.157260
C	-0.737501	0.855484	1.772379
C	-2.638537	0.207225	-0.132300
C	2.861506	-2.498899	1.432943
C	-0.911483	3.543900	-1.042242
C	4.169289	-1.439505	0.012572
C	-1.116859	-1.473693	-1.175615
C	-1.973206	1.472207	1.800278
C	-2.916170	1.150450	0.839060
C	4.084502	-3.078146	1.368081
H	2.376571	-0.012230	-1.705813
H	3.138490	0.979406	-0.475289
H	2.420107	2.937297	-0.228101
H	1.007868	2.591201	0.771852
H	0.813215	4.699816	-0.485147
H	0.994418	3.856851	-2.006624
H	-0.006840	1.087175	2.535948
H	-3.394914	-0.041113	-0.863373
H	1.979686	-2.733119	2.002134
H	-1.340713	3.522764	-0.040188
H	-1.398726	4.352343	-1.589244
H	-1.176534	2.608482	-1.534872
H	4.497376	-0.716810	-0.716952
H	-2.194135	2.197431	2.571778
H	4.434242	-3.941295	1.912117

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	1.731325
F2	C20	1.335885
F3	C20	1.341757
F4	C20	1.339369
O5	C10	1.384422
O5	C11	1.418990
N6	C17	1.379719
N6	C9	1.402462
N6	C19	1.368764
N7	C9	1.256054
N7	C12	1.383223
N8	C19	1.295718
N8	C23	1.373826
C9	C10	1.514471
C10	H24	1.095356
C10	H25	1.096823
C11	H26	1.096890
C11	H27	1.097296
C11	C13	1.513708
C12	C15	1.394518
C12	C14	1.401382
C13	C18	1.520559
C13	H28	1.093340
C13	H29	1.093787
C14	C16	1.388440
C14	C20	1.496500
C15	H30	1.081935
C15	C21	1.381337
C16	H31	1.080854
C16	C22	1.382134
C17	C23	1.354789
C17	H32	1.075381
C18	H33	1.090320
C18	H34	1.090962
C18	H35	1.089928
C19	H36	1.078023
C21	H37	1.081652
C21	C22	1.384431
C23	H38	1.078573

Solvation input


CPCM Dielectric	-0.02518873Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1579.97509324	Eh
Nuclear Repulsion	2212.08516642	Eh
Electronic Energy	-3792.06025966	Eh
One Electron Energy	-6566.26850686	Eh
Two Electron Energy	2774.20824720	Eh
Potential Energy	-3154.89978061	Eh
Kinetic Energy	1574.92468737	Eh
Virial Ratio	2.00320676
Dispersion correction	-0.021635264	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.41628	-19.92410	0.49218
y	22.57407	-20.55250	2.02157
z	3.19409	-2.64940	0.54468
μ [Debye]			5.46674

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97509324	Eh
Final Single Point Energy	-1579.9967285
CPCM Dielectric	-0.02518873	Eh
Nuclear Repulsion	2212.08516642	Eh
Dispersion correction	-0.021635264	Eh

Report data

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