triflumizole_E_CONF199_octanol

Title:	triflumizole_E_CONF199_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211600
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_CONF199_octanol
Cl	-4.706793	1.888773	0.350103
F	-0.456296	-1.859670	-1.682659
F	-1.084080	-2.970837	0.048872
F	-2.516820	-2.422234	-1.452477
O	2.484247	1.569779	-0.546464
N	2.743815	-1.126015	0.475905
N	0.536765	-0.760902	0.870840
N	4.113449	-2.539175	1.470144
C	1.553582	-0.460095	0.186410
C	1.606787	0.547888	-0.932580
C	2.487764	2.676658	-1.434711
C	-0.686300	-0.122954	0.698568
C	1.331430	3.634691	-1.202704
C	-1.707319	-0.702668	-0.063031
C	-0.938120	1.079244	1.354307
C	-2.943407	-0.080340	-0.170428
C	3.966152	-1.001894	-0.156758
C	1.302393	4.210005	0.204534
C	2.904999	-2.075317	1.450736
C	-1.446419	-1.989867	-0.782810
C	-2.167994	1.702584	1.249608
C	-3.163937	1.117432	0.485953
C	4.786313	-1.878616	0.469934
H	0.595037	0.917505	-1.121423
H	1.938644	0.052567	-1.855863
H	2.492703	2.330166	-2.476017
H	3.435080	3.193098	-1.263800
H	1.435468	4.442424	-1.932398
H	0.377095	3.151070	-1.431665
H	-0.162338	1.522818	1.963883
H	-3.734078	-0.517122	-0.764085
H	4.149732	-0.320271	-0.967712
H	0.475228	4.910213	0.326184
H	1.182912	3.432042	0.959321
H	2.224728	4.748865	0.431832
H	2.095983	-2.370780	2.098308
H	-2.341855	2.638471	1.762868
H	5.826699	-2.070410	0.260244

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	1.730268
F2	C20	1.344256
F3	C20	1.336146
F4	C20	1.334599
O5	C11	1.419217
O5	C10	1.401172
N6	C9	1.394242
N6	C17	1.381947
N6	C19	1.370201
N7	C12	1.390159
N7	C9	1.262080
N8	C23	1.374592
N8	C19	1.294563
C9	C10	1.506983
C10	H25	1.099056
C10	H24	1.093580
C11	C13	1.519461
C11	H26	1.097451
C11	H27	1.092396
C12	C14	1.399493
C12	C15	1.392367
C13	C18	1.520575
C13	H29	1.094106
C13	H28	1.093485
C14	C20	1.497675
C14	C16	1.388071
C15	C21	1.382789
C15	H30	1.081748
C16	C22	1.383520
C16	H31	1.080911
C17	C23	1.354270
C17	H32	1.075155
C18	H35	1.092125
C18	H33	1.090547
C18	H34	1.090507
C19	H36	1.077569
C21	C22	1.384729
C21	H37	1.081456
C23	H38	1.078498

Solvation input


CPCM Dielectric	-0.02316928Eh
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	-1579.97676952	Eh
Nuclear Repulsion	2162.54810060	Eh
Electronic Energy	-3742.52487012	Eh
One Electron Energy	-6466.74246106	Eh
Two Electron Energy	2724.21759093	Eh
Potential Energy	-3154.90342183	Eh
Kinetic Energy	1574.92665231	Eh
Virial Ratio	2.00320657
Dispersion correction	-0.019704943	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.84502	-29.03114	-0.18612
y	28.67593	-26.13376	2.54217
z	-1.27150	-0.17635	-1.44785
μ [Debye]			7.45121

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97676952	Eh
Final Single Point Energy	-1579.99647446
CPCM Dielectric	-0.02316928	Eh
Nuclear Repulsion	2162.5481006	Eh
Dispersion correction	-0.019704943	Eh

Report data

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