triflumizole_E_CONF224_water

Title:	triflumizole_E_CONF224_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211425
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_CONF224_water
Cl	-4.777782	1.781966	0.568559
F	-2.458552	-2.180481	-1.779397
F	-0.382267	-1.630991	-1.774618
F	-1.145017	-2.978826	-0.282202
O	2.397290	1.623294	-0.019868
N	2.681849	-1.212346	0.530726
N	0.461667	-0.902135	0.925440
N	4.039265	-2.756957	1.333489
C	1.497332	-0.510080	0.314210
C	1.585674	0.656017	-0.633851
C	2.637955	2.760433	-0.831814
C	-0.754831	-0.239199	0.788559
C	1.482498	3.746967	-0.850593
C	-1.738152	-0.707549	-0.090053
C	-1.038204	0.864651	1.587423
C	-2.975349	-0.082271	-0.158075
C	3.919983	-0.986711	-0.042363
C	1.827822	4.968908	-1.688482
C	2.827511	-2.298413	1.352217
C	-1.436633	-1.875740	-0.977240
C	-2.269654	1.490904	1.522727
C	-3.232344	1.009927	0.651246
C	4.730802	-1.943936	0.464294
H	0.578988	1.028199	-0.841893
H	2.004202	0.320786	-1.592258
H	2.887503	2.448956	-1.854993
H	3.526324	3.241853	-0.417440
H	0.580442	3.276085	-1.251163
H	1.253182	4.050005	0.174081
H	-0.286616	1.229701	2.274143
H	-3.738147	-0.434194	-0.838116
H	4.119024	-0.193154	-0.739969
H	1.009948	5.688988	-1.689095
H	2.713605	5.478056	-1.304667
H	2.026931	4.698497	-2.726838
H	2.008727	-2.697267	1.926739
H	-2.471033	2.349061	2.148871
H	5.776687	-2.096046	0.253205

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	1.729526
F2	C20	1.334407
F3	C20	1.344396
F4	C20	1.336008
O5	C11	1.417837
O5	C10	1.404037
N6	C9	1.393965
N6	C17	1.382866
N6	C19	1.369528
N7	C12	1.392152
N7	C9	1.264876
N8	C23	1.376491
N8	C19	1.295747
C9	C10	1.505459
C10	H25	1.098221
C10	H24	1.093260
C11	C13	1.519435
C11	H26	1.098266
C11	H27	1.092095
C12	C14	1.399368
C12	C15	1.391750
C13	C18	1.521330
C13	H28	1.093568
C13	H29	1.092874
C14	C20	1.497560
C14	C16	1.387896
C15	C21	1.383057
C15	H30	1.081541
C16	C22	1.383453
C16	H31	1.080817
C17	C23	1.352926
C17	H32	1.075176
C18	H34	1.091401
C18	H35	1.091306
C18	H33	1.089694
C19	H36	1.076832
C21	C22	1.384771
C21	H37	1.081223
C23	H38	1.077762

Solvation input


CPCM Dielectric	-0.02736125Eh
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	-1579.96720793	Eh
Nuclear Repulsion	2140.03979101	Eh
Electronic Energy	-3720.00699894	Eh
One Electron Energy	-6421.75781989	Eh
Two Electron Energy	2701.75082095	Eh
Potential Energy	-3154.89104088	Eh
Kinetic Energy	1574.92383295	Eh
Virial Ratio	2.00320230
Dispersion correction	-0.018457610	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.78595	-30.83623	-0.05028
y	30.44896	-27.68375	2.76521
z	-3.16902	1.97274	-1.19628
μ [Debye]			7.65922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96720793	Eh
Final Single Point Energy	-1579.98566554
CPCM Dielectric	-0.02736125	Eh
Nuclear Repulsion	2140.03979101	Eh
Dispersion correction	-0.018457610	Eh

Report data

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