flusilazole_CONF35_octanol

Title:	flusilazole_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209104
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C16H15F2N3Si
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
flusilazole_CONF35_octanol
Si	-0.003061	0.464048	1.441993
F	4.982350	-0.448927	-1.749424
F	-4.234028	-3.620941	0.259017
N	-0.669802	2.343215	-0.524006
N	0.341600	2.937880	-1.154488
N	-1.158053	2.186363	-2.634584
C	-0.662751	2.178161	0.914979
C	1.553373	0.117492	0.459093
C	-1.320366	-0.812558	1.032552
C	0.342741	0.527669	3.281350
C	2.815951	0.257777	1.038007
C	-2.675015	-0.522940	1.220721
C	1.493426	-0.224432	-0.895063
C	-0.989086	-2.093067	0.583242
C	3.979333	0.069774	0.304662
C	-3.665633	-1.458803	0.963442
C	2.640156	-0.418600	-1.648929
C	-1.961207	-3.047964	0.320371
C	-1.554713	1.893695	-1.415734
C	3.865596	-0.264443	-1.029804
C	-3.285359	-2.708259	0.513974
C	0.005212	2.824661	-2.416372
H	-1.667261	2.366056	1.298556
H	-0.030170	2.963162	1.329910
H	-0.573369	0.735952	3.838188
H	0.736682	-0.420976	3.650387
H	1.059699	1.310330	3.537062
H	2.913733	0.519739	2.084674
H	-2.986638	0.451947	1.577704
H	0.536773	-0.351491	-1.388614
H	0.047654	-2.367471	0.429643
H	4.953201	0.181515	0.763363
H	-4.711142	-1.220422	1.109806
H	2.581961	-0.683135	-2.696755
H	-1.692598	-4.036553	-0.028770
H	-2.460132	1.375642	-1.140429
H	0.624869	3.219233	-3.206655

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Si1	C7	1.910790
Si1	C9	1.879536
Si1	C8	1.873147
Si1	C10	1.872661
F2	C20	1.341278
F3	C21	1.340882
N4	C7	1.448437
N4	C19	1.334284
N4	N5	1.331941
N5	C22	1.310850
N6	C22	1.344703
N6	C19	1.314758
C7	H23	1.091548
C7	H24	1.090208
C8	C13	1.397943
C8	C11	1.396039
C9	C12	1.397984
C9	C14	1.396900
C10	H25	1.092112
C10	H27	1.091776
C10	H26	1.091469
C11	C15	1.388019
C11	H28	1.083373
C12	C16	1.386851
C12	H29	1.083951
C13	C17	1.386003
C13	H30	1.083938
C14	C18	1.387786
C14	H31	1.083384
C15	C20	1.380376
C15	H32	1.082271
C16	C21	1.381221
C16	H33	1.082283
C17	C20	1.381587
C17	H34	1.082268
C18	C21	1.380674
C18	H35	1.082293
C19	H36	1.078868
C22	H37	1.078985

Solvation input


CPCM Dielectric	-0.02658268Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Si	2.4700
F	1.7300
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1272.30153780	Eh
Nuclear Repulsion	1889.66202003	Eh
Electronic Energy	-3161.96355782	Eh
One Electron Energy	-5497.43184694	Eh
Two Electron Energy	2335.46828911	Eh
Potential Energy	-2539.97626538	Eh
Kinetic Energy	1267.67472758	Eh
Virial Ratio	2.00364984
Dispersion correction	-0.019275913	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.31247	0.84752	-0.46495
y	7.57277	-7.61480	-0.04203
z	11.67483	-9.44010	2.23473
μ [Debye]			5.80284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.3015378	Eh
Final Single Point Energy	-1272.32081371
CPCM Dielectric	-0.02658268	Eh
Nuclear Repulsion	1889.66202003	Eh
Dispersion correction	-0.019275913	Eh

Report data

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