flusilazole_CONF35_gas

Title:	flusilazole_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209154
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_gas
Si	0.018355	0.519890	1.406005
F	5.087231	-0.605911	-1.567699
F	-4.207681	-3.578017	0.281485
N	-0.749700	2.315547	-0.600292
N	0.121999	3.040894	-1.301660
N	-1.307752	2.001468	-2.679150
C	-0.649491	2.219017	0.839730
C	1.595143	0.140327	0.478387
C	-1.294502	-0.765055	1.022992
C	0.316887	0.620312	3.258250
C	2.818110	0.050412	1.144437
C	-2.623883	-0.549212	1.396451
C	1.598008	-0.032425	-0.909706
C	-0.988438	-1.972813	0.395067
C	4.001557	-0.201103	0.466755
C	-3.613967	-1.486639	1.151475
C	2.767371	-0.283968	-1.607207
C	-1.961548	-2.928057	0.140377
C	-1.595715	1.696158	-1.436443
C	3.954367	-0.362725	-0.903559
C	-3.262114	-2.666852	0.522787
C	-0.250752	2.825149	-2.541835
H	-1.621221	2.443041	1.287548
H	0.029524	3.009440	1.158271
H	-0.610239	0.838720	3.790635
H	0.691543	-0.326403	3.649536
H	1.033968	1.399641	3.520691
H	2.863998	0.176640	2.219314
H	-2.909955	0.371557	1.893690
H	0.673773	0.021520	-1.473225
H	0.030316	-2.182061	0.092717
H	4.944977	-0.269245	0.991551
H	-4.640812	-1.309848	1.442471
H	2.759849	-0.412772	-2.681108
H	-1.715324	-3.860936	-0.348839
H	-2.389514	1.045701	-1.101820
H	0.259563	3.281861	-3.375182

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	1.911470
Si1	C10	1.878834
Si1	C9	1.876533
Si1	C8	1.868369
F2	C20	1.335516
F3	C21	1.335120
N4	C7	1.446728
N4	C19	1.341094
N4	N5	1.333381
N5	C22	1.312830
N6	C22	1.347054
N6	C19	1.311662
C7	H23	1.093155
C7	H24	1.089632
C8	C13	1.398804
C8	C11	1.395477
C9	C12	1.397610
C9	C14	1.395222
C10	H25	1.091191
C10	H27	1.091070
C10	H26	1.090753
C11	C15	1.386744
C11	H28	1.083236
C12	C16	1.385297
C12	H29	1.084850
C13	C17	1.384627
C13	H30	1.083824
C14	C18	1.387192
C14	H31	1.083079
C15	C20	1.380619
C15	H32	1.081710
C16	C21	1.382733
C16	H33	1.081825
C17	C20	1.382130
C17	H34	1.081624
C18	C21	1.380557
C18	H35	1.081768
C19	H36	1.079437
C22	H37	1.078645

Total SCF energy

	Value	Units
Total Energy	-1272.27830656	Eh
Nuclear Repulsion	1887.41964783	Eh
Electronic Energy	-3159.69795438	Eh
One Electron Energy	-5492.53937986	Eh
Two Electron Energy	2332.84142548	Eh
Potential Energy	-2539.95292410	Eh
Kinetic Energy	1267.67461754	Eh
Virial Ratio	2.00363160
Dispersion correction	-0.019241034	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.36025	1.22654	-0.13372
y	7.92915	-8.06257	-0.13342
z	11.34904	-9.73791	1.61113
μ [Debye]			4.12321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.27830656	Eh
Final Single Point Energy	-1272.29754759
Nuclear Repulsion	1887.41964783	Eh
Dispersion correction	-0.019241034	Eh

Report data

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