flusilazole_CONF5_gas

Title:	flusilazole_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437323
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H15F2N3Si
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
flusilazole_CONF5_gas
Si	0.385701	0.733646	0.642351
F	5.877529	-1.377536	-0.518714
F	-3.824794	-3.445686	-0.131559
N	-1.399516	2.376757	-0.715852
N	-2.070738	2.639309	0.406511
N	-3.452518	2.704007	-1.354101
C	0.009648	2.069181	-0.680480
C	2.090548	0.057760	0.234519
C	-0.902048	-0.606336	0.435163
C	0.378983	1.464858	2.366208
C	3.094135	0.887337	-0.270865
C	-0.840560	-1.502611	-0.634302
C	2.421015	-1.276975	0.478585
C	-1.991475	-0.702072	1.301956
C	4.372316	0.417107	-0.529071
C	-1.819146	-2.462935	-0.836392
C	3.692129	-1.771486	0.228940
C	-2.980927	-1.655895	1.121844
C	-2.239237	2.414269	-1.756584
C	4.649640	-0.911828	-0.273068
C	-2.876963	-2.521986	0.050895
C	-3.296627	2.832498	-0.024281
H	0.579530	2.987656	-0.513954
H	0.294773	1.691410	-1.664217
H	-0.569173	1.951176	2.590528
H	0.570405	0.698014	3.118274
H	1.165290	2.215134	2.463483
H	2.890809	1.933226	-0.471925
H	-0.009367	-1.462258	-1.329505
H	1.672781	-1.956628	0.869076
H	-2.082450	-0.016745	2.135184
H	5.142222	1.068209	-0.920944
H	-1.765567	-3.154641	-1.666452
H	3.937824	-2.807533	0.420210
H	-3.823444	-1.724622	1.796764
H	-1.928293	2.225638	-2.772710
H	-4.104286	3.074235	0.648662

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	C10	1.872538
Si1	C7	1.917016
Si1	C8	1.878737
Si1	C9	1.869967
F2	C20	1.336015
F3	C21	1.336000
N4	C19	1.337782
N4	N5	1.333856
N4	C7	1.442774
N5	C22	1.313662
N6	C22	1.345077
N6	C19	1.310722
C7	H23	1.093660
C7	H24	1.091671
C8	C13	1.396529
C8	C11	1.396710
C9	C14	1.395474
C9	C12	1.396727
C10	H27	1.091171
C10	H26	1.091007
C10	H25	1.088956
C11	H28	1.084274
C11	C15	1.386194
C12	H29	1.084351
C12	C16	1.385891
C13	H30	1.083635
C13	C17	1.386577
C14	H31	1.082690
C14	C18	1.386086
C15	C20	1.381490
C15	H32	1.081783
C16	C21	1.381934
C16	H33	1.081817
C17	C20	1.381250
C17	H34	1.081824
C18	C21	1.381251
C18	H35	1.081700
C19	H36	1.079250
C22	H37	1.078704

Total SCF energy

	Value	Units
Total Energy	-1272.27977178	Eh
Nuclear Repulsion	1864.37454329	Eh
Electronic Energy	-3136.65431508	Eh
One Electron Energy	-5446.71291328	Eh
Two Electron Energy	2310.05859820	Eh
Potential Energy	-2539.96243898	Eh
Kinetic Energy	1267.68266720	Eh
Virial Ratio	2.00362638
Dispersion correction	-0.018320917	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.11393	1.08277	0.96884
y	10.59790	-10.49222	0.10569
z	4.90295	-4.87128	0.03167
μ [Debye]			2.47850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.27977178	Eh
Final Single Point Energy	-1272.2980927
Nuclear Repulsion	1864.37454329	Eh
Dispersion correction	-0.018320917	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License