flusilazole_CONF24_gas

Title:	flusilazole_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209158
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_CONF24_gas
Si	0.126414	0.595090	1.378250
F	5.258091	-0.879064	-1.319835
F	-4.132780	-3.369042	-0.025946
N	-0.952484	2.337128	-0.553321
N	-0.067415	2.647877	-1.501974
N	-2.035594	2.106141	-2.424747
C	-0.567007	2.294935	0.838729
C	1.708250	0.175390	0.473340
C	-1.178035	-0.683789	0.968061
C	0.413490	0.687187	3.234175
C	2.512563	1.132114	-0.147718
C	-1.339217	-1.125816	-0.348478
C	2.145376	-1.152308	0.459829
C	-2.051372	-1.186470	1.933849
C	3.711019	0.786313	-0.753263
C	-2.332797	-2.027166	-0.695235
C	3.339042	-1.520180	-0.139602
C	-3.049798	-2.093419	1.611460
C	-2.121093	2.009093	-1.119805
C	4.105414	-0.537075	-0.736463
C	-3.173502	-2.497257	0.296001
C	-0.761169	2.499874	-2.607270
H	-1.448913	2.514784	1.444895
H	0.137950	3.107972	1.017496
H	0.746954	-0.273933	3.627941
H	1.191863	1.415143	3.466956
H	-0.481885	0.979012	3.785737
H	2.198279	2.166147	-0.194567
H	-0.675539	-0.766858	-1.126704
H	1.540745	-1.927704	0.916855
H	-1.957552	-0.876105	2.967839
H	4.326133	1.531297	-1.240080
H	-2.455170	-2.359969	-1.717142
H	3.669389	-2.550407	-0.149589
H	-3.720499	-2.483388	2.365448
H	-2.988963	1.708552	-0.553074
H	-0.329113	2.686902	-3.578032

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	1.913476
Si1	C10	1.880253
Si1	C9	1.872264
Si1	C8	1.870084
F2	C20	1.336392
F3	C21	1.335617
N4	C7	1.445052
N4	C19	1.339462
N4	N5	1.334112
N5	C22	1.313346
N6	C22	1.346291
N6	C19	1.311336
C7	H23	1.092488
C7	H24	1.090849
C8	C13	1.397871
C8	C11	1.395691
C9	C12	1.398085
C9	C14	1.395762
C10	H27	1.091366
C10	H25	1.090872
C10	H26	1.090858
C11	C15	1.386564
C11	H28	1.081755
C12	C16	1.385595
C12	H29	1.083953
C13	C17	1.385455
C13	H30	1.084293
C14	C18	1.386847
C14	H31	1.083635
C15	C20	1.381009
C15	H32	1.081830
C16	C21	1.382143
C16	H33	1.081678
C17	C20	1.382051
C17	H34	1.081941
C18	C21	1.381601
C18	H35	1.081857
C19	H36	1.079216
C22	H37	1.078903

Total SCF energy

	Value	Units
Total Energy	-1272.27924800	Eh
Nuclear Repulsion	1886.58904328	Eh
Electronic Energy	-3158.86829127	Eh
One Electron Energy	-5491.16505528	Eh
Two Electron Energy	2332.29676401	Eh
Potential Energy	-2539.95228620	Eh
Kinetic Energy	1267.67303821	Eh
Virial Ratio	2.00363359
Dispersion correction	-0.019109924	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.22946	1.20210	-0.02737
y	8.45948	-8.30923	0.15025
z	11.46622	-9.90023	1.56599
μ [Debye]			3.99931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.279248	Eh
Final Single Point Energy	-1272.29835792
Nuclear Repulsion	1886.58904328	Eh
Dispersion correction	-0.019109924	Eh

Report data

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