flusilazole_CONF11_water

Title:	flusilazole_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209074
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_CONF11_water
Si	-0.057112	0.259993	1.377380
F	5.069696	-0.303579	-1.675271
F	-4.093444	-3.886915	-0.195819
N	-0.710564	2.548911	-0.148718
N	-1.009421	1.774400	-1.190970
N	-0.487090	3.841189	-1.884071
C	-0.721376	2.039902	1.202783
C	1.515761	0.093332	0.369450
C	-1.313732	-1.035476	0.859880
C	0.310955	0.066249	3.207451
C	1.942717	-1.149826	-0.102844
C	-2.125024	-1.644808	1.819948
C	2.336973	1.197451	0.126135
C	-1.477723	-1.427851	-0.471656
C	3.137805	-1.297001	-0.793009
C	-3.069390	-2.603550	1.477711
C	3.534938	1.077033	-0.563105
C	-2.407427	-2.388959	-0.838043
C	-0.399247	3.770819	-0.574863
C	3.911665	-0.174448	-1.009464
C	-3.189002	-2.957663	0.149436
C	-0.860967	2.590634	-2.205096
H	-1.736117	2.088732	1.606845
H	-0.117050	2.709350	1.816768
H	1.111335	0.746599	3.505007
H	-0.554948	0.292860	3.832507
H	0.638382	-0.947048	3.445767
H	1.340754	-2.034904	0.064796
H	-2.032269	-1.379301	2.865980
H	2.056487	2.184021	0.475792
H	-0.874886	-0.976316	-1.247901
H	3.458775	-2.265705	-1.152862
H	-3.693752	-3.066408	2.230524
H	4.161757	1.939493	-0.747599
H	-2.523185	-2.687921	-1.871601
H	-0.121173	4.570737	0.093724
H	-1.033226	2.266551	-3.219501

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	1.907828
Si1	C9	1.877536
Si1	C10	1.876745
Si1	C8	1.875534
F2	C20	1.342017
F3	C21	1.341911
N4	C7	1.444217
N4	N5	1.332468
N4	C19	1.331006
N5	C22	1.310240
N6	C22	1.344146
N6	C19	1.314037
C7	H23	1.093321
C7	H24	1.091031
C8	C13	1.397380
C8	C11	1.396709
C9	C14	1.397798
C9	C12	1.396857
C10	H25	1.091798
C10	H26	1.091712
C10	H27	1.091226
C11	C15	1.387885
C11	H28	1.083432
C12	C16	1.388575
C12	H29	1.083181
C13	C17	1.387326
C13	H30	1.083629
C14	C18	1.386477
C14	H31	1.081597
C15	C20	1.380521
C15	H32	1.082083
C16	C21	1.379861
C16	H33	1.082032
C17	C20	1.381074
C17	H34	1.082025
C18	C21	1.381810
C18	H35	1.082137
C19	H36	1.078982
C22	H37	1.078759

Solvation input


CPCM Dielectric	-0.02976221Eh
Parameters:
Epsilon	78.3550
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	-1272.29122305	Eh
Nuclear Repulsion	1875.69250670	Eh
Electronic Energy	-3147.98372976	Eh
One Electron Energy	-5469.96215327	Eh
Two Electron Energy	2321.97842351	Eh
Potential Energy	-2539.99563814	Eh
Kinetic Energy	1267.70441508	Eh
Virial Ratio	2.00361820
Dispersion correction	-0.018443870	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.82385	0.88376	0.05991
y	7.16601	-6.80468	0.36132
z	12.54833	-10.24693	2.30140
μ [Debye]			5.92331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.29122305	Eh
Final Single Point Energy	-1272.30966692
CPCM Dielectric	-0.02976221	Eh
Nuclear Repulsion	1875.6925067	Eh
Dispersion correction	-0.018443870	Eh

Report data

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