flusilazole_CONF38_gas

Title:	flusilazole_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209152
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_CONF38_gas
Si	0.132552	0.438474	1.432300
F	5.308929	-0.686047	-1.369857
F	-4.204866	-3.292631	-0.315784
N	-0.802716	2.342381	-0.394203
N	-2.086971	2.460502	-0.732571
N	-0.806942	2.362863	-2.569355
C	-0.406286	2.218581	0.991919
C	1.738497	0.081125	0.530617
C	-1.199477	-0.750399	0.883564
C	0.392850	0.373558	3.291552
C	1.949874	-1.116957	-0.152582
C	-1.514355	-0.911375	-0.469559
C	2.785717	1.006050	0.552817
C	-1.939643	-1.482643	1.812254
C	3.148933	-1.386888	-0.795426
C	-2.523459	-1.764177	-0.883377
C	3.991667	0.760847	-0.083334
C	-2.953912	-2.343456	1.420909
C	-0.049258	2.280690	-1.501830
C	4.151847	-0.439088	-0.751520
C	-3.229923	-2.467463	0.073840
C	-2.042798	2.471159	-2.044528
H	-1.273858	2.498437	1.589036
H	0.374158	2.951057	1.214484
H	-0.505244	0.650599	3.845730
H	0.692932	-0.623911	3.614974
H	1.186843	1.057408	3.595936
H	1.165603	-1.862815	-0.191424
H	-0.964344	-0.370854	-1.230837
H	2.671133	1.949496	1.075905
H	-1.730541	-1.389705	2.870989
H	3.302646	-2.317573	-1.324885
H	-2.762016	-1.878775	-1.932052
H	4.795767	1.484177	-0.063255
H	-3.522678	-2.907621	2.147517
H	1.024884	2.177099	-1.482311
H	-2.936615	2.561320	-2.641392

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	1.911299
Si1	C10	1.878507
Si1	C8	1.876110
Si1	C9	1.867841
F2	C20	1.334979
F3	C21	1.335374
N4	C7	1.447003
N4	C19	1.341023
N4	N5	1.333325
N5	C22	1.312744
N6	C22	1.347038
N6	C19	1.311658
C7	H24	1.093229
C7	H23	1.089747
C8	C13	1.397372
C8	C11	1.395293
C9	C12	1.398572
C9	C14	1.395167
C10	H27	1.091204
C10	H25	1.091072
C10	H26	1.090686
C11	C15	1.387031
C11	H28	1.083002
C12	C16	1.384488
C12	H29	1.083614
C13	C17	1.385326
C13	H30	1.084823
C14	C18	1.386684
C14	H31	1.083181
C15	C20	1.380612
C15	H32	1.081725
C16	C21	1.382016
C16	H33	1.081555
C17	C20	1.382742
C17	H34	1.081751
C18	C21	1.380636
C18	H35	1.081543
C19	H36	1.079302
C22	H37	1.078557

Total SCF energy

	Value	Units
Total Energy	-1272.27823446	Eh
Nuclear Repulsion	1888.34705439	Eh
Electronic Energy	-3160.62528885	Eh
One Electron Energy	-5494.39859004	Eh
Two Electron Energy	2333.77330120	Eh
Potential Energy	-2539.95975601	Eh
Kinetic Energy	1267.68152156	Eh
Virial Ratio	2.00362608
Dispersion correction	-0.019271605	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.29366	0.36440	0.65806
y	7.45544	-7.48006	-0.02462
z	11.77995	-10.29326	1.48669
μ [Debye]			4.13298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.27823446	Eh
Final Single Point Energy	-1272.29750606
Nuclear Repulsion	1888.34705439	Eh
Dispersion correction	-0.019271605	Eh

Report data

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