flusilazole_CONF4_gas

Title:	flusilazole_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437326
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_CONF4_gas
Si	0.393719	0.676618	0.690613
F	5.846987	-1.524302	-0.475131
F	-3.897669	-3.302017	-0.560034
N	-1.344535	2.459185	-0.535222
N	-1.964755	2.832267	0.585465
N	-3.420412	2.748956	-1.114858
C	0.057592	2.116290	-0.528339
C	2.090317	-0.012260	0.277152
C	-0.918973	-0.611053	0.342921
C	0.340654	1.267637	2.466770
C	2.448563	-1.300265	0.683985
C	-0.754353	-1.556875	-0.671344
C	3.054756	0.742718	-0.392020
C	-2.129278	-0.608380	1.039550
C	3.709041	-1.819990	0.436607
C	-1.750039	-2.469357	-0.983694
C	4.323360	0.245676	-0.651334
C	-3.139483	-1.509665	0.743330
C	-2.227968	2.406402	-1.538305
C	4.629231	-1.033167	-0.229808
C	-2.930833	-2.427846	-0.267421
C	-3.206521	2.999565	0.188785
H	0.645340	3.009204	-0.301412
H	0.325384	1.803136	-1.539393
H	1.141550	1.984179	2.654426
H	-0.601369	1.763312	2.696860
H	0.477713	0.436430	3.159800
H	1.728925	-1.923807	1.202044
H	0.172589	-1.594898	-1.232058
H	2.829754	1.749242	-0.725345
H	-2.300425	0.114156	1.827613
H	3.975943	-2.819178	0.753972
H	-1.614956	-3.201292	-1.768777
H	5.063370	0.839204	-1.171280
H	-4.076221	-1.499375	1.284076
H	-1.962069	2.117534	-2.543406
H	-3.981572	3.317484	0.868504

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	1.916111
Si1	C10	1.872659
Si1	C8	1.877218
Si1	C9	1.871402
F2	C20	1.335787
F3	C21	1.335878
N4	C7	1.443463
N4	C19	1.337690
N4	N5	1.334092
N5	C22	1.314278
N6	C22	1.344634
N6	C19	1.310944
C7	H23	1.092812
C7	H24	1.091791
C8	C11	1.397430
C8	C13	1.395681
C9	C14	1.396473
C9	C12	1.396572
C10	H27	1.090862
C10	H25	1.090909
C10	H26	1.089056
C11	C15	1.385682
C11	H28	1.084006
C12	C16	1.386209
C12	H29	1.084005
C13	H30	1.083892
C13	C17	1.386957
C14	H31	1.082771
C14	C18	1.385848
C15	H32	1.081820
C15	C20	1.382009
C16	C21	1.381682
C16	H33	1.081819
C17	C20	1.380826
C17	H34	1.081774
C18	C21	1.381379
C18	H35	1.081661
C19	H36	1.079062
C22	H37	1.078793

Total SCF energy

	Value	Units
Total Energy	-1272.27979529	Eh
Nuclear Repulsion	1866.52531308	Eh
Electronic Energy	-3138.80510837	Eh
One Electron Energy	-5450.95000037	Eh
Two Electron Energy	2312.14489200	Eh
Potential Energy	-2539.96249862	Eh
Kinetic Energy	1267.68270333	Eh
Virial Ratio	2.00362637
Dispersion correction	-0.018532873	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.11034	1.11539	1.00505
y	10.07268	-10.05190	0.02078
z	5.72012	-5.69236	0.02777
μ [Debye]			2.55615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.27979529	Eh
Final Single Point Energy	-1272.29832816
Nuclear Repulsion	1866.52531308	Eh
Dispersion correction	-0.018532873	Eh

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