flusilazole_CONF9_gas

Title:	flusilazole_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437317
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_CONF9_gas
Si	-0.544393	0.415311	0.784459
F	4.950711	-0.523582	-1.386410
F	-3.803503	-4.619300	0.891267
N	-0.564677	2.665711	-0.859421
N	0.155070	3.318501	0.054030
N	0.534610	4.170470	-1.980774
C	-1.413029	1.561670	-0.482240
C	1.177231	0.089801	0.133869
C	-1.549815	-1.172602	0.787558
C	-0.533605	1.167634	2.498937
C	2.308152	0.558760	0.801951
C	-2.943504	-1.127018	0.879125
C	1.369097	-0.588491	-1.072108
C	-0.948925	-2.431341	0.739443
C	3.584777	0.355127	0.301343
C	-3.713361	-2.278618	0.914119
C	2.634553	-0.800879	-1.595033
C	-1.697382	-3.598792	0.774734
C	-0.323900	3.184277	-2.069103
C	3.725363	-0.322859	-0.893637
C	-3.071962	-3.501518	0.860001
C	0.796495	4.213198	-0.661805
H	-1.644143	0.988704	-1.382289
H	-2.364490	1.940770	-0.097528
H	-0.035012	2.135425	2.504140
H	-1.553543	1.318774	2.856208
H	-0.039732	0.508468	3.214283
H	2.200298	1.101990	1.732283
H	-3.457640	-0.173258	0.928625
H	0.516768	-0.970155	-1.623682
H	0.129222	-2.513804	0.672776
H	4.457774	0.721248	0.824809
H	-4.791882	-2.232061	0.984156
H	2.775936	-1.325680	-2.530411
H	-1.221983	-4.569820	0.736946
H	-0.787683	2.816483	-2.971543
H	1.478716	4.917857	-0.212899

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	1.872309
Si1	C7	1.916558
Si1	C9	1.879455
Si1	C8	1.869014
F2	C20	1.335886
F3	C21	1.336251
N4	C19	1.337989
N4	C7	1.442523
N4	N5	1.333628
N5	C22	1.313137
N6	C19	1.310503
N6	C22	1.345395
C7	H24	1.094074
C7	H23	1.091692
C8	C13	1.396880
C8	C11	1.394718
C9	C14	1.395639
C9	C12	1.397437
C10	H26	1.091219
C10	H27	1.090931
C10	H25	1.088688
C11	H28	1.082704
C11	C15	1.386307
C12	H29	1.084640
C12	C16	1.385672
C13	C17	1.385618
C13	H30	1.084604
C14	C18	1.387219
C14	H31	1.083349
C15	C20	1.381089
C15	H32	1.081751
C16	C21	1.381957
C16	H33	1.081795
C17	H34	1.081821
C17	C20	1.382145
C18	C21	1.380653
C18	H35	1.081817
C19	H36	1.079243
C22	H37	1.078650

Total SCF energy

	Value	Units
Total Energy	-1272.27964916	Eh
Nuclear Repulsion	1861.87681423	Eh
Electronic Energy	-3134.15646340	Eh
One Electron Energy	-5441.74089920	Eh
Two Electron Energy	2307.58443580	Eh
Potential Energy	-2539.96527188	Eh
Kinetic Energy	1267.68562272	Eh
Virial Ratio	2.00362395
Dispersion correction	-0.018171391	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.97224	4.21218	-0.76007
y	8.99826	-9.45915	-0.46089
z	5.59708	-5.29258	0.30450
μ [Debye]			2.38826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.27964916	Eh
Final Single Point Energy	-1272.29782055
Nuclear Repulsion	1861.87681423	Eh
Dispersion correction	-0.018171391	Eh

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