flusilazole_CONF18_gas

Title:	flusilazole_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209165
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_CONF18_gas
Si	-0.539522	0.365866	0.747027
F	5.012875	-0.590377	-1.291755
F	-3.821399	-4.644767	0.492977
N	-0.567829	2.767971	-0.714053
N	-0.272656	3.617384	0.271745
N	0.709978	4.269513	-1.633116
C	-1.370249	1.592914	-0.468560
C	1.198168	0.044948	0.121121
C	-1.566558	-1.202458	0.668840
C	-0.527320	1.072580	2.480768
C	1.590980	-1.204483	-0.361662
C	-1.897555	-1.792643	-0.554300
C	2.149608	1.070303	0.117873
C	-2.030486	-1.824579	1.828994
C	2.873646	-1.430423	-0.839074
C	-2.655141	-2.950464	-0.627468
C	3.434892	0.867950	-0.357463
C	-2.789586	-2.984310	1.783093
C	0.030606	3.167471	-1.841850
C	3.775359	-0.384729	-0.831504
C	-3.090246	-3.528785	0.550247
C	0.490877	4.504591	-0.327453
H	-1.534983	1.102471	-1.429620
H	-2.352082	1.900332	-0.101877
H	-1.538624	1.242144	2.852721
H	-0.013231	0.411518	3.179396
H	-0.018039	2.035328	2.492936
H	0.890511	-2.030894	-0.362872
H	-1.554991	-1.350873	-1.483756
H	1.897571	2.053256	0.498005
H	-1.799683	-1.403302	2.799743
H	3.170749	-2.402885	-1.208592
H	-2.906276	-3.398898	-1.579451
H	4.161501	1.669261	-0.361042
H	-3.143532	-3.459083	2.688452
H	-0.052877	2.632897	-2.775312
H	0.899229	5.351096	0.202025

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	1.916613
Si1	C9	1.876315
Si1	C8	1.874650
Si1	C10	1.872285
F2	C20	1.336251
F3	C21	1.335395
N4	C7	1.443920
N4	C19	1.337778
N4	N5	1.334327
N5	C22	1.314974
N6	C22	1.344627
N6	C19	1.311340
C7	H24	1.092226
C7	H23	1.091471
C8	C13	1.398786
C8	C11	1.395872
C9	C12	1.397837
C9	C14	1.395787
C10	H25	1.090796
C10	H26	1.090583
C10	H27	1.089219
C11	C15	1.387157
C11	H28	1.083334
C12	C16	1.385583
C12	H29	1.084619
C13	C17	1.385224
C13	H30	1.083614
C14	C18	1.386837
C14	H31	1.083096
C15	C20	1.380804
C15	H32	1.081895
C16	C21	1.382311
C16	H33	1.081866
C17	C20	1.381969
C17	H34	1.081699
C18	C21	1.380854
C18	H35	1.081833
C19	H36	1.078930
C22	H37	1.078735

Total SCF energy

	Value	Units
Total Energy	-1272.28082274	Eh
Nuclear Repulsion	1858.68168494	Eh
Electronic Energy	-3130.96250768	Eh
One Electron Energy	-5435.11616010	Eh
Two Electron Energy	2304.15365242	Eh
Potential Energy	-2539.95604493	Eh
Kinetic Energy	1267.67522219	Eh
Virial Ratio	2.00363311
Dispersion correction	-0.018362735	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.61702	3.85008	-0.76693
y	8.79372	-9.45542	-0.66171
z	5.82788	-5.60363	0.22425
μ [Debye]			2.63702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.28082274	Eh
Final Single Point Energy	-1272.29918547
Nuclear Repulsion	1858.68168494	Eh
Dispersion correction	-0.018362735	Eh

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