flusilazole_CONF12_gas

Title:	flusilazole_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209171
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_CONF12_gas
Si	0.002584	0.399139	1.313500
F	5.247218	-0.727992	-1.341139
F	-4.087346	-3.721573	-0.153184
N	-0.784490	2.559472	-0.329349
N	-0.683048	1.648596	-1.297775
N	-1.183890	3.644556	-2.172083
C	-0.589561	2.198222	1.052963
C	1.620348	0.079398	0.430639
C	-1.285237	-0.874619	0.839273
C	0.291064	0.309925	3.175048
C	2.101697	-1.227341	0.332892
C	-1.364602	-1.388081	-0.457714
C	2.410523	1.101600	-0.094309
C	-2.186945	-1.362488	1.786230
C	3.321252	-1.512789	-0.261545
C	-2.301703	-2.348666	-0.800228
C	3.634266	0.842090	-0.691182
C	-3.139836	-2.317636	1.464041
C	-1.086017	3.747472	-0.870623
C	4.069765	-0.466773	-0.764535
C	-3.178856	-2.796093	0.169715
C	-0.930896	2.338477	-2.384854
H	-1.526421	2.322981	1.603843
H	0.133766	2.879765	1.509561
H	0.591447	-0.695105	3.474049
H	1.094454	0.985673	3.472325
H	-0.591414	0.576227	3.759520
H	1.513257	-2.052224	0.718597
H	-0.685988	-1.026011	-1.218069
H	2.074769	2.130631	-0.054753
H	-2.155151	-1.002005	2.807437
H	3.685049	-2.528744	-0.337151
H	-2.356107	-2.744151	-1.805700
H	4.238964	1.640066	-1.100809
H	-3.836666	-2.688527	2.203477
H	-1.221548	4.644576	-0.285962
H	-0.924475	1.885032	-3.363186

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	1.911862
Si1	C10	1.885879
Si1	C9	1.872387
Si1	C8	1.870518
F2	C20	1.336826
F3	C21	1.336462
N4	C7	1.441973
N4	C19	1.339866
N4	N5	1.333355
N5	C22	1.311147
N6	C22	1.347264
N6	C19	1.309186
C7	H23	1.093956
C7	H24	1.093702
C8	C11	1.396001
C8	C13	1.394577
C9	C12	1.397182
C9	C14	1.395644
C10	H27	1.091463
C10	H26	1.091075
C10	H25	1.090741
C11	C15	1.386416
C11	H28	1.084187
C12	C16	1.384990
C12	H29	1.081550
C13	C17	1.386055
C13	H30	1.083144
C14	C18	1.387125
C14	H31	1.083431
C15	C20	1.381094
C15	H32	1.081771
C16	C21	1.382164
C16	H33	1.081824
C17	C20	1.381363
C17	H34	1.081767
C18	C21	1.380479
C18	H35	1.081618
C19	H36	1.079348
C22	H37	1.078326

Total SCF energy

	Value	Units
Total Energy	-1272.27841198	Eh
Nuclear Repulsion	1873.23241210	Eh
Electronic Energy	-3145.51082408	Eh
One Electron Energy	-5464.67691487	Eh
Two Electron Energy	2319.16609079	Eh
Potential Energy	-2539.96297389	Eh
Kinetic Energy	1267.68456191	Eh
Virial Ratio	2.00362381
Dispersion correction	-0.018284506	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.12097	1.15057	0.02960
y	8.32489	-7.96889	0.35600
z	11.89477	-10.53174	1.36303
μ [Debye]			3.58155

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.27841198	Eh
Final Single Point Energy	-1272.29669649
Nuclear Repulsion	1873.2324121	Eh
Dispersion correction	-0.018284506	Eh

Report data

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