flusilazole_CONF2_gas

Title:	flusilazole_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209163
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_CONF2_gas
Si	-0.551500	0.408047	0.807858
F	4.839113	-0.457552	-1.640138
F	-3.732106	-4.671713	0.977484
N	-0.538796	2.680022	-0.784408
N	0.037326	3.450606	0.139322
N	0.740495	4.035187	-1.905001
C	-1.425507	1.605749	-0.406191
C	1.146591	0.089643	0.089923
C	-1.548809	-1.182936	0.816659
C	-0.463613	1.137072	2.530486
C	2.256293	0.824506	0.511119
C	-0.948513	-2.398598	1.153746
C	1.331656	-0.835386	-0.940065
C	-2.917334	-1.195250	0.541153
C	3.504959	0.648183	-0.063975
C	-1.672757	-3.578894	1.211923
C	2.570678	-1.028894	-1.530199
C	-3.664005	-2.362548	0.592253
C	-0.102893	3.036091	-1.997820
C	3.639911	-0.278858	-1.078962
C	-3.024447	-3.539671	0.928107
C	0.791688	4.251740	-0.578541
H	-1.697446	1.065656	-1.315366
H	-2.347122	2.025748	0.005006
H	0.080672	0.477923	3.208342
H	0.017907	2.114002	2.528347
H	-1.466373	1.266904	2.939693
H	2.152698	1.559226	1.299463
H	0.112636	-2.436012	1.371294
H	0.495857	-1.428783	-1.293069
H	-3.432650	-0.278157	0.279430
H	4.360353	1.222971	0.264569
H	-1.199085	-4.516199	1.471574
H	2.708596	-1.747773	-2.326731
H	-4.723862	-2.362147	0.375636
H	-0.421233	2.547614	-2.905804
H	1.398499	5.019734	-0.125142

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	1.916323
Si1	C9	1.877746
Si1	C10	1.872605
Si1	C8	1.870916
F2	C20	1.336015
F3	C21	1.335941
N4	C7	1.443387
N4	C19	1.337597
N4	N5	1.333789
N5	C22	1.313851
N6	C22	1.344995
N6	C19	1.310768
C7	H24	1.093095
C7	H23	1.091902
C8	C13	1.396711
C8	C11	1.396019
C9	C12	1.397074
C9	C14	1.396036
C10	H25	1.090969
C10	H27	1.090795
C10	H26	1.089155
C11	C15	1.385998
C11	H28	1.082604
C12	C16	1.386006
C12	H29	1.083865
C13	C17	1.385958
C13	H30	1.084109
C14	C18	1.386619
C14	H31	1.084024
C15	C20	1.381237
C15	H32	1.081675
C16	C21	1.381722
C16	H33	1.081815
C17	C20	1.381821
C17	H34	1.081791
C18	C21	1.381105
C18	H35	1.081767
C19	H36	1.079067
C22	H37	1.078705

Total SCF energy

	Value	Units
Total Energy	-1272.27973827	Eh
Nuclear Repulsion	1867.23032530	Eh
Electronic Energy	-3139.51006357	Eh
One Electron Energy	-5452.38910310	Eh
Two Electron Energy	2312.87903953	Eh
Potential Energy	-2539.96420759	Eh
Kinetic Energy	1267.68446932	Eh
Virial Ratio	2.00362493
Dispersion correction	-0.018512269	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.65375	3.86081	-0.79294
y	8.91126	-9.44291	-0.53165
z	5.91299	-5.60575	0.30724
μ [Debye]			2.54916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.27973827	Eh
Final Single Point Energy	-1272.29825054
Nuclear Repulsion	1867.2303253	Eh
Dispersion correction	-0.018512269	Eh

Report data

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