flusilazole_CONF49_gas

Title:	flusilazole_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437324
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_CONF49_gas
Si	-0.456188	0.379170	0.743996
F	5.020099	-0.459577	-1.544174
F	-3.501624	-4.783737	0.911411
N	-0.868976	2.711031	-0.818532
N	-0.403679	3.549309	0.108877
N	-0.066303	4.395427	-1.937318
C	-1.488044	1.459198	-0.455361
C	1.251878	0.112993	0.016057
C	-1.392439	-1.247592	0.804466
C	-0.373366	1.150521	2.447645
C	2.109380	1.192305	-0.221571
C	-1.853434	-1.779384	2.009312
C	1.724044	-1.166233	-0.284468
C	-1.673825	-1.961753	-0.363945
C	3.377591	1.010311	-0.748881
C	-2.564410	-2.969469	2.058943
C	2.991465	-1.371455	-0.809296
C	-2.381029	-3.152814	-0.341510
C	-0.659159	3.229949	-2.033598
C	3.797831	-0.274282	-1.036536
C	-2.817197	-3.637430	0.877468
C	0.066846	4.546279	-0.607841
H	-1.658498	0.899054	-1.376583
H	-2.473535	1.651282	-0.021866
H	0.188773	0.520614	3.138586
H	0.118219	2.120961	2.400405
H	-1.367427	1.313644	2.866791
H	1.795769	2.201852	0.013983
H	-1.658941	-1.261171	2.940241
H	1.099653	-2.032210	-0.102085
H	-1.328850	-1.593028	-1.323944
H	4.032080	1.851820	-0.932478
H	-2.917729	-3.372794	2.998486
H	3.349399	-2.366946	-1.035754
H	-2.592612	-3.698586	-1.251278
H	-0.950123	2.731732	-2.945586
H	0.520039	5.411030	-0.148787

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	1.871967
Si1	C8	1.875696
Si1	C7	1.915632
Si1	C9	1.877918
F2	C20	1.336402
F3	C21	1.335519
N4	C7	1.442991
N4	C19	1.337791
N4	N5	1.333904
N5	C22	1.314925
N6	C22	1.344617
N6	C19	1.311140
C7	H24	1.093621
C7	H23	1.091543
C8	C13	1.396308
C8	C11	1.398818
C9	C14	1.397994
C9	C12	1.395340
C10	H26	1.088872
C10	H25	1.090955
C10	H27	1.091077
C11	H28	1.083062
C11	C15	1.385473
C12	H29	1.083052
C12	C16	1.387174
C13	H30	1.083071
C13	C17	1.387053
C14	H31	1.084695
C14	C18	1.385376
C15	C20	1.381856
C15	H32	1.081758
C16	C21	1.380564
C16	H33	1.081779
C17	C20	1.380454
C17	H34	1.081851
C18	C21	1.382390
C18	H35	1.081810
C19	H36	1.079167
C22	H37	1.078846

Total SCF energy

	Value	Units
Total Energy	-1272.28097612	Eh
Nuclear Repulsion	1851.20440772	Eh
Electronic Energy	-3123.48538384	Eh
One Electron Energy	-5420.18452734	Eh
Two Electron Energy	2296.69914349	Eh
Potential Energy	-2539.95705008	Eh
Kinetic Energy	1267.67607396	Eh
Virial Ratio	2.00363255
Dispersion correction	-0.017989762	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.79370	4.11946	-0.67424
y	8.75682	-9.40202	-0.64519
z	5.70455	-5.39969	0.30486
μ [Debye]			2.49538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.28097612	Eh
Final Single Point Energy	-1272.29896588
Nuclear Repulsion	1851.20440772	Eh
Dispersion correction	-0.017989762	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License