flusilazole_CONF23_gas

Title:	flusilazole_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209159
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_CONF23_gas
Si	0.025356	0.551714	0.381107
F	5.750347	-1.186386	-0.031505
F	-3.465283	-4.307310	0.037938
N	-1.192097	2.740141	-0.957684
N	-2.392689	2.452466	-0.454689
N	-2.270231	4.630365	-0.949721
C	-0.183522	1.721714	-1.129239
C	1.814484	-0.015296	0.281430
C	-1.078917	-0.957604	0.239598
C	-0.264130	1.522170	1.958369
C	2.743691	0.300293	1.272606
C	-2.433448	-0.860419	-0.093641
C	2.269326	-0.745297	-0.820771
C	-0.565739	-2.229048	0.507723
C	4.072121	-0.089792	1.179836
C	-3.242817	-1.982982	-0.165117
C	3.591145	-1.142973	-0.938559
C	-1.359822	-3.364339	0.444012
C	-1.135891	4.045000	-1.248103
C	4.473994	-0.805647	0.070248
C	-2.690280	-3.220164	0.105208
C	-3.007443	3.613382	-0.469880
H	0.769048	2.228040	-1.295289
H	-0.393897	1.144384	-2.033961
H	-1.303646	1.841970	2.022663
H	-0.054556	0.911427	2.837678
H	0.360114	2.415977	2.011431
H	2.435977	0.861503	2.146436
H	-2.868112	0.109514	-0.299437
H	1.578835	-1.026162	-1.608336
H	0.478063	-2.350134	0.770973
H	4.784376	0.156369	1.955779
H	-4.289601	-1.900244	-0.425876
H	3.933649	-1.708384	-1.794788
H	-0.953050	-4.344843	0.652303
H	-0.261282	4.517748	-1.668084
H	-4.021253	3.725372	-0.119010

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	1.921894
Si1	C8	1.879472
Si1	C9	1.875496
Si1	C10	1.874391
F2	C20	1.335812
F3	C21	1.336803
N4	C7	1.443554
N4	C19	1.337968
N4	N5	1.333110
N5	C22	1.313727
N6	C22	1.344613
N6	C19	1.310882
C7	H24	1.093659
C7	H23	1.091480
C8	C13	1.398081
C8	C11	1.394795
C9	C12	1.398302
C9	C14	1.397073
C10	H27	1.091507
C10	H26	1.090923
C10	H25	1.089495
C11	C15	1.387623
C11	H28	1.083154
C12	C16	1.385761
C12	H29	1.082615
C13	C17	1.385361
C13	H30	1.084399
C14	C18	1.386908
C14	H31	1.083275
C15	C20	1.380267
C15	H32	1.081661
C16	C21	1.381663
C16	H33	1.081942
C17	C20	1.382354
C17	H34	1.081724
C18	C21	1.380468
C18	H35	1.081775
C19	H36	1.079266
C22	H37	1.078639

Total SCF energy

	Value	Units
Total Energy	-1272.28050977	Eh
Nuclear Repulsion	1836.65969379	Eh
Electronic Energy	-3108.94020356	Eh
One Electron Energy	-5391.21195109	Eh
Two Electron Energy	2282.27174753	Eh
Potential Energy	-2539.95962131	Eh
Kinetic Energy	1267.67911154	Eh
Virial Ratio	2.00362978
Dispersion correction	-0.017566910	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.90549	2.71394	0.80845
y	11.10402	-11.10773	-0.00371
z	3.10011	-3.13229	-0.03218
μ [Debye]			2.05656

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.28050977	Eh
Final Single Point Energy	-1272.29807668
Nuclear Repulsion	1836.65969379	Eh
Dispersion correction	-0.017566910	Eh

Report data

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