flusilazole_CONF69_gas

Title:	flusilazole_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437319
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_CONF69_gas
Si	-0.570616	0.373333	0.643646
F	5.255028	-0.134289	-0.633448
F	-3.282322	-4.955807	0.169870
N	-0.719092	2.658742	-0.977886
N	-0.105796	3.319900	0.004785
N	0.157934	4.403607	-1.935782
C	-1.414959	1.423209	-0.715739
C	1.248525	0.229226	0.237954
C	-1.398620	-1.309544	0.509040
C	-0.862545	1.081567	2.352302
C	1.700060	0.179172	-1.082096
C	-2.707308	-1.494634	0.961969
C	2.204439	0.153042	1.251514
C	-0.750756	-2.407403	-0.058992
C	3.046184	0.057402	-1.388774
C	-3.353036	-2.715870	0.852063
C	3.556134	0.028289	0.970929
C	-1.375075	-3.640226	-0.178803
C	-0.551256	3.319631	-2.129881
C	3.954700	-0.016710	-0.350624
C	-2.670867	-3.772558	0.279398
C	0.405034	4.358855	-0.612914
H	-1.459010	0.846597	-1.642048
H	-2.452508	1.627768	-0.433484
H	-0.488320	0.413308	3.129067
H	-0.376120	2.050105	2.453669
H	-1.926683	1.227233	2.544926
H	0.996196	0.239141	-1.904262
H	-3.246772	-0.673826	1.421543
H	1.899705	0.196131	2.290059
H	0.269231	-2.309829	-0.410969
H	3.388261	0.026656	-2.414518
H	-4.365815	-2.850723	1.207567
H	4.290550	-0.028432	1.763141
H	-0.863769	-4.487384	-0.616212
H	-0.956664	2.977673	-3.070015
H	0.977976	5.107585	-0.089206

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	1.872518
Si1	C7	1.913918
Si1	C9	1.880368
Si1	C8	1.869392
F2	C20	1.335914
F3	C21	1.336395
N4	C19	1.338669
N4	C7	1.442045
N4	N5	1.333756
N5	C22	1.312222
N6	C19	1.309820
N6	C22	1.346492
C7	H24	1.094541
C7	H23	1.092003
C8	C13	1.395306
C8	C11	1.396038
C9	C12	1.397164
C9	C14	1.395594
C10	H27	1.091198
C10	H26	1.088554
C10	H25	1.090861
C11	C15	1.385976
C11	H28	1.083964
C12	H29	1.084415
C12	C16	1.385807
C13	H30	1.083188
C13	C17	1.386135
C14	C18	1.387077
C14	H31	1.083412
C15	H32	1.081717
C15	C20	1.381539
C16	C21	1.381987
C16	H33	1.081799
C17	C20	1.381080
C17	H34	1.081750
C18	C21	1.380774
C18	H35	1.081867
C19	H36	1.079418
C22	H37	1.078485

Total SCF energy

	Value	Units
Total Energy	-1272.27956914	Eh
Nuclear Repulsion	1856.04870943	Eh
Electronic Energy	-3128.32827857	Eh
One Electron Energy	-5430.06092566	Eh
Two Electron Energy	2301.73264709	Eh
Potential Energy	-2539.96528392	Eh
Kinetic Energy	1267.68571479	Eh
Virial Ratio	2.00362381
Dispersion correction	-0.018002112	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.62371	5.92513	-0.69859
y	8.48771	-8.99513	-0.50742
z	4.97920	-4.75666	0.22254
μ [Debye]			2.26637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.27956914	Eh
Final Single Point Energy	-1272.29757125
Nuclear Repulsion	1856.04870943	Eh
Dispersion correction	-0.018002112	Eh

Report data

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