flusilazole_CONF15_gas

Title:	flusilazole_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437331
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_CONF15_gas
Si	-0.131742	0.557424	1.281809
F	5.068609	-0.516019	-1.476933
F	-3.910122	-4.034697	0.599032
N	-0.722408	2.447562	-0.714774
N	-0.936835	1.435314	-1.555356
N	-0.464896	3.298851	-2.698945
C	-0.813150	2.251985	0.710557
C	1.496726	0.215130	0.427524
C	-1.340084	-0.844089	1.001269
C	0.144160	0.748528	3.135967
C	2.693982	0.742793	0.912860
C	-2.550029	-0.713075	0.320647
C	1.550045	-0.569943	-0.726021
C	-1.028058	-2.097686	1.533939
C	3.904193	0.506366	0.278917
C	-3.424478	-1.780655	0.183134
C	2.748013	-0.823238	-1.374089
C	-1.881898	-3.180836	1.403123
C	-0.441128	3.553402	-1.413968
C	3.907949	-0.276792	-0.858969
C	-3.074415	-2.999579	0.729126
C	-0.774486	1.989729	-2.734138
H	-1.846114	2.389876	1.045490
H	-0.222595	3.031180	1.197381
H	0.844343	1.550274	3.376779
H	-0.792712	0.967888	3.650241
H	0.542520	-0.168478	3.571908
H	2.699381	1.350883	1.810146
H	-2.818339	0.230026	-0.135425
H	0.638500	-0.991060	-1.130318
H	-0.091823	-2.247152	2.060294
H	4.829359	0.917987	0.659566
H	-4.361047	-1.671721	-0.347214
H	2.784701	-1.433531	-2.266612
H	-1.629941	-4.148797	1.815071
H	-0.225709	4.504843	-0.952381
H	-0.878475	1.426868	-3.648220

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	1.884289
Si1	C8	1.870528
Si1	C7	1.913683
Si1	C9	1.871639
F2	C20	1.336503
F3	C21	1.336712
N4	C19	1.338235
N4	C7	1.441545
N4	N5	1.333118
N5	C22	1.312730
N6	C19	1.310163
N6	C22	1.345691
C7	H23	1.094627
C7	H24	1.092199
C8	C13	1.396370
C8	C11	1.395493
C9	C14	1.397356
C9	C12	1.394410
C10	H25	1.091349
C10	H27	1.090704
C10	H26	1.091020
C11	C15	1.386504
C11	H28	1.083939
C12	H29	1.081403
C12	C16	1.386830
C13	C17	1.385380
C13	H30	1.082455
C14	C18	1.385413
C14	H31	1.084401
C15	H32	1.081784
C15	C20	1.381353
C16	C21	1.380734
C16	H33	1.081803
C17	C20	1.381812
C17	H34	1.081851
C18	C21	1.381746
C18	H35	1.081726
C19	H36	1.079216
C22	H37	1.078505

Total SCF energy

	Value	Units
Total Energy	-1272.27888533	Eh
Nuclear Repulsion	1877.31343035	Eh
Electronic Energy	-3149.59231568	Eh
One Electron Energy	-5472.85744444	Eh
Two Electron Energy	2323.26512876	Eh
Potential Energy	-2539.96558367	Eh
Kinetic Energy	1267.68669834	Eh
Virial Ratio	2.00362249
Dispersion correction	-0.018385439	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.62865	1.55424	-0.07441
y	9.72787	-9.21396	0.51391
z	10.64543	-9.28713	1.35830
μ [Debye]			3.69623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.27888533	Eh
Final Single Point Energy	-1272.29727077
Nuclear Repulsion	1877.31343035	Eh
Dispersion correction	-0.018385439	Eh

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