flusilazole_CONF8_gas

Title:	flusilazole_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437318
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_CONF8_gas
Si	-0.568002	0.343176	0.791611
F	4.851215	-0.397479	-1.640275
F	-3.761828	-4.721736	0.524288
N	-0.489276	2.774124	-0.536120
N	-0.098175	3.532873	0.489358
N	0.924346	4.186949	-1.393380
C	-1.384812	1.659183	-0.335381
C	1.141499	0.061082	0.080868
C	-1.577062	-1.233295	0.660127
C	-0.496480	0.925323	2.570029
C	1.375970	-0.927507	-0.877106
C	-1.051213	-2.437806	1.135977
C	2.208531	0.891390	0.432742
C	-2.871018	-1.257173	0.138942
C	2.622065	-1.092760	-1.462069
C	-1.775798	-3.617808	1.094771
C	3.461109	0.747744	-0.142201
C	-3.617782	-2.425248	0.087852
C	0.137111	3.170614	-1.649804
C	3.646566	-0.247553	-1.082217
C	-3.053893	-3.589889	0.569177
C	0.744732	4.369645	-0.073212
H	-1.590082	1.221667	-1.314441
H	-2.333729	2.030529	0.057833
H	0.029527	1.874118	2.665011
H	-1.503205	1.070342	2.964522
H	-0.000569	0.187091	3.201818
H	0.574855	-1.593091	-1.176745
H	-0.047079	-2.466661	1.543907
H	2.067746	1.678244	1.163638
H	-3.326969	-0.349839	-0.239599
H	2.798059	-1.863502	-2.200560
H	-1.359169	-4.545689	1.463277
H	4.280647	1.399100	0.129936
H	-4.620609	-2.433595	-0.317750
H	-0.007382	2.696719	-2.608376
H	1.241956	5.141560	0.493307

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	1.872640
Si1	C7	1.915506
Si1	C9	1.876366
Si1	C8	1.872732
F2	C20	1.336071
F3	C21	1.335764
N4	N5	1.334266
N4	C7	1.444083
N4	C19	1.337855
N5	C22	1.314216
N6	C22	1.344798
N6	C19	1.310889
C7	H24	1.092226
C7	H23	1.091840
C8	C13	1.397063
C8	C11	1.396424
C9	C12	1.397783
C9	C14	1.395180
C10	H26	1.090940
C10	H25	1.088998
C10	H27	1.090904
C11	C15	1.386450
C11	H28	1.083776
C12	H29	1.084216
C12	C16	1.385325
C13	H30	1.083129
C13	C17	1.385693
C14	H31	1.083716
C14	C18	1.387323
C15	C20	1.381400
C15	H32	1.081844
C16	C21	1.382228
C16	H33	1.081822
C17	C20	1.381536
C17	H34	1.081650
C18	C21	1.380592
C18	H35	1.081778
C19	H36	1.079034
C22	H37	1.078901

Total SCF energy

	Value	Units
Total Energy	-1272.27979308	Eh
Nuclear Repulsion	1867.58494883	Eh
Electronic Energy	-3139.86474191	Eh
One Electron Energy	-5453.02336780	Eh
Two Electron Energy	2313.15862589	Eh
Potential Energy	-2539.96267373	Eh
Kinetic Energy	1267.68288065	Eh
Virial Ratio	2.00362623
Dispersion correction	-0.018687148	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.52661	3.73647	-0.79014
y	8.44888	-9.05537	-0.60649
z	6.42626	-6.24461	0.18164
μ [Debye]			2.57355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.27979308	Eh
Final Single Point Energy	-1272.29848023
Nuclear Repulsion	1867.58494883	Eh
Dispersion correction	-0.018687148	Eh

Report data

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