Flusilazole_0a

Title:	Flusilazole_0a
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285320
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C16H16F2N3Si
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
Flusilazole_0a
C	0.269224	-1.620297	2.261975
Si	0.428289	-0.725311	0.640702
C	-0.216131	-1.897947	-0.761325
N	-1.674242	-1.940053	-0.815003
C	-2.481431	-1.082243	-1.392912
N	-3.726245	-1.460189	-1.084214
C	-3.614794	-2.558862	-0.288192
N	-2.366350	-2.862956	-0.110681
C	-0.751115	0.726720	0.531500
C	-1.938314	0.738741	1.270855
C	-2.893239	1.729891	1.101690
C	-2.650687	2.725336	0.173034
F	-3.566685	3.676092	-0.006475
C	-1.483708	2.768602	-0.568026
C	-0.542393	1.768886	-0.377525
C	2.181683	-0.302887	0.200426
C	2.577262	-0.011802	-1.109257
C	3.881834	0.331721	-1.415974
C	4.805822	0.383950	-0.388726
F	6.063828	0.712824	-0.673140
C	4.465553	0.103308	0.920585
C	3.154289	-0.238606	1.202911
H	-0.732222	-2.031095	2.399314
H	0.473255	-0.956993	3.103487
H	0.972064	-2.453104	2.309660
H	0.120455	-2.922712	-0.618258
H	0.134812	-1.563751	-1.736788
H	-2.195739	-0.229182	-1.985555
H	-4.449401	-3.098883	0.126322
H	-2.126704	-0.032946	2.009477
H	-3.802590	1.754316	1.687359
H	-1.319599	3.582566	-1.261303
H	0.381886	1.817550	-0.942459
H	1.862582	-0.049894	-1.924723
H	4.192333	0.555095	-2.427348
H	5.220505	0.153267	1.693075
H	2.893482	-0.460086	2.231108
H	-4.573319	-1.000113	-1.376921

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	Si2	1.858717
C1	H23	1.091105
C1	H25	1.090791
C1	H24	1.090754
Si2	C3	1.938049
Si2	C9	1.873850
Si2	C16	1.856522
C3	N4	1.459706
C3	H27	1.089209
C3	H26	1.088072
N4	N8	1.351604
N4	C5	1.312010
C5	N6	1.337049
C5	H28	1.077292
N6	C7	1.361306
N6	H38	1.007413
C7	N8	1.297149
C7	H29	1.077039
C9	C10	1.398654
C9	C15	1.398571
C10	C11	1.386678
C10	H30	1.084691
C11	C12	1.382803
C11	H31	1.081908
C12	C14	1.383070
C12	F13	1.332371
C14	C15	1.386289
C14	H32	1.081713
C15	H33	1.084348
C16	C17	1.398743
C16	C22	1.398238
C17	C18	1.383471
C17	H34	1.084990
C18	C19	1.382650
C18	H35	1.081288
C19	C21	1.381607
C19	F20	1.331025
C21	C22	1.384206
C21	H36	1.081291
C22	H37	1.083634

Total SCF energy

	Value	Units
Total Energy	-1272.65440484	Eh
Nuclear Repulsion	1883.45656493	Eh
Electronic Energy	-3156.11096977	Eh
One Electron Energy	-5464.21918196	Eh
Two Electron Energy	2308.10821219	Eh
Potential Energy	-2539.87004297	Eh
Kinetic Energy	1267.21563813	Eh
Virial Ratio	2.00429190
Dispersion correction	-0.019845240	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.35101	1.43178	-3.91923
y	-11.02711	8.92627	-2.10084
z	3.80672	-5.01526	-1.20854
μ [Debye]			11.71283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.65440484	Eh
Final Single Point Energy	-1272.6771353
Nuclear Repulsion	1883.45656493	Eh
Zero point vibrational energy	0.29760403	Eh
Dispersion correction	-0.019845240	Eh


Total enthalpy	-1272.358484	Eh
Final Gibbs free energy	-1272.42673968	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License