flusilazole_CONF34_water

Title:	flusilazole_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209056
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_CONF34_water
Si	-0.614383	0.337367	0.820035
F	4.825484	-0.189626	-1.613726
F	-3.799821	-4.725148	0.509233
N	-0.479389	2.730228	-0.550225
N	0.247116	2.705447	-1.667021
N	0.945550	4.359341	-0.321793
C	-1.443661	1.690205	-0.248460
C	1.106600	0.086807	0.124981
C	-1.615677	-1.240596	0.691977
C	-0.514888	0.942854	2.590554
C	1.343229	-0.789770	-0.935665
C	-1.073321	-2.456178	1.119386
C	2.174666	0.860769	0.583164
C	-2.922965	-1.246703	0.201687
C	2.593343	-0.893875	-1.527376
C	-1.799000	-3.636390	1.062642
C	3.432051	0.781602	0.002767
C	-3.669970	-2.414867	0.135590
C	-0.046393	3.708279	0.243190
C	3.613399	-0.098230	-1.045295
C	-3.088821	-3.589224	0.569493
C	1.081337	3.698006	-1.482562
H	-1.806537	1.295776	-1.196794
H	-2.298059	2.142369	0.257051
H	-1.513212	1.131921	2.988860
H	-0.038807	0.199264	3.232339
H	0.055122	1.868418	2.690387
H	0.542415	-1.409414	-1.321316
H	-0.060964	-2.498590	1.503995
H	2.041203	1.550900	1.407518
H	-3.388149	-0.330699	-0.141780
H	2.770009	-1.577174	-2.347683
H	-1.370254	-4.572847	1.394310
H	4.252434	1.389429	0.360716
H	-4.681892	-2.409425	-0.247331
H	-0.490090	3.926452	1.202035
H	1.816564	3.959145	-2.227365

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	1.912996
Si1	C10	1.873833
Si1	C9	1.873221
Si1	C8	1.872876
F2	C20	1.341871
F3	C21	1.341445
N4	C7	1.450010
N4	N5	1.332538
N4	C19	1.331757
N5	C22	1.309627
N6	C22	1.342828
N6	C19	1.314168
C7	H24	1.090866
C7	H23	1.089307
C8	C13	1.396322
C8	C11	1.396191
C9	C12	1.398023
C9	C14	1.396218
C10	H27	1.091580
C10	H26	1.091543
C10	H25	1.091350
C11	C15	1.386991
C11	H28	1.083507
C12	C16	1.386625
C12	H29	1.083785
C13	C17	1.387136
C13	H30	1.083353
C14	C18	1.388162
C14	H31	1.083249
C15	C20	1.380568
C15	H32	1.082133
C16	C21	1.381687
C16	H33	1.082025
C17	C20	1.380371
C17	H34	1.081947
C18	C21	1.380261
C18	H35	1.081963
C19	H36	1.078819
C22	H37	1.078649

Solvation input


CPCM Dielectric	-0.03085370Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Si	2.4700
F	1.7300
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1272.29164839	Eh
Nuclear Repulsion	1876.86370601	Eh
Electronic Energy	-3149.15535440	Eh
One Electron Energy	-5471.87320254	Eh
Two Electron Energy	2322.71784814	Eh
Potential Energy	-2540.00967071	Eh
Kinetic Energy	1267.71802233	Eh
Virial Ratio	2.00360776
Dispersion correction	-0.019159646	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.74839	3.21992	-1.52847
y	8.85786	-9.29774	-0.43988
z	8.08315	-6.82833	1.25482
μ [Debye]			5.14943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.29164839	Eh
Final Single Point Energy	-1272.31080803
CPCM Dielectric	-0.0308537	Eh
Nuclear Repulsion	1876.86370601	Eh
Dispersion correction	-0.019159646	Eh

Report data

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