flusilazole_CONF26_water

Title:	flusilazole_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437282
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_CONF26_water
Si	0.442754	0.687478	0.874754
F	5.864501	-1.395593	-0.608105
F	-3.939565	-3.097637	-0.667977
N	-1.344754	2.360999	-0.431847
N	-2.170744	2.758411	0.535603
N	-3.337283	2.083762	-1.257635
C	0.076297	2.223983	-0.207278
C	2.145206	0.052432	0.409003
C	-0.887518	-0.561696	0.431576
C	0.362357	1.126320	2.690300
C	3.023846	-0.429332	1.382502
C	-2.097198	-0.581141	1.130464
C	2.573793	0.026192	-0.921405
C	-0.745402	-1.436305	-0.647552
C	4.278939	-0.920717	1.052522
C	-3.132704	-1.430230	0.769241
C	3.822711	-0.460569	-1.277203
C	-1.765193	-2.297005	-1.027081
C	-2.049749	1.945435	-1.479038
C	4.652934	-0.925801	-0.276641
C	-2.943996	-2.271979	-0.308486
C	-3.348262	2.577420	-0.010534
H	0.454910	3.139139	0.248742
H	0.555361	2.146298	-1.183417
H	-0.593078	1.589463	2.941424
H	0.479681	0.249462	3.329012
H	1.144337	1.840041	2.955126
H	2.739152	-0.426494	2.427592
H	-2.252561	0.074475	1.978003
H	1.933548	0.391776	-1.715510
H	0.177894	-1.464186	-1.213865
H	4.952003	-1.289283	1.815282
H	-4.065947	-1.436962	1.316710
H	4.142555	-0.473930	-2.310719
H	-1.643913	-2.972382	-1.863743
H	-1.591057	1.569351	-2.379243
H	-4.255903	2.824580	0.517173

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	1.914662
Si1	C10	1.869560
Si1	C8	1.875780
Si1	C9	1.877889
F2	C20	1.341070
F3	C21	1.342424
N4	C7	1.445196
N4	C19	1.329030
N4	N5	1.332725
N5	C22	1.310562
N6	C22	1.341298
N6	C19	1.313734
C7	H23	1.090327
C7	H24	1.090131
C8	C13	1.397985
C8	C11	1.397070
C9	C12	1.397193
C9	C14	1.396301
C10	H26	1.091145
C10	H27	1.091340
C10	H25	1.091064
C11	C15	1.387662
C11	H28	1.083177
C12	H29	1.082725
C12	C16	1.386978
C13	H30	1.083590
C13	C17	1.386840
C14	C18	1.387379
C14	H31	1.083496
C15	C20	1.380787
C15	H32	1.081970
C16	C21	1.380452
C16	H33	1.081994
C17	C20	1.380882
C17	H34	1.081958
C18	C21	1.380790
C18	H35	1.082056
C19	H36	1.078057
C22	H37	1.078599

Solvation input


CPCM Dielectric	-0.02989398Eh
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	-1272.29215186	Eh
Nuclear Repulsion	1882.23686887	Eh
Electronic Energy	-3154.52902073	Eh
One Electron Energy	-5482.56272762	Eh
Two Electron Energy	2328.03370689	Eh
Potential Energy	-2540.02393943	Eh
Kinetic Energy	1267.73178758	Eh
Virial Ratio	2.00359726
Dispersion correction	-0.019237388	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.08591	1.61131	1.69722
y	9.55894	-9.27784	0.28110
z	7.11560	-6.89397	0.22163
μ [Debye]			4.40890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.29215186	Eh
Final Single Point Energy	-1272.31138924
CPCM Dielectric	-0.02989398	Eh
Nuclear Repulsion	1882.23686887	Eh
Dispersion correction	-0.019237388	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License