flusilazole_CONF53_water

Title:	flusilazole_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437273
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_CONF53_water
Si	0.400706	0.721607	0.741072
F	5.869851	-1.398400	-0.471182
F	-3.898552	-3.300289	-0.374762
N	-1.352287	2.389377	-0.658616
N	-2.018127	1.786468	-1.642126
N	-3.435659	2.920776	-0.324328
C	0.065773	2.174667	-0.458771
C	2.116141	0.068483	0.369241
C	-0.908317	-0.585012	0.426201
C	0.267296	1.351461	2.498785
C	3.024369	-0.216347	1.391243
C	-0.665398	-1.714004	-0.357010
C	2.525933	-0.157900	-0.948286
C	-2.196674	-0.414763	0.940661
C	4.292541	-0.710689	1.120412
C	-1.663878	-2.638149	-0.631729
C	3.786546	-0.653819	-1.244469
C	-3.213485	-1.318592	0.674570
C	-2.206037	3.047917	0.122496
C	4.646974	-0.920785	-0.197396
C	-2.923277	-2.416239	-0.111850
C	-3.256909	2.135987	-1.399092
H	0.504722	3.094808	-0.069530
H	0.514888	2.009271	-1.437502
H	1.011849	2.123301	2.700557
H	-0.712435	1.793531	2.693047
H	0.404714	0.551733	3.228354
H	2.752892	-0.053196	2.427008
H	0.320554	-1.894643	-0.767879
H	1.858934	0.051398	-1.776610
H	-2.433234	0.438587	1.565455
H	4.989838	-0.926864	1.919008
H	-1.464713	-3.512031	-1.237881
H	4.092620	-0.826165	-2.267797
H	-4.208831	-1.173417	1.073382
H	-1.892518	3.618773	0.982665
H	-4.066048	1.814727	-2.036016

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	1.913945
Si1	C10	1.871916
Si1	C8	1.872844
Si1	C9	1.876150
F2	C20	1.341083
F3	C21	1.342322
N4	C7	1.448079
N4	N5	1.331966
N4	C19	1.331428
N5	C22	1.309889
N6	C19	1.314453
N6	C22	1.342745
C7	H23	1.091258
C7	H24	1.089484
C8	C11	1.396601
C8	C13	1.398233
C9	C14	1.397683
C9	C12	1.395368
C10	H27	1.091201
C10	H25	1.091242
C10	H26	1.092262
C11	H28	1.083110
C11	C15	1.387798
C12	C16	1.387976
C12	H29	1.083303
C13	C17	1.386653
C13	H30	1.083888
C14	H31	1.083759
C14	C18	1.386224
C15	C20	1.380718
C15	H32	1.081994
C16	C21	1.380436
C16	H33	1.082015
C17	H34	1.081936
C17	C20	1.381293
C18	C21	1.381125
C18	H35	1.082054
C19	H36	1.078917
C22	H37	1.078696

Solvation input


CPCM Dielectric	-0.03048547Eh
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	-1272.29191649	Eh
Nuclear Repulsion	1872.30022247	Eh
Electronic Energy	-3144.59213896	Eh
One Electron Energy	-5462.75688004	Eh
Two Electron Energy	2318.16474108	Eh
Potential Energy	-2540.00561094	Eh
Kinetic Energy	1267.71369445	Eh
Virial Ratio	2.00361140
Dispersion correction	-0.018935792	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.29377	1.94799	1.65422
y	10.94742	-10.23332	0.71410
z	7.23720	-6.16035	1.07685
μ [Debye]			5.33534

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.29191649	Eh
Final Single Point Energy	-1272.31085228
CPCM Dielectric	-0.03048547	Eh
Nuclear Repulsion	1872.30022247	Eh
Dispersion correction	-0.018935792	Eh

Report data

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