flusilazole_CONF36_water

Title:	flusilazole_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209054
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_CONF36_water
Si	0.400822	0.687055	0.667823
F	5.894187	-1.460628	-0.376974
F	-3.900495	-3.261473	-0.654211
N	-1.348422	2.456909	-0.523724
N	-2.162061	1.902154	-1.422508
N	-3.347975	3.048858	0.098090
C	0.071024	2.167607	-0.497607
C	2.116274	0.019234	0.319228
C	-0.901868	-0.609288	0.303813
C	0.230739	1.283708	2.437563
C	2.490067	-1.249014	0.773209
C	-2.124982	-0.589235	0.977635
C	3.067368	0.769306	-0.375920
C	-0.725831	-1.563021	-0.700711
C	3.759563	-1.758132	0.545220
C	-3.143833	-1.475971	0.663058
C	4.344667	0.281884	-0.615785
C	-1.726772	-2.465351	-1.029786
C	-2.066476	3.123877	0.378194
C	4.663956	-0.977209	-0.148556
C	-2.921780	-2.398336	-0.340035
C	-3.343113	2.287639	-1.008658
H	0.599169	3.063288	-0.167366
H	0.390300	1.967929	-1.519755
H	0.380796	0.464743	3.143525
H	0.972532	2.053196	2.658724
H	-0.752413	1.711659	2.644339
H	1.782269	-1.866393	1.313887
H	-2.306853	0.130060	1.767198
H	2.826522	1.757716	-0.748331
H	0.208229	-1.614267	-1.247778
H	4.038236	-2.742452	0.897857
H	-4.089135	-1.450415	1.188993
H	5.073590	0.870457	-1.157038
H	-1.580504	-3.203128	-1.807979
H	-1.620019	3.664685	1.197972
H	-4.241414	2.010643	-1.537976

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	1.912859
Si1	C10	1.875341
Si1	C8	1.873574
Si1	C9	1.873502
F2	C20	1.341394
F3	C21	1.342235
N4	C7	1.448863
N4	N5	1.333257
N4	C19	1.331880
N5	C22	1.309486
N6	C22	1.343268
N6	C19	1.313897
C7	H23	1.090982
C7	H24	1.089309
C8	C11	1.397953
C8	C13	1.396574
C9	C12	1.396584
C9	C14	1.396304
C10	H27	1.092010
C10	H25	1.091606
C10	H26	1.091458
C11	C15	1.386651
C11	H28	1.083729
C12	C16	1.386837
C12	H29	1.083454
C13	C17	1.388023
C13	H30	1.083352
C14	C18	1.387218
C14	H31	1.083687
C15	C20	1.381699
C15	H32	1.082080
C16	C21	1.380674
C16	H33	1.082061
C17	C20	1.380422
C17	H34	1.081990
C18	C21	1.381409
C18	H35	1.082263
C19	H36	1.078811
C22	H37	1.078818

Solvation input


CPCM Dielectric	-0.03064723Eh
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	-1272.29162056	Eh
Nuclear Repulsion	1872.63157877	Eh
Electronic Energy	-3144.92319933	Eh
One Electron Energy	-5463.38683340	Eh
Two Electron Energy	2318.46363407	Eh
Potential Energy	-2539.99897607	Eh
Kinetic Energy	1267.70735551	Eh
Virial Ratio	2.00361619
Dispersion correction	-0.018988921	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.34095	2.03389	1.69294
y	10.68198	-10.07727	0.60471
z	7.11814	-6.28813	0.83001
μ [Debye]			5.03292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.29162056	Eh
Final Single Point Energy	-1272.31060948
CPCM Dielectric	-0.03064723	Eh
Nuclear Repulsion	1872.63157877	Eh
Dispersion correction	-0.018988921	Eh

Report data

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