flusilazole_CONF63_water

Title:	flusilazole_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209032
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_CONF63_water
Si	-0.505294	0.383968	0.617934
F	5.116098	-0.722598	-1.119628
F	-3.641639	-4.717646	0.842237
N	-0.752941	2.791888	-0.816040
N	0.000574	3.071518	-1.880419
N	-0.002614	4.801626	-0.452314
C	-1.392711	1.502313	-0.644990
C	1.252372	0.066916	0.059940
C	-1.476137	-1.221032	0.664977
C	-0.521572	1.202713	2.302489
C	2.268782	-0.123166	0.998933
C	-0.868474	-2.456367	0.436915
C	1.589927	-0.017737	-1.292897
C	-2.843906	-1.209334	0.953917
C	3.574368	-0.393047	0.614373
C	-1.587285	-3.642564	0.495922
C	2.888530	-0.281608	-1.702513
C	-3.584605	-2.380058	1.013559
C	-0.740289	3.824115	0.023976
C	3.856990	-0.465580	-0.734924
C	-2.935699	-3.578126	0.783444
C	0.423282	4.282447	-1.614928
H	-1.444074	1.027531	-1.623783
H	-2.426613	1.665769	-0.335129
H	-1.540615	1.451179	2.606439
H	-0.114149	0.536726	3.065641
H	0.067543	2.121225	2.324623
H	2.054377	-0.063979	2.059007
H	0.189151	-2.510856	0.209362
H	0.836525	0.122977	-2.057473
H	-3.358771	-0.274314	1.142730
H	4.354113	-0.540745	1.349728
H	-1.106480	-4.595786	0.320661
H	3.140892	-0.341031	-2.752863
H	-4.643191	-2.360948	1.236388
H	-1.293343	3.835048	0.950141
H	1.067519	4.813067	-2.298295

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	1.906091
Si1	C9	1.876373
Si1	C10	1.873055
Si1	C8	1.871168
F2	C20	1.341420
F3	C21	1.341758
N4	C7	1.449678
N4	N5	1.333747
N4	C19	1.330894
N5	C22	1.309777
N6	C22	1.342611
N6	C19	1.313980
C7	H24	1.091643
C7	H23	1.089078
C8	C13	1.396881
C8	C11	1.396756
C9	C14	1.398004
C9	C12	1.395464
C10	H25	1.092048
C10	H26	1.091757
C10	H27	1.091426
C11	C15	1.387543
C11	H28	1.083157
C12	C16	1.388249
C12	H29	1.083199
C13	C17	1.387005
C13	H30	1.082586
C14	C18	1.386646
C14	H31	1.083974
C15	C20	1.380485
C15	H32	1.081926
C16	C21	1.380232
C16	H33	1.081907
C17	C20	1.381300
C17	H34	1.081875
C18	C21	1.381810
C18	H35	1.081953
C19	H36	1.078782
C22	H37	1.078698

Solvation input


CPCM Dielectric	-0.03048051Eh
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	-1272.29249622	Eh
Nuclear Repulsion	1846.66776086	Eh
Electronic Energy	-3118.96025708	Eh
One Electron Energy	-5411.20431656	Eh
Two Electron Energy	2292.24405947	Eh
Potential Energy	-2540.01141904	Eh
Kinetic Energy	1267.71892282	Eh
Virial Ratio	2.00360772
Dispersion correction	-0.017842051	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.21435	4.01240	-1.20195
y	9.54518	-10.29778	-0.75260
z	5.92000	-4.89225	1.02774
μ [Debye]			4.45167

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.29249622	Eh
Final Single Point Energy	-1272.31033827
CPCM Dielectric	-0.03048051	Eh
Nuclear Repulsion	1846.66776086	Eh
Dispersion correction	-0.017842051	Eh

Report data

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