flusilazole_CONF29_water

Title:	flusilazole_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209060
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_CONF29_water
Si	-0.653333	0.374417	0.846010
F	4.862624	-0.133886	-1.407493
F	-3.881442	-4.662339	0.542322
N	-0.409736	2.635788	-0.719160
N	0.301043	2.444762	-1.830479
N	1.139898	4.162698	-0.656988
C	-1.432610	1.697913	-0.302443
C	1.090777	0.102125	0.221838
C	-1.661044	-1.200972	0.732328
C	-0.623452	1.071230	2.586590
C	1.355909	-0.736845	-0.862695
C	-3.012148	-1.172427	0.378434
C	2.148776	0.847769	0.744636
C	-1.088437	-2.442282	1.022275
C	2.624266	-0.831228	-1.414517
C	-3.771493	-2.332040	0.312264
C	3.424297	0.780090	0.202844
C	-1.826304	-3.615330	0.961615
C	0.109219	3.647052	-0.025430
C	3.633827	-0.059730	-0.872107
C	-3.158567	-3.533993	0.605987
C	1.211755	3.382660	-1.747554
H	-1.872331	1.264667	-1.199670
H	-2.224064	2.251683	0.204585
H	-1.640238	1.217079	2.955945
H	-0.111965	0.400681	3.278886
H	-0.120490	2.039384	2.635753
H	0.562775	-1.331708	-1.300109
H	-3.500998	-0.234208	0.143930
H	1.992089	1.506463	1.590275
H	-0.042789	-2.510722	1.298258
H	2.822650	-1.485058	-2.253776
H	-4.816782	-2.299548	0.034532
H	4.236505	1.366972	0.611183
H	-1.372720	-4.572235	1.184185
H	-0.305005	3.987702	0.910653
H	1.955825	3.510925	-2.518217

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	1.917774
Si1	C10	1.875116
Si1	C9	1.873568
Si1	C8	1.872339
F2	C20	1.342415
F3	C21	1.341554
N4	C7	1.448977
N4	N5	1.332939
N4	C19	1.331627
N5	C22	1.309933
N6	C22	1.342742
N6	C19	1.314175
C7	H24	1.090934
C7	H23	1.089070
C8	C11	1.396559
C8	C13	1.395946
C9	C14	1.397426
C9	C12	1.396975
C10	H27	1.092113
C10	H25	1.091581
C10	H26	1.091113
C11	C15	1.386414
C11	H28	1.083630
C12	C16	1.387691
C12	H29	1.083615
C13	C17	1.387470
C13	H30	1.083298
C14	C18	1.387144
C14	H31	1.083619
C15	C20	1.381532
C15	H32	1.082223
C16	C21	1.380812
C16	H33	1.082044
C17	C20	1.380116
C17	H34	1.082060
C18	C21	1.381308
C18	H35	1.082101
C19	H36	1.078831
C22	H37	1.078895

Solvation input


CPCM Dielectric	-0.03080734Eh
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	-1272.29082678	Eh
Nuclear Repulsion	1883.87689598	Eh
Electronic Energy	-3156.16772276	Eh
One Electron Energy	-5485.97163123	Eh
Two Electron Energy	2329.80390848	Eh
Potential Energy	-2540.00003959	Eh
Kinetic Energy	1267.70921281	Eh
Virial Ratio	2.00361409
Dispersion correction	-0.019436970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.97336	3.39032	-1.58304
y	9.22236	-9.48232	-0.25996
z	7.82049	-6.48412	1.33637
μ [Debye]			5.30711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.29082678	Eh
Final Single Point Energy	-1272.31026375
CPCM Dielectric	-0.03080734	Eh
Nuclear Repulsion	1883.87689598	Eh
Dispersion correction	-0.019436970	Eh

Report data

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