flusilazole_CONF38_water

Title:	flusilazole_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209052
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_CONF38_water
Si	0.170654	0.411270	1.463456
F	5.306075	-0.640563	-1.452556
F	-4.265923	-3.144483	-0.421727
N	-0.824046	2.317917	-0.322148
N	-2.120261	2.270934	-0.630108
N	-0.880149	2.341572	-2.498170
C	-0.360897	2.198997	1.045423
C	1.765448	0.066688	0.530328
C	-1.178791	-0.747412	0.874113
C	0.410157	0.309102	3.316925
C	2.009466	-1.156274	-0.098003
C	-1.386617	-0.986441	-0.487919
C	2.770437	1.037368	0.473157
C	-2.052050	-1.351870	1.780393
C	3.198832	-1.406627	-0.768399
C	-2.421528	-1.791823	-0.936150
C	3.967338	0.811700	-0.189718
C	-3.096168	-2.162731	1.356728
C	-0.100230	2.347257	-1.440036
C	4.155118	-0.411829	-0.802861
C	-3.259804	-2.364182	0.001284
C	-2.100110	2.287072	-1.939865
H	-1.174551	2.511807	1.698688
H	0.450130	2.911148	1.206846
H	-0.491400	0.601885	3.857670
H	0.681736	-0.698508	3.634743
H	1.210830	0.978959	3.635474
H	1.264606	-1.942031	-0.074554
H	-0.729437	-0.547957	-1.230004
H	2.632989	2.000549	0.950981
H	-1.929580	-1.197411	2.845480
H	3.375077	-2.357182	-1.254445
H	-2.572202	-1.970191	-1.992703
H	4.735579	1.572530	-0.229239
H	-3.766749	-2.626236	2.068088
H	0.977538	2.394037	-1.442151
H	-3.012645	2.266392	-2.514678

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	1.911352
Si1	C8	1.879583
Si1	C9	1.873732
Si1	C10	1.871670
F2	C20	1.341315
F3	C21	1.341672
N4	C7	1.448758
N4	N5	1.333124
N4	C19	1.332083
N5	C22	1.310011
N6	C22	1.342751
N6	C19	1.314516
C7	H24	1.091321
C7	H23	1.089329
C8	C13	1.398389
C8	C11	1.396417
C9	C12	1.398377
C9	C14	1.396171
C10	H27	1.091448
C10	H25	1.091298
C10	H26	1.090890
C11	C15	1.388056
C11	H28	1.082950
C12	C16	1.385854
C12	H29	1.083902
C13	C17	1.386687
C13	H30	1.083940
C14	C18	1.388225
C14	H31	1.083174
C15	C20	1.380324
C15	H32	1.082062
C16	C21	1.381696
C16	H33	1.082045
C17	C20	1.381387
C17	H34	1.081951
C18	C21	1.380068
C18	H35	1.081919
C19	H36	1.078785
C22	H37	1.078683

Solvation input


CPCM Dielectric	-0.03001626Eh
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	-1272.29244907	Eh
Nuclear Repulsion	1893.69380682	Eh
Electronic Energy	-3165.98625589	Eh
One Electron Energy	-5505.47762703	Eh
Two Electron Energy	2339.49137115	Eh
Potential Energy	-2539.99691175	Eh
Kinetic Energy	1267.70446268	Eh
Virial Ratio	2.00361913
Dispersion correction	-0.019421989	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.53510	0.52126	1.05636
y	7.14928	-6.86528	0.28400
z	12.06473	-9.92332	2.14142
μ [Debye]			6.11207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.29244907	Eh
Final Single Point Energy	-1272.31187106
CPCM Dielectric	-0.03001626	Eh
Nuclear Repulsion	1893.69380682	Eh
Dispersion correction	-0.019421989	Eh

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