flusilazole_CONF5_water

Title:	flusilazole_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209041
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_CONF5_water
Si	0.436976	0.794475	0.681903
F	5.850612	-1.443683	-0.587223
F	-3.919474	-3.207469	-0.242233
N	-1.380823	2.333872	-0.702206
N	-2.102382	2.771141	0.330832
N	-3.449677	2.088795	-1.327602
C	0.051561	2.160989	-0.601973
C	2.123018	0.084626	0.263665
C	-0.892156	-0.502529	0.434890
C	0.409175	1.482558	2.421068
C	3.129603	0.892155	-0.272095
C	-0.901256	-1.302845	-0.710819
C	2.424505	-1.258059	0.504285
C	-1.947380	-0.642213	1.337286
C	4.389926	0.389226	-0.561974
C	-1.914719	-2.218548	-0.950068
C	3.676992	-1.784875	0.223007
C	-2.973521	-1.551305	1.120573
C	-2.192312	1.915599	-1.668881
C	4.636759	-0.945380	-0.307274
C	-2.934069	-2.322494	-0.023293
C	-3.330831	2.607968	-0.095574
H	0.514719	3.118726	-0.360124
H	0.416816	1.872933	-1.588430
H	-0.545726	1.951088	2.660304
H	0.601123	0.703139	3.160457
H	1.184477	2.242281	2.538274
H	2.944612	1.940311	-0.476715
H	-0.102924	-1.224064	-1.439986
H	1.673111	-1.921575	0.915532
H	-1.983079	-0.039293	2.236170
H	5.161817	1.022251	-0.979291
H	-1.911409	-2.837944	-1.837336
H	3.899433	-2.827123	0.410364
H	-3.785323	-1.656773	1.828235
H	-1.831847	1.510439	-2.600897
H	-4.177941	2.887005	0.511488

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	1.914221
Si1	C8	1.876578
Si1	C9	1.873453
Si1	C10	1.870542
F2	C20	1.341684
F3	C21	1.342438
N4	C7	1.446257
N4	N5	1.333799
N4	C19	1.329634
N5	C22	1.310547
N6	C22	1.342221
N6	C19	1.314319
C7	H23	1.090993
C7	H24	1.090635
C8	C11	1.397267
C8	C13	1.396995
C9	C12	1.397583
C9	C14	1.395467
C10	H27	1.091792
C10	H26	1.091345
C10	H25	1.090225
C11	C15	1.387581
C11	H28	1.083846
C12	C16	1.386672
C12	H29	1.084078
C13	C17	1.387579
C13	H30	1.083499
C14	C18	1.387940
C14	H31	1.082949
C15	C20	1.380931
C15	H32	1.081984
C16	C21	1.381590
C16	H33	1.082084
C17	C20	1.380979
C17	H34	1.082064
C18	C21	1.380115
C18	H35	1.082096
C19	H36	1.078306
C22	H37	1.078880

Solvation input


CPCM Dielectric	-0.02933392Eh
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	-1272.29254359	Eh
Nuclear Repulsion	1880.47074267	Eh
Electronic Energy	-3152.76328626	Eh
One Electron Energy	-5479.08524056	Eh
Two Electron Energy	2326.32195430	Eh
Potential Energy	-2540.01103803	Eh
Kinetic Energy	1267.71849444	Eh
Virial Ratio	2.00360810
Dispersion correction	-0.019154439	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.11572	1.47351	1.58924
y	10.41468	-10.11748	0.29720
z	5.46860	-5.50080	-0.03219
μ [Debye]			4.11036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.29254359	Eh
Final Single Point Energy	-1272.31169803
CPCM Dielectric	-0.02933392	Eh
Nuclear Repulsion	1880.47074267	Eh
Dispersion correction	-0.019154439	Eh

Report data

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