flusilazole_CONF2_water

Title:	flusilazole_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209069
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_CONF2_water
Si	-0.609855	0.418418	0.824192
F	4.784583	-0.247301	-1.687991
F	-3.716052	-4.703890	0.983154
N	-0.525045	2.644550	-0.789211
N	-0.006988	3.526960	0.066993
N	1.043535	3.651763	-1.910872
C	-1.479438	1.645111	-0.359662
C	1.091586	0.149501	0.084136
C	-1.581231	-1.186301	0.828540
C	-0.488513	1.127433	2.551991
C	2.197259	0.858772	0.557044
C	-0.956580	-2.397058	1.139389
C	1.276568	-0.691400	-1.016415
C	-2.954252	-1.208880	0.572329
C	3.446803	0.735966	-0.033452
C	-1.664673	-3.588635	1.194295
C	2.516403	-0.834038	-1.622148
C	-3.685013	-2.387828	0.621689
C	0.120517	2.716612	-1.949761
C	3.578824	-0.112674	-1.113790
C	-3.020658	-3.557312	0.933368
C	0.922657	4.105598	-0.653399
H	-1.837147	1.130701	-1.252526
H	-2.340957	2.141356	0.088850
H	0.088376	0.472615	3.207451
H	-0.020986	2.112253	2.559231
H	-1.483253	1.235093	2.988427
H	2.099013	1.524590	1.405237
H	0.107486	-2.426822	1.342287
H	0.444344	-1.257746	-1.418128
H	-3.484299	-0.296405	0.325830
H	4.298653	1.287673	0.341802
H	-1.171206	-4.521179	1.434444
H	2.653385	-1.492822	-2.469550
H	-4.748141	-2.394824	0.420557
H	-0.119906	2.087889	-2.792049
H	1.532093	4.899495	-0.250528

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	1.913756
Si1	C9	1.875823
Si1	C8	1.874807
Si1	C10	1.871554
F2	C20	1.342269
F3	C21	1.341899
N4	C7	1.447155
N4	N5	1.334210
N4	C19	1.329970
N5	C22	1.310735
N6	C22	1.342317
N6	C19	1.314527
C7	H23	1.090770
C7	H24	1.090705
C8	C13	1.397335
C8	C11	1.396145
C9	C12	1.397408
C9	C14	1.396904
C10	H27	1.091593
C10	H25	1.091428
C10	H26	1.090185
C11	C15	1.387489
C11	H28	1.082773
C12	C16	1.387179
C12	H29	1.083647
C13	C17	1.387245
C13	H30	1.083844
C14	C18	1.387936
C14	H31	1.083661
C15	C20	1.380127
C15	H32	1.082056
C16	C21	1.381217
C16	H33	1.082044
C17	C20	1.381134
C17	H34	1.082058
C18	C21	1.380654
C18	H35	1.082009
C19	H36	1.078214
C22	H37	1.078884

Solvation input


CPCM Dielectric	-0.02913903Eh
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	-1272.29251505	Eh
Nuclear Repulsion	1880.22207139	Eh
Electronic Energy	-3152.51458644	Eh
One Electron Energy	-5478.55339955	Eh
Two Electron Energy	2326.03881311	Eh
Potential Energy	-2540.00596609	Eh
Kinetic Energy	1267.71345104	Eh
Virial Ratio	2.00361207
Dispersion correction	-0.019215749	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.61766	3.24225	-1.37540
y	8.67641	-9.42825	-0.75184
z	6.16846	-5.80073	0.36773
μ [Debye]			4.09239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.29251505	Eh
Final Single Point Energy	-1272.3117308
CPCM Dielectric	-0.02913903	Eh
Nuclear Repulsion	1880.22207139	Eh
Dispersion correction	-0.019215749	Eh

Report data

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