flusilazole_CONF11_octanol

Title:	flusilazole_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209128
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_CONF11_octanol
Si	-0.010643	0.237475	1.396203
F	5.038569	-0.240666	-1.801010
F	-4.197055	-3.751540	-0.201282
N	-0.689337	2.502666	-0.146818
N	-0.703405	1.661682	-1.179291
N	-0.706087	3.773866	-1.906340
C	-0.667378	2.021720	1.215179
C	1.577013	0.064364	0.412881
C	-1.290936	-1.032264	0.868717
C	0.317814	0.049871	3.237145
C	1.976584	-1.154737	-0.136133
C	-2.134068	-1.604856	1.823908
C	2.405147	1.170469	0.207861
C	-1.461318	-1.423370	-0.462419
C	3.143029	-1.271868	-0.880243
C	-3.118617	-2.520084	1.477602
C	3.574792	1.079922	-0.530684
C	-2.430800	-2.342855	-0.832126
C	-0.692804	3.758723	-0.593427
C	3.917401	-0.145095	-1.069412
C	-3.248147	-2.870281	0.149195
C	-0.712414	2.464507	-2.214037
H	-1.673856	2.070498	1.640071
H	-0.049541	2.696283	1.810981
H	1.130995	0.708837	3.548186
H	-0.552113	0.304916	3.845436
H	0.613290	-0.969689	3.491674
H	1.372216	-2.043068	0.003323
H	-2.037105	-1.342957	2.870475
H	2.146572	2.137699	0.622358
H	-0.834659	-0.999798	-1.235356
H	3.437766	-2.221438	-1.307693
H	-3.768675	-2.950141	2.228232
H	4.202107	1.947244	-0.689726
H	-2.551427	-2.638735	-1.866186
H	-0.681246	4.613142	0.063780
H	-0.721834	2.090142	-3.225631

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	1.909869
Si1	C10	1.879401
Si1	C9	1.878731
Si1	C8	1.875511
F2	C20	1.342158
F3	C21	1.341595
N4	C7	1.444585
N4	C19	1.333098
N4	N5	1.331710
N5	C22	1.309698
N6	C22	1.345042
N6	C19	1.313068
C7	H23	1.093577
C7	H24	1.091667
C8	C13	1.396892
C8	C11	1.395450
C9	C14	1.397826
C9	C12	1.396826
C10	H25	1.091900
C10	H26	1.091714
C10	H27	1.091601
C11	C15	1.388529
C11	H28	1.083439
C12	C16	1.388131
C12	H29	1.083188
C13	C17	1.386260
C13	H30	1.083606
C14	C18	1.386373
C14	H31	1.081456
C15	C20	1.380237
C15	H32	1.082251
C16	C21	1.379884
C16	H33	1.082114
C17	C20	1.381403
C17	H34	1.082158
C18	C21	1.381747
C18	H35	1.082301
C19	H36	1.078001
C22	H37	1.078685

Solvation input


CPCM Dielectric	-0.02539419Eh
Parameters:
Epsilon	9.8629
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	-1272.30147306	Eh
Nuclear Repulsion	1878.32954257	Eh
Electronic Energy	-3150.63101564	Eh
One Electron Energy	-5475.25656870	Eh
Two Electron Energy	2324.62555307	Eh
Potential Energy	-2539.99783465	Eh
Kinetic Energy	1267.69636159	Eh
Virial Ratio	2.00363266
Dispersion correction	-0.018450806	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.76784	0.72356	-0.04428
y	6.90871	-6.52599	0.38272
z	12.83179	-10.66707	2.16472
μ [Debye]			5.58874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.30147306	Eh
Final Single Point Energy	-1272.31992387
CPCM Dielectric	-0.02539419	Eh
Nuclear Repulsion	1878.32954257	Eh
Dispersion correction	-0.018450806	Eh

Report data

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