flusilazole_CONF54_octanol

Title:	flusilazole_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209088
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_CONF54_octanol
Si	-0.151325	0.414609	1.410955
F	4.951922	-0.177596	-1.669874
F	-4.069780	-3.929846	0.113047
N	-0.653452	2.426447	-0.459544
N	-1.309175	1.719207	-1.378858
N	0.056282	3.195935	-2.361094
C	-0.808192	2.147455	0.949725
C	1.447410	0.167144	0.464883
C	-1.383876	-0.919212	0.945736
C	0.153451	0.410865	3.260524
C	2.679799	0.472307	1.046217
C	-0.956073	-2.233418	0.741591
C	1.443922	-0.264733	-0.864300
C	-2.753244	-0.661319	0.856444
C	3.867856	0.359755	0.337775
C	-1.850171	-3.256367	0.458290
C	2.617407	-0.384787	-1.593358
C	-3.667855	-1.667247	0.580035
C	0.161182	3.296101	-1.054205
C	3.810284	-0.066332	-0.974172
C	-3.194604	-2.949982	0.384607
C	-0.853858	2.217834	-2.503843
H	-1.851612	2.297701	1.236293
H	-0.231440	2.893668	1.499251
H	0.585439	-0.535739	3.591290
H	0.827600	1.210745	3.573583
H	-0.783447	0.546958	3.805009
H	2.733193	0.805897	2.075769
H	0.097500	-2.482235	0.798800
H	0.511904	-0.517590	-1.354682
H	-3.135098	0.341671	1.001730
H	4.817418	0.598175	0.799061
H	-1.504984	-4.269594	0.298064
H	2.601791	-0.719531	-2.622527
H	-4.727197	-1.454701	0.514571
H	0.798723	3.971820	-0.505709
H	-1.198426	1.861938	-3.462848

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	1.909702
Si1	C9	1.874750
Si1	C10	1.874515
Si1	C8	1.874098
F2	C20	1.341536
F3	C21	1.341570
N4	C7	1.444929
N4	N5	1.332404
N4	C19	1.331746
N5	C22	1.312072
N6	C22	1.343657
N6	C19	1.314913
C7	H23	1.092438
C7	H24	1.091538
C8	C13	1.397590
C8	C11	1.396373
C9	C12	1.397078
C9	C14	1.396299
C10	H27	1.092137
C10	H26	1.091921
C10	H25	1.091824
C11	C15	1.387818
C11	H28	1.083564
C12	C16	1.387838
C12	H29	1.084066
C13	C17	1.386725
C13	H30	1.083083
C14	C18	1.387374
C14	H31	1.083009
C15	C20	1.380605
C15	H32	1.082265
C16	C21	1.380870
C16	H33	1.082338
C17	C20	1.381217
C17	H34	1.082352
C18	C21	1.381147
C18	H35	1.082436
C19	H36	1.078843
C22	H37	1.079389

Solvation input


CPCM Dielectric	-0.02678075Eh
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	-1272.30266007	Eh
Nuclear Repulsion	1888.69403897	Eh
Electronic Energy	-3160.99669904	Eh
One Electron Energy	-5495.91897906	Eh
Two Electron Energy	2334.92228002	Eh
Potential Energy	-2539.98724727	Eh
Kinetic Energy	1267.68458720	Eh
Virial Ratio	2.00364292
Dispersion correction	-0.018964603	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.01446	1.10771	0.09325
y	8.05140	-7.50722	0.54418
z	11.92865	-9.66676	2.26189
μ [Debye]			5.91807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.30266007	Eh
Final Single Point Energy	-1272.32162467
CPCM Dielectric	-0.02678075	Eh
Nuclear Repulsion	1888.69403897	Eh
Dispersion correction	-0.018964603	Eh

Report data

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