flusilazole_CONF53_octanol

Title:	flusilazole_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437296
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H15F2N3Si
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
flusilazole_CONF53_octanol
Si	0.384751	0.707790	0.738894
F	5.866164	-1.384231	-0.479164
F	-3.865191	-3.381971	-0.327816
N	-1.355908	2.419470	-0.644014
N	-2.026342	1.805681	-1.616419
N	-3.414559	3.060931	-0.390153
C	0.056809	2.176805	-0.443500
C	2.104527	0.065210	0.362702
C	-0.914051	-0.608866	0.423859
C	0.257491	1.323364	2.503250
C	3.012969	-0.222006	1.384020
C	-0.658525	-1.742256	-0.349106
C	2.518060	-0.153549	-0.955094
C	-2.202205	-0.454232	0.943701
C	4.283486	-0.710010	1.113006
C	-1.644050	-2.684461	-0.608902
C	3.781238	-0.643029	-1.251536
C	-3.204758	-1.379234	0.696760
C	-2.192454	3.160118	0.084377
C	4.641781	-0.912076	-0.205018
C	-2.903015	-2.479937	-0.081032
C	-3.255201	2.221941	-1.428710
H	0.512963	3.085171	-0.045311
H	0.502586	2.014971	-1.424983
H	1.006588	2.089291	2.713294
H	-0.718519	1.770656	2.704388
H	0.389042	0.517296	3.227300
H	2.739784	-0.066530	2.420813
H	0.327682	-1.912377	-0.764271
H	1.851969	0.056178	-1.784472
H	-2.450787	0.403342	1.558172
H	4.979816	-0.927953	1.912513
H	-1.434519	-3.560175	-1.209562
H	4.089357	-0.809552	-2.275672
H	-4.199654	-1.245952	1.101659
H	-1.871799	3.752772	0.927380
H	-4.064746	1.908986	-2.069937

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	1.914055
Si1	C10	1.872987
Si1	C8	1.874049
Si1	C9	1.876091
F2	C20	1.340597
F3	C21	1.341771
N4	C7	1.447364
N4	N5	1.331086
N4	C19	1.333762
N5	C22	1.310954
N6	C19	1.314746
N6	C22	1.344582
C7	H23	1.091677
C7	H24	1.090053
C8	C11	1.396728
C8	C13	1.398375
C9	C14	1.397672
C9	C12	1.395472
C10	H27	1.091467
C10	H25	1.091746
C10	H26	1.092301
C11	H28	1.083394
C11	C15	1.387736
C12	C16	1.387986
C12	H29	1.083470
C13	C17	1.386754
C13	H30	1.084219
C14	H31	1.083882
C14	C18	1.386262
C15	C20	1.380722
C15	H32	1.082398
C16	C21	1.380388
C16	H33	1.082391
C17	H34	1.082369
C17	C20	1.381347
C18	C21	1.381143
C18	H35	1.082370
C19	H36	1.079218
C22	H37	1.079109

Solvation input


CPCM Dielectric	-0.02696340Eh
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	-1272.30104164	Eh
Nuclear Repulsion	1866.22955211	Eh
Electronic Energy	-3138.53059375	Eh
One Electron Energy	-5450.61562644	Eh
Two Electron Energy	2312.08503269	Eh
Potential Energy	-2539.97957839	Eh
Kinetic Energy	1267.67853675	Eh
Virial Ratio	2.00364643
Dispersion correction	-0.018679780	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.33749	1.91473	1.57724
y	10.97807	-10.33893	0.63914
z	7.18710	-6.15669	1.03041
μ [Debye]			5.05679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.30104164	Eh
Final Single Point Energy	-1272.31972142
CPCM Dielectric	-0.0269634	Eh
Nuclear Repulsion	1866.22955211	Eh
Dispersion correction	-0.018679780	Eh

Report data

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