simeconazole_CONF144_octanol

Title:	simeconazole_CONF144_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434203
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20FN3OSi
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
simeconazole_CONF144_octanol
Si	-2.426942	0.203789	-0.164593
F	0.651352	-5.219575	0.232615
O	0.256800	0.932712	1.607926
N	1.840674	2.392056	-0.379524
N	1.642650	2.943363	-1.579880
N	1.875474	4.532995	-0.022949
C	-0.690440	0.888720	-0.539570
C	0.483430	0.418154	0.317673
C	1.832740	0.959857	-0.206767
C	-2.654871	-1.532764	-0.861205
C	-3.602261	1.373774	-1.064373
C	-2.879376	0.195461	1.662482
C	0.561073	-1.104393	0.315137
C	0.839674	-1.793759	-0.864978
C	0.311051	-1.846782	1.464099
C	0.874791	-3.177575	-0.903585
C	0.338462	-3.235492	1.446382
C	1.971890	3.351423	0.539173
C	0.621703	-3.877570	0.260037
C	1.674913	4.224836	-1.318675
H	-0.758573	1.980547	-0.483908
H	-0.487615	0.666914	-1.592360
H	2.083922	0.529061	-1.173075
H	2.634331	0.686131	0.483323
H	-3.705711	-1.828646	-0.803228
H	-2.079139	-2.282727	-0.316436
H	-2.360924	-1.593181	-1.911159
H	-3.555506	2.383395	-0.649199
H	-4.640021	1.041125	-0.988643
H	-3.363742	1.451059	-2.127808
H	-2.738860	1.170414	2.130254
H	-2.302448	-0.530267	2.235335
H	-3.933355	-0.070021	1.777726
H	0.979474	0.673007	2.191766
H	1.020688	-1.257960	-1.788349
H	0.073058	-1.355862	2.397532
H	1.090179	-3.700871	-1.825992
H	0.139331	-3.803232	2.346014
H	2.146924	3.151937	1.583938
H	1.551025	4.966254	-2.092756

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	1.903990
Si1	C11	1.886755
Si1	C12	1.882278
Si1	C10	1.884897
F2	C19	1.342613
O3	H34	0.964662
O3	C8	1.407439
N4	C9	1.442602
N4	N5	1.335667
N4	C18	1.334768
N5	C20	1.308221
N6	C18	1.312017
N6	C20	1.346883
C7	H21	1.095366
C7	H22	1.094853
C7	C8	1.527831
C8	C13	1.524528
C8	C9	1.545677
C9	H24	1.092565
C9	H23	1.087395
C10	H27	1.091997
C10	H25	1.093239
C10	H26	1.091185
C11	H28	1.092653
C11	H30	1.092592
C11	H29	1.092399
C12	H33	1.092993
C12	H32	1.089811
C12	H31	1.090453
C13	C14	1.394817
C13	C15	1.390599
C14	H35	1.082802
C14	C16	1.384800
C15	C17	1.389093
C15	H36	1.081175
C16	H37	1.082158
C16	C19	1.381326
C17	C19	1.378370
C17	H38	1.082275
C18	H39	1.077945
C20	H40	1.079004

Solvation input


CPCM Dielectric	-0.02903137Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Si	2.4700
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1174.49545336	Eh
Nuclear Repulsion	1755.61266290	Eh
Electronic Energy	-2930.10811626	Eh
One Electron Energy	-5095.54926707	Eh
Two Electron Energy	2165.44115081	Eh
Potential Energy	-2344.52482595	Eh
Kinetic Energy	1170.02937259	Eh
Virial Ratio	2.00381707
Dispersion correction	-0.021947392	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.58723	18.14040	0.55317
y	7.02428	-8.24226	-1.21798
z	-0.76859	1.35987	0.59128
μ [Debye]			3.71753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.49545336	Eh
Final Single Point Energy	-1174.51740075
CPCM Dielectric	-0.02903137	Eh
Nuclear Repulsion	1755.6126629	Eh
Dispersion correction	-0.021947392	Eh

Report data

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