simeconazole_CONF86_water

Title:	simeconazole_CONF86_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434161
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_CONF86_water
Si	-2.449633	0.239395	-0.022512
F	0.603502	-5.222014	-0.264387
O	0.466856	0.754352	1.552143
N	1.877122	2.378563	-0.378719
N	1.508447	3.138617	-1.414747
N	2.023365	4.422397	0.351985
C	-0.747106	0.928853	-0.533645
C	0.491244	0.391240	0.187888
C	1.803677	0.937909	-0.419470
C	-2.743159	-1.496462	-0.691740
C	-3.708459	1.408942	-0.796858
C	-2.691666	0.225083	1.845823
C	0.547976	-1.123856	0.090196
C	0.488045	-1.934793	1.217948
C	0.634568	-1.733342	-1.161007
C	0.504330	-3.319489	1.106378
C	0.655041	-3.111908	-1.292254
C	2.169044	3.156496	0.664057
C	0.587576	-3.883508	-0.148726
C	1.619209	4.347675	-0.928788
H	-0.786712	2.019991	-0.421975
H	-0.649950	0.763006	-1.611089
H	1.918628	0.635277	-1.457828
H	2.652622	0.537570	0.135879
H	-2.133927	-2.248249	-0.187884
H	-2.530716	-1.561316	-1.760389
H	-3.789721	-1.778441	-0.551295
H	-3.617761	2.419628	-0.393063
H	-4.731066	1.074310	-0.610182
H	-3.581740	1.478737	-1.879399
H	-2.515503	1.202484	2.299394
H	-2.037517	-0.494795	2.339296
H	-3.720005	-0.056603	2.084068
H	-0.090973	1.530130	1.663794
H	0.417534	-1.500068	2.204178
H	0.670535	-1.136068	-2.063651
H	0.452803	-3.944322	1.988363
H	0.716007	-3.574909	-2.268151
H	2.505071	2.769267	1.612242
H	1.398936	5.216981	-1.528299

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	C12	1.884001
Si1	C10	1.883407
Si1	C7	1.906622
Si1	C11	1.884700
F2	C19	1.343588
O3	H34	0.962014
O3	C8	1.411962
N4	C9	1.443100
N4	C18	1.333334
N4	N5	1.336771
N5	C20	1.307764
N6	C18	1.311913
N6	C20	1.345104
C7	H21	1.097552
C7	H22	1.094454
C7	C8	1.530735
C8	C13	1.519302
C8	C9	1.546031
C9	H24	1.090592
C9	H23	1.087652
C10	H26	1.091489
C10	H27	1.092945
C10	H25	1.090971
C11	H30	1.092165
C11	H29	1.092040
C11	H28	1.092137
C12	H33	1.092515
C12	H32	1.090711
C12	H31	1.091821
C13	C14	1.390336
C13	C15	1.394446
C14	C16	1.389279
C14	H35	1.080096
C15	H36	1.082957
C15	C17	1.384951
C16	C19	1.378526
C16	H37	1.082113
C17	H38	1.081879
C17	C19	1.381150
C18	H39	1.077922
C20	H40	1.078715

Solvation input


CPCM Dielectric	-0.02889715Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Si	2.4700
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1174.48749109	Eh
Nuclear Repulsion	1758.23995761	Eh
Electronic Energy	-2932.72744870	Eh
One Electron Energy	-5100.56314598	Eh
Two Electron Energy	2167.83569728	Eh
Potential Energy	-2344.54446319	Eh
Kinetic Energy	1170.05697209	Eh
Virial Ratio	2.00378658
Dispersion correction	-0.022167299	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.73132	18.23227	-0.49905
y	8.05754	-8.58305	-0.52551
z	0.59389	-0.65273	-0.05884
μ [Debye]			1.84813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.48749109	Eh
Final Single Point Energy	-1174.50965839
CPCM Dielectric	-0.02889715	Eh
Nuclear Repulsion	1758.23995761	Eh
Dispersion correction	-0.022167299	Eh

Report data

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