simeconazole_CONF22_octanol

Title:	simeconazole_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206665
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H20FN3OSi
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
simeconazole_CONF22_octanol
Si	-3.162824	-0.199641	-0.134543
F	2.024498	-3.940628	0.549039
O	-0.629912	1.764743	0.982200
N	1.773147	2.057795	-0.543068
N	2.781879	1.340948	-1.043105
N	3.469118	2.521308	0.729154
C	-1.822456	0.891965	-0.938948
C	-0.474384	1.053223	-0.225173
C	0.438125	1.945262	-1.082344
C	-2.765418	-2.035313	-0.243681
C	-4.746123	0.151542	-1.090291
C	-3.437170	0.235220	1.682781
C	0.200642	-0.292785	0.000357
C	0.403318	-1.161957	-1.070572
C	0.649083	-0.681363	1.256365
C	1.015974	-2.390545	-0.897871
C	1.262157	-1.913159	1.453107
C	2.195267	2.752543	0.516094
C	1.432979	-2.747438	0.370311
C	3.776172	1.650790	-0.252225
H	-2.254941	1.888348	-1.088817
H	-1.665999	0.494145	-1.946952
H	0.000866	2.941618	-1.163406
H	0.532478	1.542876	-2.088424
H	-2.547577	-2.353003	-1.265026
H	-3.621632	-2.621709	0.100741
H	-1.912187	-2.313336	0.376886
H	-4.632591	-0.067446	-2.154556
H	-5.050398	1.197067	-1.004468
H	-5.573773	-0.458721	-0.721381
H	-3.586844	1.304324	1.849409
H	-2.628984	-0.105113	2.336461
H	-4.339585	-0.265935	2.042530
H	-1.286377	1.333212	1.539181
H	0.077859	-0.892131	-2.067664
H	0.536409	-0.026702	2.109665
H	1.165601	-3.058821	-1.735863
H	1.604529	-2.208988	2.436352
H	1.557680	3.410493	1.083799
H	4.763140	1.236728	-0.390502

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	1.906635
Si1	C12	1.888660
Si1	C11	1.882450
Si1	C10	1.881365
F2	C19	1.343704
O3	C8	1.410035
O3	H34	0.963013
N4	C9	1.444218
N4	C18	1.335172
N4	N5	1.334709
N5	C20	1.307712
N6	C20	1.347289
N6	C18	1.312083
C7	C8	1.533876
C7	H21	1.096487
C7	H22	1.094903
C8	C9	1.537254
C8	C13	1.522584
C9	H23	1.091097
C9	H24	1.087664
C10	H26	1.093430
C10	H25	1.091571
C10	H27	1.091056
C11	H30	1.092483
C11	H28	1.092477
C11	H29	1.092278
C12	H32	1.093750
C12	H33	1.093128
C12	H31	1.092314
C13	C14	1.394068
C13	C15	1.389118
C14	C16	1.383691
C14	H35	1.083015
C15	C17	1.389924
C15	H36	1.081387
C16	C19	1.381865
C16	H37	1.082225
C17	C19	1.377552
C17	H38	1.082360
C18	H39	1.077824
C20	H40	1.079200

Solvation input


CPCM Dielectric	-0.02686447Eh
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	-1174.49569539	Eh
Nuclear Repulsion	1779.85723526	Eh
Electronic Energy	-2954.35293065	Eh
One Electron Energy	-5144.32547191	Eh
Two Electron Energy	2189.97254125	Eh
Potential Energy	-2344.53040179	Eh
Kinetic Energy	1170.03470640	Eh
Virial Ratio	2.00381270
Dispersion correction	-0.022537139	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.76122	26.11045	-2.65076
y	4.56864	-4.38977	0.17887
z	-2.27608	1.71608	-0.56000
μ [Debye]			6.90142

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.49569539	Eh
Final Single Point Energy	-1174.51823253
CPCM Dielectric	-0.02686447	Eh
Nuclear Repulsion	1779.85723526	Eh
Dispersion correction	-0.022537139	Eh

Report data

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