simeconazole_CONF24_octanol

Title:	simeconazole_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434197
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_CONF24_octanol
Si	-2.427876	0.326026	0.108084
F	0.477240	-5.184764	-0.881379
O	0.501915	0.480088	1.687566
N	1.899265	2.350970	-0.154498
N	1.737939	2.953403	1.027795
N	2.033315	4.474658	-0.580618
C	-0.705572	1.001646	-0.341367
C	0.520126	0.328210	0.290020
C	1.837273	0.911390	-0.273377
C	-2.669754	0.060686	1.956670
C	-2.818371	-1.282475	-0.796132
C	-3.634926	1.654786	-0.476056
C	0.528530	-1.161578	-0.009831
C	0.513696	-2.110468	1.007151
C	0.531081	-1.610366	-1.329547
C	0.491766	-3.469479	0.720696
C	0.516592	-2.961307	-1.635104
C	2.068819	3.270388	-1.103284
C	0.494521	-3.872739	-0.597549
C	1.822483	4.224900	0.722615
H	-0.710819	2.064640	-0.072139
H	-0.628414	0.987227	-1.434476
H	1.948372	0.678205	-1.330782
H	2.687715	0.474368	0.253818
H	-2.428963	0.952263	2.538414
H	-2.058845	-0.757451	2.339974
H	-3.713648	-0.189728	2.163649
H	-2.233864	-2.124793	-0.422471
H	-2.632917	-1.204375	-1.869422
H	-3.873422	-1.539980	-0.669744
H	-3.473391	2.598697	0.050392
H	-4.673426	1.363027	-0.304074
H	-3.528599	1.859020	-1.544148
H	0.672683	1.411240	1.892146
H	0.513497	-1.805653	2.043232
H	0.531055	-0.906935	-2.153128
H	0.475900	-4.199482	1.519728
H	0.516660	-3.295718	-2.664297
H	2.217689	3.020125	-2.141919
H	1.732122	4.995957	1.471858

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	C10	1.883131
Si1	C7	1.903891
Si1	C12	1.887801
Si1	C11	1.886099
F2	C19	1.342486
O3	C8	1.405892
O3	H34	0.968534
N4	N5	1.336701
N4	C18	1.332018
N4	C9	1.445810
N5	C20	1.310339
N6	C18	1.313281
N6	C20	1.343594
C7	H22	1.095924
C7	H21	1.096571
C7	C8	1.534438
C8	C13	1.519687
C8	C9	1.546736
C9	H23	1.088496
C9	H24	1.091867
C10	H25	1.091474
C10	H27	1.093280
C10	H26	1.090633
C11	H28	1.091224
C11	H29	1.091991
C11	H30	1.093351
C12	H32	1.092329
C12	H33	1.092629
C12	H31	1.092799
C13	C14	1.390994
C13	C15	1.393940
C14	H35	1.079989
C14	C16	1.389046
C15	H36	1.083098
C15	C17	1.385141
C16	H37	1.082409
C16	C19	1.378549
C17	H38	1.082159
C17	C19	1.381201
C18	H39	1.078683
C20	H40	1.078916

Solvation input


CPCM Dielectric	-0.02435847Eh
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	-1174.49799999	Eh
Nuclear Repulsion	1757.05200074	Eh
Electronic Energy	-2931.55000073	Eh
One Electron Energy	-5098.52852372	Eh
Two Electron Energy	2166.97852299	Eh
Potential Energy	-2344.52648462	Eh
Kinetic Energy	1170.02848463	Eh
Virial Ratio	2.00382001
Dispersion correction	-0.021823479	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.98309	18.10931	0.12622
y	8.98787	-9.00425	-0.01638
z	0.84888	-1.90173	-1.05285
μ [Debye]			2.69562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.49799999	Eh
Final Single Point Energy	-1174.51982347
CPCM Dielectric	-0.02435847	Eh
Nuclear Repulsion	1757.05200074	Eh
Dispersion correction	-0.021823479	Eh

Report data

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