simeconazole_CONF38_water

Title:	simeconazole_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206610
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_CONF38_water
Si	-3.483145	0.659367	0.028070
F	3.373523	-3.826445	-0.459878
O	-0.766274	0.530699	1.398237
N	1.277329	1.776240	-0.223860
N	2.362854	1.419057	-0.916081
N	2.953761	2.382975	1.021276
C	-1.922576	-0.236914	-0.592327
C	-0.584798	0.155683	0.046940
C	-0.049037	1.411963	-0.659662
C	-3.984954	0.018994	1.729496
C	-4.837839	0.192534	-1.198963
C	-3.337810	2.536793	0.062597
C	0.459191	-0.948191	-0.066067
C	1.354645	-1.201303	0.968631
C	0.581270	-1.686976	-1.240551
C	2.338630	-2.173204	0.846520
C	1.560083	-2.657241	-1.384909
C	1.646272	2.336498	0.928254
C	2.424087	-2.883742	-0.331659
C	3.335120	1.804575	-0.132807
H	-1.873508	-0.135881	-1.680610
H	-2.111911	-1.301513	-0.413704
H	-0.717449	2.255713	-0.487806
H	-0.001017	1.244885	-1.732892
H	-3.376466	0.431878	2.535077
H	-3.908515	-1.069361	1.781784
H	-5.023868	0.278497	1.945517
H	-4.614713	0.560187	-2.202873
H	-5.801725	0.613876	-0.905347
H	-4.964952	-0.889850	-1.269819
H	-2.612006	2.889160	0.796443
H	-4.302833	2.975106	0.328942
H	-3.060127	2.945968	-0.910774
H	-1.060447	-0.240604	1.897238
H	1.301137	-0.642356	1.892689
H	-0.093182	-1.512941	-2.068965
H	3.025860	-2.369234	1.659061
H	1.645944	-3.227017	-2.300657
H	0.943591	2.714850	1.652214
H	4.368754	1.670796	-0.411264

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	1.903572
Si1	C11	1.886462
Si1	C10	1.885932
Si1	C12	1.883359
F2	C19	1.344083
O3	C8	1.414063
O3	H34	0.964597
N4	C9	1.442868
N4	N5	1.336082
N4	C18	1.333182
N5	C20	1.306692
N6	C20	1.346064
N6	C18	1.311618
C7	C8	1.533768
C7	H22	1.095958
C7	H21	1.094064
C8	C9	1.537714
C8	C13	1.523556
C9	H23	1.090056
C9	H24	1.087218
C10	H27	1.092405
C10	H26	1.092288
C10	H25	1.090730
C11	H29	1.092161
C11	H28	1.092149
C11	H30	1.092123
C12	H32	1.092853
C12	H33	1.091780
C12	H31	1.090635
C13	C15	1.392882
C13	C14	1.391583
C14	C16	1.388427
C14	H35	1.081281
C15	C17	1.385759
C15	H36	1.082332
C16	C19	1.378504
C16	H37	1.082098
C17	C19	1.380993
C17	H38	1.081948
C18	H39	1.077511
C20	H40	1.078812

Solvation input


CPCM Dielectric	-0.03109888Eh
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	-1174.48625011	Eh
Nuclear Repulsion	1756.17139624	Eh
Electronic Energy	-2930.65764635	Eh
One Electron Energy	-5096.80272367	Eh
Two Electron Energy	2166.14507732	Eh
Potential Energy	-2344.54421193	Eh
Kinetic Energy	1170.05796182	Eh
Virial Ratio	2.00378467
Dispersion correction	-0.021483614	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.24659	30.68870	-2.55789
y	10.31229	-10.57639	-0.26410
z	0.50836	-0.73608	-0.22773
μ [Debye]			6.56178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.48625011	Eh
Final Single Point Energy	-1174.50773372
CPCM Dielectric	-0.03109888	Eh
Nuclear Repulsion	1756.17139624	Eh
Dispersion correction	-0.021483614	Eh

Report data

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