simeconazole_CONF16_water

Title:	simeconazole_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206624
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_CONF16_water
Si	-2.418619	0.304639	-0.221691
F	0.643583	-5.243430	0.166251
O	0.281081	0.792757	1.636637
N	1.886347	2.341749	-0.322512
N	1.591365	3.151309	0.700958
N	1.912377	4.345495	-1.165880
C	-0.647506	0.888391	-0.598165
C	0.487410	0.385893	0.303640
C	1.861158	0.903804	-0.182495
C	-3.517157	1.295308	-1.393006
C	-2.933974	0.664829	1.552608
C	-2.681342	-1.526969	-0.581161
C	0.552596	-1.131348	0.289993
C	0.726092	-1.809044	-0.916043
C	0.421610	-1.880438	1.454502
C	0.760871	-3.192420	-0.969506
C	0.448908	-3.269086	1.420683
C	2.061776	3.066487	-1.424098
C	0.616775	-3.900683	0.207165
C	1.620547	4.337121	0.144980
H	-0.676478	1.984866	-0.568902
H	-0.436435	0.640741	-1.643964
H	2.108326	0.491870	-1.158664
H	2.641406	0.595872	0.515004
H	-3.414472	2.370635	-1.232323
H	-4.571510	1.045500	-1.256119
H	-3.269905	1.097677	-2.438341
H	-4.000028	0.465398	1.683192
H	-2.762831	1.708030	1.823681
H	-2.393722	0.045170	2.268202
H	-2.359708	-1.793252	-1.589377
H	-3.744151	-1.770651	-0.504500
H	-2.148708	-2.175016	0.116119
H	0.389905	1.754008	1.675375
H	0.826190	-1.263420	-1.846067
H	0.284874	-1.393800	2.408763
H	0.893701	-3.707822	-1.911469
H	0.340037	-3.845434	2.330056
H	2.303907	2.628672	-2.379273
H	1.424200	5.231814	0.714289

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	1.902456
Si1	C10	1.886846
Si1	C12	1.884948
Si1	C11	1.882409
F2	C19	1.343638
O3	C8	1.408897
O3	H34	0.968167
N4	C9	1.444965
N4	N5	1.337869
N4	C18	1.330230
N5	C20	1.310005
N6	C20	1.342978
N6	C18	1.313339
C7	C8	1.534207
C7	H21	1.097248
C7	H22	1.095252
C8	C9	1.546526
C8	C13	1.518702
C9	H24	1.090923
C9	H23	1.087974
C10	H27	1.092207
C10	H26	1.092155
C10	H25	1.092104
C11	H28	1.092381
C11	H29	1.091347
C11	H30	1.089919
C12	H32	1.093079
C12	H31	1.091263
C12	H33	1.090809
C13	C14	1.394237
C13	C15	1.390818
C14	C16	1.384845
C14	H35	1.082899
C15	C17	1.389328
C15	H36	1.079874
C16	C19	1.380925
C16	H37	1.081932
C17	C19	1.378303
C17	H38	1.082123
C18	H39	1.078271
C20	H40	1.078490

Solvation input


CPCM Dielectric	-0.02810286Eh
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	-1174.48856345	Eh
Nuclear Repulsion	1758.41705933	Eh
Electronic Energy	-2932.90562278	Eh
One Electron Energy	-5101.22644942	Eh
Two Electron Energy	2168.32082664	Eh
Potential Energy	-2344.54339784	Eh
Kinetic Energy	1170.05483439	Eh
Virial Ratio	2.00378933
Dispersion correction	-0.021865121	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.01900	18.27535	0.25636
y	8.67228	-8.90619	-0.23391
z	-2.97750	1.88038	-1.09712
μ [Debye]			2.92483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.48856345	Eh
Final Single Point Energy	-1174.51042857
CPCM Dielectric	-0.02810286	Eh
Nuclear Repulsion	1758.41705933	Eh
Dispersion correction	-0.021865121	Eh

Report data

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