simeconazole_CONF51_water

Title:	simeconazole_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206603
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_CONF51_water
Si	-2.548926	0.375011	-0.040802
F	1.042041	-5.267349	0.176469
O	0.271305	0.796392	1.404044
N	1.807279	2.318550	-0.465295
N	1.363315	3.107533	-1.449440
N	2.078958	4.344178	0.280853
C	-0.821217	0.737978	-0.753301
C	0.395332	0.329360	0.077031
C	1.718313	0.879066	-0.516844
C	-3.742027	0.655679	-1.472325
C	-2.962634	1.603243	1.330367
C	-2.755158	-1.378691	0.607188
C	0.551531	-1.181084	0.126682
C	0.629035	-1.908478	-1.059754
C	0.658018	-1.870689	1.330152
C	0.794783	-3.284549	-1.055377
C	0.820339	-3.249382	1.355285
C	2.220708	3.069881	0.556562
C	0.884307	-3.932971	0.159885
C	1.549816	4.304430	-0.955605
H	-0.795938	1.818594	-0.939420
H	-0.759157	0.292031	-1.749479
H	1.838796	0.570821	-1.553726
H	2.561835	0.478948	0.046106
H	-3.569877	-0.054420	-2.284024
H	-3.637532	1.659137	-1.890639
H	-4.780627	0.542470	-1.154453
H	-2.415343	1.406353	2.253559
H	-4.026609	1.557329	1.574021
H	-2.748460	2.631428	1.029682
H	-2.165444	-1.558125	1.506410
H	-2.465275	-2.128455	-0.130992
H	-3.802820	-1.557957	0.861962
H	-0.127352	1.672875	1.396591
H	0.557982	-1.409127	-2.017645
H	0.605468	-1.346234	2.272839
H	0.853329	-3.838479	-1.982903
H	0.894248	-3.778840	2.296080
H	2.636257	2.654181	1.460630
H	1.295773	5.190327	-1.516085

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	1.903780
Si1	C11	1.886747
Si1	C10	1.884548
Si1	C12	1.880929
F2	C19	1.343771
O3	C8	1.412255
O3	H34	0.962915
N4	C9	1.443152
N4	N5	1.337213
N4	C18	1.334022
N5	C20	1.308135
N6	C20	1.345511
N6	C18	1.311465
C7	C8	1.528532
C7	H21	1.096818
C7	H22	1.093202
C8	C9	1.550852
C8	C13	1.519311
C9	H24	1.090200
C9	H23	1.088419
C10	H26	1.092169
C10	H25	1.092122
C10	H27	1.092039
C11	H29	1.092483
C11	H30	1.092450
C11	H28	1.091135
C12	H33	1.092997
C12	H32	1.091370
C12	H31	1.090211
C13	C14	1.393822
C13	C15	1.391127
C14	C16	1.386024
C14	H35	1.082569
C15	C17	1.388443
C15	H36	1.080034
C16	C19	1.380336
C16	H37	1.081929
C17	C19	1.378538
C17	H38	1.082074
C18	H39	1.078344
C20	H40	1.078652

Solvation input


CPCM Dielectric	-0.02822821Eh
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	-1174.48716291	Eh
Nuclear Repulsion	1747.84179457	Eh
Electronic Energy	-2922.32895748	Eh
One Electron Energy	-5079.85228240	Eh
Two Electron Energy	2157.52332492	Eh
Potential Energy	-2344.53738100	Eh
Kinetic Energy	1170.05021808	Eh
Virial Ratio	2.00379210
Dispersion correction	-0.021456314	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.91179	19.56601	-0.34578
y	9.30145	-9.79055	-0.48909
z	-0.51815	0.30170	-0.21645
μ [Debye]			1.61885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.48716291	Eh
Final Single Point Energy	-1174.50861922
CPCM Dielectric	-0.02822821	Eh
Nuclear Repulsion	1747.84179457	Eh
Dispersion correction	-0.021456314	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License