simeconazole_CONF24_water

Title:	simeconazole_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434176
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_water
Si	-2.391063	0.332014	0.109127
F	0.399513	-5.173199	-0.897070
O	0.544442	0.478935	1.715264
N	1.928445	2.338593	-0.151295
N	1.863537	2.960667	1.031946
N	1.805005	4.454569	-0.637041
C	-0.664750	1.012843	-0.313626
C	0.554649	0.325572	0.314463
C	1.874089	0.899103	-0.252537
C	-2.641704	0.043830	1.952178
C	-2.767421	-1.263447	-0.821279
C	-3.594294	1.663116	-0.472286
C	0.540539	-1.162058	0.011379
C	0.466211	-2.117029	1.019712
C	0.570896	-1.599294	-1.312202
C	0.413488	-3.472743	0.720668
C	0.527616	-2.946476	-1.629928
C	1.876095	3.239276	-1.129135
C	0.446400	-3.863630	-0.600718
C	1.793931	4.222239	0.685980
H	-0.669136	2.072486	-0.029821
H	-0.577229	1.011176	-1.406009
H	1.984572	0.656967	-1.307458
H	2.724675	0.468743	0.277587
H	-2.414339	0.933252	2.541899
H	-2.022512	-0.770627	2.329504
H	-3.683263	-0.221045	2.150126
H	-2.203985	-2.114493	-0.435733
H	-2.542515	-1.175298	-1.885795
H	-3.828740	-1.508613	-0.732918
H	-3.438926	2.603276	0.061377
H	-4.632348	1.364969	-0.311050
H	-3.478001	1.872080	-1.537940
H	0.696608	1.413168	1.914562
H	0.438309	-1.821364	2.057914
H	0.616758	-0.887023	-2.126448
H	0.350247	-4.209013	1.511055
H	0.550456	-3.273536	-2.660924
H	1.903449	2.970170	-2.173134
H	1.738064	5.006476	1.424264

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	1.882208
Si1	C7	1.903262
Si1	C12	1.886170
Si1	C11	1.884886
F2	C19	1.343501
O3	C8	1.409208
O3	H34	0.967298
N4	N5	1.338375
N4	C18	1.330467
N4	C9	1.444069
N5	C20	1.310001
N6	C18	1.313068
N6	C20	1.343311
C7	H22	1.095885
C7	H21	1.096999
C7	C8	1.534200
C8	C13	1.518256
C8	C9	1.546399
C9	H23	1.087977
C9	H24	1.090751
C10	H25	1.091117
C10	H27	1.092789
C10	H26	1.090465
C11	H29	1.091580
C11	H30	1.092846
C11	H28	1.091048
C12	H32	1.091991
C12	H33	1.092158
C12	H31	1.092170
C13	C14	1.390766
C13	C15	1.394261
C14	C16	1.389305
C14	H35	1.079842
C15	H36	1.082788
C15	C17	1.384819
C16	C19	1.378382
C16	H37	1.082037
C17	C19	1.380956
C17	H38	1.081870
C18	H39	1.078471
C20	H40	1.078523

Solvation input


CPCM Dielectric	-0.02902144Eh
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	-1174.48887241	Eh
Nuclear Repulsion	1762.32040009	Eh
Electronic Energy	-2936.80927250	Eh
One Electron Energy	-5108.96497792	Eh
Two Electron Energy	2172.15570542	Eh
Potential Energy	-2344.54495869	Eh
Kinetic Energy	1170.05608628	Eh
Virial Ratio	2.00378852
Dispersion correction	-0.022101492	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.64006	17.71176	0.07171
y	8.98706	-9.03976	-0.05270
z	0.86223	-2.00489	-1.14266
μ [Debye]			2.91320

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.48887241	Eh
Final Single Point Energy	-1174.5109739
CPCM Dielectric	-0.02902144	Eh
Nuclear Repulsion	1762.32040009	Eh
Dispersion correction	-0.022101492	Eh

Report data

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