simeconazole_CONF145_octanol

Title:	simeconazole_CONF145_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206672
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_CONF145_octanol
Si	-2.416888	0.301128	0.140368
F	0.402263	-5.193897	-0.729933
O	0.468675	0.642482	1.680920
N	1.918525	2.364486	-0.162055
N	1.601845	3.153537	-1.192774
N	2.109610	4.386832	0.604055
C	-0.704354	0.993408	-0.323695
C	0.530197	0.348278	0.306234
C	1.844337	0.928415	-0.267391
C	-2.652167	0.051380	1.991470
C	-2.787166	-1.311523	-0.765322
C	-3.649868	1.603505	-0.448092
C	0.530261	-1.152610	0.043052
C	0.627202	-1.638143	-1.260945
C	0.386372	-2.072596	1.076042
C	0.586780	-2.995503	-1.532221
C	0.342411	-3.438071	0.825560
C	2.212557	3.114002	0.903415
C	0.444351	-3.875921	-0.477345
C	1.731331	4.354041	-0.689234
H	-0.713188	2.061726	-0.082224
H	-0.626554	0.945587	-1.414683
H	1.962347	0.681336	-1.320082
H	2.697695	0.495927	0.260351
H	-2.386055	0.942804	2.561742
H	-2.058785	-0.776938	2.380631
H	-3.700071	-0.172555	2.207488
H	-3.840233	-1.579138	-0.644681
H	-2.196399	-2.150473	-0.393668
H	-2.598093	-1.226408	-1.837663
H	-3.520283	2.550960	0.080584
H	-4.679445	1.278304	-0.280862
H	-3.545995	1.811482	-1.515849
H	1.229619	0.255870	2.130183
H	0.719455	-0.956640	-2.097633
H	0.285714	-1.741570	2.100359
H	0.658555	-3.360838	-2.548354
H	0.226605	-4.145214	1.636744
H	2.507389	2.702265	1.855365
H	1.552446	5.240878	-1.277531

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	1.904568
Si1	C12	1.887514
Si1	C11	1.886272
Si1	C10	1.882633
F2	C19	1.342622
O3	C8	1.407161
O3	H34	0.964542
N4	C9	1.441839
N4	N5	1.336140
N4	C18	1.335461
N5	C20	1.308254
N6	C20	1.347875
N6	C18	1.311606
C7	C8	1.528764
C7	H21	1.095303
C7	H22	1.094803
C8	C9	1.546793
C8	C13	1.523788
C9	H24	1.092601
C9	H23	1.087719
C10	H27	1.093121
C10	H25	1.091175
C10	H26	1.090715
C11	H28	1.093216
C11	H30	1.092203
C11	H29	1.091315
C12	H33	1.092771
C12	H31	1.092685
C12	H32	1.092589
C13	C14	1.394829
C13	C15	1.390736
C14	C16	1.384793
C14	H35	1.083053
C15	C17	1.388955
C15	H36	1.081173
C16	C19	1.381371
C16	H37	1.082196
C17	C19	1.378284
C17	H38	1.082350
C18	H39	1.078268
C20	H40	1.079154

Solvation input


CPCM Dielectric	-0.02905664Eh
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	-1174.49531130	Eh
Nuclear Repulsion	1756.60968460	Eh
Electronic Energy	-2931.10499590	Eh
One Electron Energy	-5097.54572287	Eh
Two Electron Energy	2166.44072697	Eh
Potential Energy	-2344.51294866	Eh
Kinetic Energy	1170.01763736	Eh
Virial Ratio	2.00382701
Dispersion correction	-0.021994976	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.18391	17.72948	0.54557
y	7.50785	-8.84455	-1.33670
z	2.32708	-2.06438	0.26270
μ [Debye]			3.72997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.4953113	Eh
Final Single Point Energy	-1174.51730628
CPCM Dielectric	-0.02905664	Eh
Nuclear Repulsion	1756.6096846	Eh
Dispersion correction	-0.021994976	Eh

Report data

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