simeconazole_CONF6_water

Title:	simeconazole_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206594
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_CONF6_water
Si	-3.107167	-0.191545	-0.039629
F	1.970423	-3.950536	0.220647
O	-0.678093	1.710167	1.086332
N	1.771828	2.084029	-0.546491
N	2.042224	2.478684	0.703165
N	3.879454	1.633400	-0.258324
C	-1.841249	0.986428	-0.836652
C	-0.470004	1.117451	-0.175815
C	0.413067	2.044889	-1.037346
C	-4.766115	0.262557	-0.812707
C	-3.235262	-0.017514	1.829205
C	-2.715364	-1.986545	-0.461753
C	0.204536	-0.243634	-0.054034
C	0.520524	-0.973964	-1.199266
C	0.508036	-0.796718	1.183742
C	1.114526	-2.222304	-1.118893
C	1.101860	-2.048630	1.287089
C	2.868423	1.567112	-1.093955
C	1.394193	-2.739519	0.131173
C	3.314361	2.191374	0.824640
H	-2.291198	1.983162	-0.908319
H	-1.717507	0.648332	-1.870624
H	-0.002103	3.053451	-1.039670
H	0.453594	1.703904	-2.069703
H	-5.062036	1.282202	-0.556599
H	-5.561093	-0.402836	-0.469286
H	-4.736084	0.197029	-1.902513
H	-3.427559	1.011114	2.137154
H	-2.327830	-0.350319	2.333931
H	-4.059710	-0.629165	2.203593
H	-3.543157	-2.636114	-0.166617
H	-1.820414	-2.347069	0.047797
H	-2.560157	-2.124394	-1.533504
H	0.177742	2.013175	1.427489
H	0.296032	-0.580381	-2.183223
H	0.274837	-0.263589	2.094437
H	1.352893	-2.782431	-2.013353
H	1.332118	-2.472406	2.255762
H	2.892116	1.175032	-2.098101
H	3.855150	2.401289	1.733870

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	1.904052
Si1	C10	1.885727
Si1	C12	1.885132
Si1	C11	1.881286
F2	C19	1.344101
O3	C8	1.409833
O3	H34	0.969874
N4	C9	1.445234
N4	N5	1.338098
N4	C18	1.330203
N5	C20	1.309823
N6	C20	1.342936
N6	C18	1.313338
C7	C8	1.527804
C7	H21	1.095933
C7	H22	1.094860
C8	C9	1.543435
C8	C13	1.523938
C9	H23	1.090674
C9	H24	1.087968
C10	H27	1.092187
C10	H25	1.092171
C10	H26	1.092097
C11	H30	1.092702
C11	H28	1.090819
C11	H29	1.090385
C12	H31	1.092834
C12	H33	1.091669
C12	H32	1.091125
C13	C14	1.394556
C13	C15	1.389282
C14	C16	1.384793
C14	H35	1.083271
C15	C17	1.389457
C15	H36	1.080728
C16	C19	1.381445
C16	H37	1.081952
C17	C19	1.378016
C17	H38	1.082096
C18	H39	1.078238
C20	H40	1.078525

Solvation input


CPCM Dielectric	-0.02999605Eh
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	-1174.49007504	Eh
Nuclear Repulsion	1790.96847407	Eh
Electronic Energy	-2965.45854910	Eh
One Electron Energy	-5166.58583796	Eh
Two Electron Energy	2201.12728886	Eh
Potential Energy	-2344.55528376	Eh
Kinetic Energy	1170.06520873	Eh
Virial Ratio	2.00378173
Dispersion correction	-0.022953123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.53381	25.67574	-0.85807
y	4.54011	-4.11523	0.42487
z	-2.48373	0.91582	-1.56790
μ [Debye]			4.66967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.49007504	Eh
Final Single Point Energy	-1174.51302816
CPCM Dielectric	-0.02999605	Eh
Nuclear Repulsion	1790.96847407	Eh
Dispersion correction	-0.022953123	Eh

Report data

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