simeconazole_CONF31_octanol

Title:	simeconazole_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206660
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_CONF31_octanol
Si	-3.243977	0.037718	0.157969
F	2.176142	-3.959302	-0.493815
O	-0.606577	1.296577	1.323118
N	1.777417	2.008481	-0.256356
N	2.736086	1.425841	-0.979721
N	3.548192	2.091845	0.995432
C	-1.854541	0.996258	-0.724060
C	-0.481529	0.987946	-0.048961
C	0.412658	2.050811	-0.723726
C	-3.906252	1.022660	1.623477
C	-2.715620	-1.671398	0.739517
C	-4.626621	-0.141552	-1.111538
C	0.204078	-0.362641	-0.144704
C	0.773914	-0.972919	0.967001
C	0.330423	-0.994112	-1.379162
C	1.439521	-2.186581	0.858266
C	0.988794	-2.206121	-1.508966
C	2.272882	2.392894	0.921982
C	1.534198	-2.784000	-0.379972
C	3.777892	1.500641	-0.192761
H	-2.197782	2.035046	-0.825134
H	-1.777736	0.631409	-1.751652
H	0.002948	3.046034	-0.538527
H	0.438591	1.907764	-1.802180
H	-4.124966	2.057974	1.350699
H	-3.210234	1.042329	2.463711
H	-4.837985	0.585771	1.991427
H	-2.268649	-2.263615	-0.061125
H	-3.582945	-2.224875	1.109087
H	-1.991279	-1.623417	1.553232
H	-4.311581	-0.738604	-1.970609
H	-4.955597	0.827686	-1.494023
H	-5.502494	-0.632690	-0.680998
H	-1.130834	2.099913	1.411180
H	0.706552	-0.517060	1.943953
H	-0.082959	-0.544266	-2.273135
H	1.876792	-2.654411	1.730952
H	1.078059	-2.687663	-2.474028
H	1.685862	2.890028	1.676913
H	4.742864	1.119571	-0.490304

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	1.904549
Si1	C10	1.885851
Si1	C12	1.885601
Si1	C11	1.881073
F2	C19	1.344019
O3	C8	1.411910
O3	H34	0.963301
N4	C9	1.443189
N4	N5	1.334831
N4	C18	1.334818
N5	C20	1.307769
N6	C20	1.346880
N6	C18	1.312418
C7	C8	1.530029
C7	H21	1.098686
C7	H22	1.093142
C8	C9	1.544202
C8	C13	1.517666
C9	H23	1.092076
C9	H24	1.088209
C10	H27	1.092879
C10	H25	1.092757
C10	H26	1.091247
C11	H29	1.093239
C11	H28	1.091573
C11	H30	1.090461
C12	H32	1.092677
C12	H33	1.092582
C12	H31	1.092577
C13	C15	1.392338
C13	C14	1.390338
C14	C16	1.388464
C14	H35	1.080176
C15	C17	1.385376
C15	H36	1.082790
C16	C19	1.378081
C16	H37	1.082429
C17	C19	1.380593
C17	H38	1.082218
C18	H39	1.077801
C20	H40	1.079313

Solvation input


CPCM Dielectric	-0.03036061Eh
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	-1174.49579859	Eh
Nuclear Repulsion	1778.04100544	Eh
Electronic Energy	-2952.53680403	Eh
One Electron Energy	-5140.88246512	Eh
Two Electron Energy	2188.34566109	Eh
Potential Energy	-2344.53747184	Eh
Kinetic Energy	1170.04167325	Eh
Virial Ratio	2.00380681
Dispersion correction	-0.022498322	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.51300	27.02822	-2.48478
y	7.80722	-6.39502	1.41220
z	1.25369	-1.75874	-0.50505
μ [Debye]			7.37714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.49579859	Eh
Final Single Point Energy	-1174.51829691
CPCM Dielectric	-0.03036061	Eh
Nuclear Repulsion	1778.04100544	Eh
Dispersion correction	-0.022498322	Eh

Report data

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