simeconazole_CONF61_octanol

Title:	simeconazole_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206639
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_CONF61_octanol
Si	-2.466643	0.276169	-0.174453
F	0.661421	-5.243058	0.014250
O	0.368750	0.840208	1.631238
N	1.874036	2.360313	-0.259283
N	1.689796	3.012793	-1.410225
N	1.963405	4.462303	0.272154
C	-0.704393	0.906613	-0.542105
C	0.465170	0.385422	0.300461
C	1.822388	0.919955	-0.195984
C	-3.606781	1.381185	-1.186153
C	-2.906735	0.456700	1.654252
C	-2.738808	-1.517212	-0.673844
C	0.535544	-1.136358	0.239620
C	0.626535	-1.784815	-0.991748
C	0.505185	-1.912496	1.392319
C	0.673444	-3.165958	-1.079231
C	0.543229	-3.299968	1.325541
C	2.030806	3.236538	0.735398
C	0.624815	-3.902533	0.088403
C	1.750853	4.267218	-1.043561
H	-0.741586	1.999034	-0.465245
H	-0.519990	0.703829	-1.601750
H	2.044371	0.546474	-1.193130
H	2.613703	0.570768	0.469273
H	-4.653779	1.097133	-1.057646
H	-3.382865	1.318953	-2.253707
H	-3.516826	2.430611	-0.896437
H	-3.972451	0.254610	1.789642
H	-2.733981	1.465399	2.038450
H	-2.382215	-0.252333	2.300188
H	-3.798503	-1.769384	-0.577911
H	-2.183019	-2.216571	-0.047446
H	-2.455588	-1.704910	-1.711040
H	-0.554283	0.890173	1.898171
H	0.649134	-1.215387	-1.912918
H	0.450106	-1.445907	2.366111
H	0.740000	-3.659262	-2.040302
H	0.512657	-3.897685	2.227507
H	2.200190	2.944414	1.759110
H	1.647802	5.073256	-1.753877

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	1.907394
Si1	C11	1.889559
Si1	C10	1.882687
Si1	C12	1.881404
F2	C19	1.343073
O3	C8	1.409643
O3	H34	0.962154
N4	C9	1.442673
N4	N5	1.335793
N4	C18	1.334817
N5	C20	1.308340
N6	C20	1.346975
N6	C18	1.312112
C7	C8	1.532787
C7	H21	1.095753
C7	H22	1.094520
C8	C9	1.540852
C8	C13	1.524621
C9	H24	1.091182
C9	H23	1.087688
C10	H26	1.092558
C10	H25	1.092431
C10	H27	1.092393
C11	H30	1.093198
C11	H29	1.093127
C11	H28	1.093125
C12	H31	1.093502
C12	H33	1.091430
C12	H32	1.091045
C13	C14	1.394648
C13	C15	1.389974
C14	C16	1.384706
C14	H35	1.083196
C15	C17	1.389599
C15	H36	1.081208
C16	C19	1.381404
C16	H37	1.082329
C17	C19	1.378496
C17	H38	1.082471
C18	H39	1.077967
C20	H40	1.079289

Solvation input


CPCM Dielectric	-0.02465606Eh
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	-1174.49646359	Eh
Nuclear Repulsion	1753.05803842	Eh
Electronic Energy	-2927.55450201	Eh
One Electron Energy	-5090.26301523	Eh
Two Electron Energy	2162.70851321	Eh
Potential Energy	-2344.51859739	Eh
Kinetic Energy	1170.02213380	Eh
Virial Ratio	2.00382414
Dispersion correction	-0.021778348	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.34775	18.43093	-0.91682
y	7.81977	-8.83595	-1.01618
z	-0.70040	0.85197	0.15157
μ [Debye]			3.50008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.49646359	Eh
Final Single Point Energy	-1174.51824194
CPCM Dielectric	-0.02465606	Eh
Nuclear Repulsion	1753.05803842	Eh
Dispersion correction	-0.021778348	Eh

Report data

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