simeconazole_CONF6_octanol

Title:	simeconazole_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206640
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_octanol
Si	-3.112924	-0.189742	-0.034715
F	1.953158	-3.998983	0.215367
O	-0.672941	1.669214	1.081990
N	1.783657	2.068789	-0.530716
N	2.028332	2.451212	0.725950
N	3.922406	1.814415	-0.270518
C	-1.830767	0.963416	-0.844423
C	-0.459738	1.084215	-0.179158
C	0.429523	2.012307	-1.034120
C	-4.767007	0.283960	-0.808452
C	-3.239788	-0.000305	1.832859
C	-2.752564	-1.993348	-0.449319
C	0.206849	-0.281861	-0.061200
C	0.518376	-1.015141	-1.205538
C	0.504423	-0.838220	1.176680
C	1.105868	-2.266809	-1.124563
C	1.091429	-2.093106	1.280676
C	2.919827	1.685233	-1.109681
C	1.382589	-2.785909	0.125425
C	3.323376	2.283094	0.837315
H	-2.270168	1.964755	-0.922119
H	-1.713413	0.616335	-1.876521
H	0.008201	3.019192	-1.041282
H	0.482726	1.670058	-2.065768
H	-5.057173	1.304669	-0.547845
H	-5.569561	-0.376019	-0.470782
H	-4.737780	0.224391	-1.899101
H	-3.400088	1.036087	2.133694
H	-2.344299	-0.356159	2.343545
H	-4.083080	-0.584350	2.210699
H	-3.584975	-2.630126	-0.138053
H	-1.856215	-2.366311	0.049034
H	-2.616268	-2.143172	-1.522542
H	0.176715	1.989290	1.424168
H	0.296055	-0.622043	-2.190442
H	0.271380	-0.303720	2.086754
H	1.341879	-2.828571	-2.019021
H	1.317981	-2.517921	2.250105
H	2.969743	1.326817	-2.125821
H	3.850109	2.509567	1.751252

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	1.905079
Si1	C10	1.886545
Si1	C12	1.885405
Si1	C11	1.881439
F2	C19	1.343573
O3	C8	1.406476
O3	H34	0.970283
N4	C9	1.445782
N4	N5	1.336160
N4	C18	1.331615
N5	C20	1.310651
N6	C20	1.343797
N6	C18	1.313791
C7	C8	1.528689
C7	H21	1.096262
C7	H22	1.095200
C8	C9	1.543729
C8	C13	1.524604
C9	H23	1.091504
C9	H24	1.088238
C10	H25	1.092684
C10	H27	1.092666
C10	H26	1.092559
C11	H30	1.093167
C11	H28	1.091012
C11	H29	1.090565
C12	H31	1.093289
C12	H33	1.092168
C12	H32	1.091283
C13	C14	1.394367
C13	C15	1.389400
C14	C16	1.385055
C14	H35	1.083508
C15	C17	1.389291
C15	H36	1.080849
C16	C19	1.381488
C16	H37	1.082281
C17	C19	1.378171
C17	H38	1.082398
C18	H39	1.078654
C20	H40	1.078897

Solvation input


CPCM Dielectric	-0.02511397Eh
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	-1174.49873043	Eh
Nuclear Repulsion	1784.79864122	Eh
Electronic Energy	-2959.29737164	Eh
One Electron Energy	-5154.26324097	Eh
Two Electron Energy	2194.96586933	Eh
Potential Energy	-2344.53584824	Eh
Kinetic Energy	1170.03711781	Eh
Virial Ratio	2.00381322
Dispersion correction	-0.022663984	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.58092	25.77077	-0.81015
y	4.68174	-4.24618	0.43557
z	-2.47191	1.02564	-1.44627
μ [Debye]			4.35662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.49873043	Eh
Final Single Point Energy	-1174.52139441
CPCM Dielectric	-0.02511397	Eh
Nuclear Repulsion	1784.79864122	Eh
Dispersion correction	-0.022663984	Eh

Report data

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