simeconazole_CONF48_octanol

Title:	simeconazole_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434192
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20FN3OSi
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
simeconazole_CONF48_octanol
Si	-3.162469	-0.114843	-0.045245
F	2.125052	-4.095362	0.424461
O	-0.542725	1.492231	0.946640
N	1.775115	2.058683	-0.583710
N	1.924042	3.135902	0.189413
N	3.803391	1.920784	0.176426
C	-1.762467	0.746166	-1.004820
C	-0.403078	0.886268	-0.313599
C	0.510784	1.757079	-1.207044
C	-4.614118	-0.182293	-1.248421
C	-3.690820	0.874471	1.468678
C	-2.723331	-1.869838	0.474566
C	0.265050	-0.459306	-0.091985
C	0.400784	-1.353407	-1.152185
C	0.792826	-0.819638	1.143437
C	1.025486	-2.579377	-0.990885
C	1.420260	-2.045250	1.326311
C	2.900174	1.339695	-0.576594
C	1.522537	-2.906620	0.255137
C	3.153129	3.014306	0.619886
H	-2.127334	1.749283	-1.263646
H	-1.651542	0.238101	-1.967602
H	0.022291	2.706650	-1.429815
H	0.699196	1.259890	-2.158198
H	-5.492329	-0.641912	-0.788766
H	-4.375228	-0.764541	-2.141457
H	-4.910264	0.815110	-1.582141
H	-4.617368	0.469097	1.883198
H	-3.881417	1.922688	1.227393
H	-2.942598	0.848748	2.261466
H	-3.596525	-2.360684	0.912824
H	-1.926898	-1.898728	1.219400
H	-2.401149	-2.479285	-0.371803
H	-0.988355	2.339691	0.840113
H	0.013996	-1.107819	-2.133384
H	0.720258	-0.150581	1.988427
H	1.120666	-3.266328	-1.821698
H	1.824223	-2.319007	2.292414
H	3.017061	0.423299	-1.133739
H	3.601207	3.744593	1.275975

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	C12	1.882300
Si1	C10	1.886655
Si1	C7	1.903188
Si1	C11	1.884107
F2	C19	1.343429
O3	H34	0.963391
O3	C8	1.405309
N4	C18	1.335197
N4	C9	1.441542
N4	N5	1.334279
N5	C20	1.307955
N6	C18	1.311680
N6	C20	1.347326
C7	C8	1.531455
C7	H21	1.098345
C7	H22	1.094250
C8	C9	1.546512
C8	C13	1.518577
C9	H23	1.090843
C9	H24	1.089674
C10	H26	1.092517
C10	H25	1.092606
C10	H27	1.092650
C11	H28	1.092999
C11	H30	1.090418
C11	H29	1.092385
C12	H33	1.091589
C12	H32	1.090834
C12	H31	1.093374
C13	C14	1.393508
C13	C15	1.390918
C14	C16	1.385378
C14	H35	1.082899
C15	H36	1.080237
C15	C17	1.388971
C16	C19	1.380840
C16	H37	1.082225
C17	C19	1.378344
C17	H38	1.082351
C18	H39	1.078821
C20	H40	1.079141

Solvation input


CPCM Dielectric	-0.02877272Eh
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	-1174.49572391	Eh
Nuclear Repulsion	1769.84048357	Eh
Electronic Energy	-2944.33620749	Eh
One Electron Energy	-5124.18358327	Eh
Two Electron Energy	2179.84737578	Eh
Potential Energy	-2344.53639882	Eh
Kinetic Energy	1170.04067491	Eh
Virial Ratio	2.00380760
Dispersion correction	-0.022293998	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.25067	26.33407	-1.91660
y	5.24519	-5.07919	0.16600
z	-3.11376	1.52068	-1.59307
μ [Debye]			6.34881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.49572391	Eh
Final Single Point Energy	-1174.51801791
CPCM Dielectric	-0.02877272	Eh
Nuclear Repulsion	1769.84048357	Eh
Dispersion correction	-0.022293998	Eh

Report data

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