simeconazole_CONF2_gas

Title:	simeconazole_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206694
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_CONF2_gas
Si	-3.228648	-0.097621	-0.051509
F	2.334330	-3.952021	0.327143
O	-0.789003	1.493608	0.924795
N	1.719166	2.009643	-0.541061
N	1.839019	2.485395	0.703260
N	3.843015	1.895060	-0.092402
C	-1.807436	0.704004	-1.042040
C	-0.481793	0.896962	-0.306698
C	0.414343	1.847104	-1.134484
C	-4.508117	-0.602249	-1.348763
C	-4.025347	1.139192	1.122207
C	-2.679840	-1.634050	0.887201
C	0.262849	-0.423839	-0.126763
C	0.541557	-1.240987	-1.220166
C	0.714520	-0.831990	1.122101
C	1.237254	-2.430831	-1.080067
C	1.414093	-2.018487	1.284697
C	2.924456	1.651099	-0.994405
C	1.665174	-2.803681	0.179241
C	3.129828	2.399465	0.929262
H	-2.173769	1.681051	-1.380332
H	-1.655211	0.115333	-1.950469
H	-0.066798	2.824235	-1.214974
H	0.558058	1.459922	-2.142722
H	-4.845519	0.250790	-1.940598
H	-5.392975	-1.037849	-0.881389
H	-4.111747	-1.345063	-2.043483
H	-4.340966	2.042359	0.597021
H	-3.338277	1.442252	1.910517
H	-4.912602	0.712136	1.593394
H	-2.030923	-1.388075	1.726997
H	-2.135531	-2.332945	0.250465
H	-3.548979	-2.161512	1.285738
H	-0.000500	1.944963	1.266465
H	0.207913	-0.961752	-2.212765
H	0.505405	-0.230602	1.995060
H	1.442715	-3.061456	-1.934564
H	1.757375	-2.330131	2.261985
H	3.083011	1.224760	-1.972753
H	3.567465	2.714446	1.863396

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	1.908821
Si1	C10	1.890650
Si1	C12	1.882281
Si1	C11	1.882032
F2	C19	1.337284
O3	C8	1.402476
O3	H34	0.970668
N4	C9	1.442613
N4	N5	1.337550
N4	C18	1.336712
N5	C20	1.313259
N6	C20	1.344194
N6	C18	1.310297
C7	C8	1.528166
C7	H21	1.096933
C7	H22	1.093137
C8	C9	1.546305
C8	C13	1.526887
C9	H23	1.092136
C9	H24	1.089545
C10	H25	1.091689
C10	H27	1.091567
C10	H26	1.091403
C11	H30	1.091611
C11	H28	1.091396
C11	H29	1.088735
C12	H33	1.091994
C12	H32	1.090944
C12	H31	1.089428
C13	C14	1.393176
C13	C15	1.389336
C14	C16	1.385406
C14	H35	1.083763
C15	C17	1.386944
C15	H36	1.080488
C16	C19	1.381300
C16	H37	1.081696
C17	C19	1.378987
C17	H38	1.081691
C18	H39	1.078920
C20	H40	1.078585

Total SCF energy

	Value	Units
Total Energy	-1174.47711013	Eh
Nuclear Repulsion	1776.04957945	Eh
Electronic Energy	-2950.52668958	Eh
One Electron Energy	-5136.63048425	Eh
Two Electron Energy	2186.10379467	Eh
Potential Energy	-2344.51937401	Eh
Kinetic Energy	1170.04226388	Eh
Virial Ratio	2.00379033
Dispersion correction	-0.022152223	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.84769	27.34698	-0.50070
y	5.37656	-5.10642	0.27014
z	-2.83612	1.95375	-0.88238
μ [Debye]			2.66860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.47711013	Eh
Final Single Point Energy	-1174.49926236
Nuclear Repulsion	1776.04957945	Eh
Dispersion correction	-0.022152223	Eh

Report data

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