simeconazole_CONF14_water

Title:	simeconazole_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434180
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_CONF14_water
Si	-2.459771	0.334335	-0.177035
F	0.892194	-5.268592	0.131696
O	0.212721	0.737651	1.603321
N	1.808091	2.349394	-0.321606
N	1.454114	3.142623	0.696039
N	1.812674	4.359966	-1.148620
C	-0.681304	0.820003	-0.643326
C	0.454793	0.347490	0.270502
C	1.820404	0.910567	-0.190751
C	-2.712102	-1.528048	-0.052877
C	-3.526404	0.995054	-1.586443
C	-3.009719	1.160299	1.424364
C	0.581496	-1.166693	0.251904
C	0.557674	-1.916849	1.423080
C	0.730103	-1.839510	-0.959903
C	0.659318	-3.301537	1.390953
C	0.838010	-3.219653	-1.012485
C	2.005080	3.087604	-1.410827
C	0.795329	-3.928903	0.171310
C	1.471326	4.333518	0.150389
H	-0.682292	1.916297	-0.693087
H	-0.501458	0.494764	-1.672637
H	2.093039	0.510436	-1.165223
H	2.597788	0.619498	0.517295
H	-3.775305	-1.756191	0.056352
H	-2.194208	-1.963671	0.802168
H	-2.357874	-2.044513	-0.946771
H	-3.393704	2.071006	-1.719844
H	-4.588063	0.819142	-1.400346
H	-3.279042	0.516958	-2.536787
H	-2.513217	0.738172	2.297692
H	-4.085985	1.040230	1.567496
H	-2.802196	2.232468	1.413729
H	0.279403	1.702528	1.648593
H	0.445980	-1.433538	2.382224
H	0.757653	-1.292833	-1.894243
H	0.629603	-3.879148	2.305583
H	0.951520	-3.731890	-1.958741
H	2.292609	2.664492	-2.360061
H	1.230201	5.218434	0.717764

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	C10	1.883496
Si1	C7	1.901643
Si1	C12	1.883916
Si1	C11	1.886978
F2	C19	1.343770
O3	C8	1.409692
O3	H34	0.968237
N4	C9	1.444818
N4	C18	1.330474
N4	N5	1.337951
N5	C20	1.310061
N6	C18	1.313270
N6	C20	1.343370
C7	H21	1.097423
C7	H22	1.094352
C7	C8	1.532666
C8	C13	1.519589
C8	C9	1.547483
C9	H23	1.088132
C9	H24	1.091044
C10	H25	1.092877
C10	H27	1.091449
C10	H26	1.090451
C11	H28	1.092281
C11	H29	1.092107
C11	H30	1.092208
C12	H31	1.089682
C12	H33	1.092120
C12	H32	1.092361
C13	C14	1.391027
C13	C15	1.394002
C14	C16	1.388785
C14	H35	1.079825
C15	C17	1.385353
C15	H36	1.082869
C16	C19	1.378266
C16	H37	1.082158
C17	H38	1.081976
C17	C19	1.380662
C18	H39	1.078305
C20	H40	1.078486

Solvation input


CPCM Dielectric	-0.02782066Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Si	2.4700
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1174.48831709	Eh
Nuclear Repulsion	1755.09032733	Eh
Electronic Energy	-2929.57864442	Eh
One Electron Energy	-5094.60355786	Eh
Two Electron Energy	2165.02491344	Eh
Potential Energy	-2344.54154516	Eh
Kinetic Energy	1170.05322807	Eh
Virial Ratio	2.00379050
Dispersion correction	-0.021643158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.57179	18.83744	0.26565
y	9.06185	-9.28502	-0.22317
z	-2.59123	1.50489	-1.08633
μ [Debye]			2.89864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.48831709	Eh
Final Single Point Energy	-1174.50996025
CPCM Dielectric	-0.02782066	Eh
Nuclear Repulsion	1755.09032733	Eh
Dispersion correction	-0.021643158	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License