simeconazole_CONF106_water

Title:	simeconazole_CONF106_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206632
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_CONF106_water
Si	-3.156322	-0.086713	0.179525
F	1.882943	-4.094678	-0.472312
O	-0.360964	1.520610	1.314638
N	1.819846	2.075461	-0.391226
N	2.224535	2.968790	0.514739
N	3.908390	1.588418	-0.027803
C	-1.847011	1.097532	-0.547771
C	-0.412504	1.033445	-0.007640
C	0.449406	2.002032	-0.836493
C	-2.819767	-0.551634	1.978025
C	-3.265850	-1.666447	-0.838740
C	-4.800807	0.824823	0.086639
C	0.180730	-0.365657	-0.109965
C	0.874126	-0.938842	0.951175
C	0.094033	-1.080507	-1.303905
C	1.446338	-2.199439	0.840994
C	0.666221	-2.335111	-1.437853
C	2.829004	1.257639	-0.693821
C	1.331264	-2.875608	-0.354523
C	3.476414	2.639122	0.694234
H	-2.206688	2.123026	-0.410923
H	-1.852422	0.939090	-1.630994
H	0.030425	3.006627	-0.792748
H	0.445805	1.693155	-1.880631
H	-3.621870	-1.204964	2.329956
H	-2.807026	0.306225	2.654704
H	-1.889857	-1.109733	2.108053
H	-2.392464	-2.306363	-0.706630
H	-3.356274	-1.450035	-1.905290
H	-4.144300	-2.248186	-0.550083
H	-5.624186	0.200652	0.439838
H	-5.036333	1.125638	-0.936454
H	-4.790154	1.729802	0.697711
H	-0.925012	0.973626	1.872310
H	0.983258	-0.407684	1.886548
H	-0.424767	-0.664174	-2.158250
H	1.977795	-2.640135	1.674135
H	0.592835	-2.881934	-2.368507
H	2.743405	0.457035	-1.411614
H	4.110766	3.186615	1.373509

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	1.909369
Si1	C10	1.887862
Si1	C11	1.882663
Si1	C12	1.882513
F2	C19	1.343263
O3	C8	1.410108
O3	H34	0.963504
N4	C9	1.442831
N4	N5	1.335134
N4	C18	1.333715
N5	C20	1.306943
N6	C20	1.346076
N6	C18	1.310751
C7	C8	1.534164
C7	H21	1.095323
C7	H22	1.094763
C8	C9	1.538846
C8	C13	1.523116
C9	H23	1.089344
C9	H24	1.088872
C10	H25	1.092733
C10	H26	1.092693
C10	H27	1.092298
C11	H30	1.092437
C11	H29	1.092035
C11	H28	1.090756
C12	H32	1.092100
C12	H33	1.092021
C12	H31	1.091921
C13	C15	1.394281
C13	C14	1.391171
C14	C16	1.388766
C14	H35	1.081185
C15	C17	1.385414
C15	H36	1.082771
C16	C19	1.378299
C16	H37	1.082027
C17	C19	1.381312
C17	H38	1.081905
C18	H39	1.078666
C20	H40	1.078687

Solvation input


CPCM Dielectric	-0.03450219Eh
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	-1174.48697646	Eh
Nuclear Repulsion	1775.47988567	Eh
Electronic Energy	-2949.96686213	Eh
One Electron Energy	-5135.20792934	Eh
Two Electron Energy	2185.24106721	Eh
Potential Energy	-2344.54569966	Eh
Kinetic Energy	1170.05872320	Eh
Virial Ratio	2.00378464
Dispersion correction	-0.022450997	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.13654	25.69295	-2.44359
y	4.64081	-5.23613	-0.59532
z	0.72918	-1.80302	-1.07384
μ [Debye]			6.95110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.48697646	Eh
Final Single Point Energy	-1174.50942746
CPCM Dielectric	-0.03450219	Eh
Nuclear Repulsion	1775.47988567	Eh
Dispersion correction	-0.022450997	Eh

Report data

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