flusilazole_CONF7_water

Title:	flusilazole_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209028
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C16H15F2N3Si
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
flusilazole_CONF7_water
Si	0.424044	0.751972	0.713871
F	5.841756	-1.357576	-0.747177
F	-3.857811	-3.310444	-0.294863
N	-1.398343	2.398616	-0.554058
N	-2.121248	2.674579	0.531027
N	-3.463602	2.340609	-1.232642
C	0.030605	2.196033	-0.476407
C	2.105628	0.079777	0.218733
C	-0.899627	-0.539541	0.419560
C	0.448130	1.312376	2.498313
C	3.105891	0.930771	-0.258270
C	-1.865768	-0.825484	1.384455
C	2.414950	-1.275221	0.356170
C	-0.976851	-1.212445	-0.802702
C	4.368576	0.459008	-0.586928
C	-2.867796	-1.758235	1.156179
C	3.670237	-1.771724	0.034605
C	-1.968853	-2.147832	-1.056122
C	-2.207113	2.187254	-1.586960
C	4.624472	-0.889164	-0.431694
C	-2.896385	-2.402350	-0.064205
C	-3.347496	2.632591	0.071649
H	0.513887	3.128809	-0.180729
H	0.382518	1.963813	-1.482312
H	-0.509096	1.725672	2.817428
H	0.701349	0.485079	3.164556
H	1.203581	2.087271	2.641197
H	2.914700	1.990244	-0.383109
H	-1.847903	-0.322430	2.343144
H	1.668722	-1.971989	0.718810
H	-0.247084	-1.019965	-1.580951
H	5.135511	1.126456	-0.956999
H	-3.609457	-1.978240	1.912767
H	3.899519	-2.823515	0.143242
H	-2.018178	-2.668971	-2.002994
H	-1.844266	1.937263	-2.570939
H	-4.194481	2.830799	0.709333

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	1.912294
Si1	C8	1.877427
Si1	C9	1.872626
Si1	C10	1.870526
F2	C20	1.341909
F3	C21	1.342452
N4	C7	1.445324
N4	N5	1.332725
N4	C19	1.328785
N5	C22	1.310143
N6	C22	1.341607
N6	C19	1.314467
C7	H23	1.091356
C7	H24	1.090694
C8	C11	1.397229
C8	C13	1.396635
C9	C14	1.397386
C9	C12	1.395068
C10	H26	1.091980
C10	H27	1.091597
C10	H25	1.090380
C11	C15	1.387426
C11	H28	1.083800
C12	C16	1.387874
C12	H29	1.082805
C13	C17	1.387683
C13	H30	1.083443
C14	C18	1.386809
C14	H31	1.084103
C15	C20	1.380995
C15	H32	1.081956
C16	C21	1.380231
C16	H33	1.082076
C17	C20	1.380910
C17	H34	1.081960
C18	C21	1.381664
C18	H35	1.081936
C19	H36	1.078132
C22	H37	1.078569

Solvation input


CPCM Dielectric	-0.02964911Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Si	2.4700
F	1.7300
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1272.29258984	Eh
Nuclear Repulsion	1874.57406838	Eh
Electronic Energy	-3146.86665822	Eh
One Electron Energy	-5467.31336391	Eh
Two Electron Energy	2320.44670568	Eh
Potential Energy	-2540.02052344	Eh
Kinetic Energy	1267.72793360	Eh
Virial Ratio	2.00360066
Dispersion correction	-0.018789839	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.15975	1.40663	1.56638
y	10.16109	-9.82254	0.33856
z	5.94008	-5.97480	-0.03472
μ [Debye]			4.07431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.29258984	Eh
Final Single Point Energy	-1272.31137968
CPCM Dielectric	-0.02964911	Eh
Nuclear Repulsion	1874.57406838	Eh
Dispersion correction	-0.018789839	Eh

Report data

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