flusilazole_CONF22_octanol

Title:	flusilazole_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209116
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_CONF22_octanol
Si	0.165843	0.321715	1.475075
F	5.160636	-0.609986	-1.703649
F	-4.208776	-3.313713	-0.409249
N	-0.878592	2.391947	-0.126947
N	-0.003841	2.889592	-1.000483
N	-1.969053	2.509901	-2.001025
C	-0.496904	2.096877	1.237367
C	1.712057	0.057228	0.446570
C	-1.169941	-0.858207	0.891656
C	0.508169	0.109956	3.304686
C	2.056815	-1.225662	0.012220
C	-2.043647	-1.466544	1.795507
C	2.580349	1.105240	0.131824
C	-1.362686	-1.110567	-0.470025
C	3.215718	-1.464073	-0.712057
C	-3.071172	-2.296334	1.369653
C	3.746017	0.891896	-0.589536
C	-2.383388	-1.934109	-0.920767
C	-2.043607	2.164076	-0.734837
C	4.039213	-0.393683	-1.000080
C	-3.220194	-2.512245	0.013984
C	-0.702150	2.946899	-2.108679
H	-1.373805	2.228510	1.874404
H	0.224152	2.849796	1.557955
H	-0.367626	0.326783	3.919446
H	0.837567	-0.904279	3.537925
H	1.301875	0.789143	3.623496
H	1.413130	-2.069438	0.232676
H	-1.931778	-1.303718	2.860911
H	2.354580	2.117982	0.440112
H	-0.704269	-0.667670	-1.208431
H	3.470446	-2.461498	-1.046335
H	-3.740465	-2.766110	2.078783
H	4.410199	1.711593	-0.831491
H	-2.523280	-2.122703	-1.977292
H	-2.903747	1.758640	-0.225788
H	-0.279273	3.324052	-3.027334

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	1.909696
Si1	C8	1.875781
Si1	C9	1.875343
Si1	C10	1.873367
F2	C20	1.341412
F3	C21	1.341183
N4	C7	1.447102
N4	C19	1.333685
N4	N5	1.332631
N5	C22	1.311113
N6	C22	1.344470
N6	C19	1.314681
C7	H23	1.091833
C7	H24	1.090681
C8	C11	1.397614
C8	C13	1.396898
C9	C14	1.398217
C9	C12	1.396561
C10	H27	1.092201
C10	H25	1.091770
C10	H26	1.091593
C11	C15	1.387254
C11	H28	1.083923
C12	C16	1.387700
C12	H29	1.083565
C13	C17	1.387320
C13	H30	1.082432
C14	C18	1.386803
C14	H31	1.083935
C15	C20	1.380882
C15	H32	1.082351
C16	C21	1.380820
C16	H33	1.082362
C17	C20	1.381023
C17	H34	1.082397
C18	C21	1.381392
C18	H35	1.082304
C19	H36	1.078587
C22	H37	1.079350

Solvation input


CPCM Dielectric	-0.02537882Eh
Parameters:
Epsilon	9.8629
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	-1272.30238752	Eh
Nuclear Repulsion	1885.68158605	Eh
Electronic Energy	-3157.98397357	Eh
One Electron Energy	-5489.59116780	Eh
Two Electron Energy	2331.60719424	Eh
Potential Energy	-2539.98158305	Eh
Kinetic Energy	1267.67919554	Eh
Virial Ratio	2.00364697
Dispersion correction	-0.019045288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.70706	0.61473	-0.09232
y	6.30705	-6.44290	-0.13585
z	12.88092	-10.55662	2.32431
μ [Debye]			5.92265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.30238752	Eh
Final Single Point Energy	-1272.3214328
CPCM Dielectric	-0.02537882	Eh
Nuclear Repulsion	1885.68158605	Eh
Dispersion correction	-0.019045288	Eh

Report data

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