flusilazole_CONF15_octanol

Title:	flusilazole_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437314
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H15F2N3Si
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
flusilazole_CONF15_octanol
Si	-0.112443	0.527999	1.290381
F	5.120891	-0.486181	-1.446537
F	-4.025695	-3.941860	0.504911
N	-0.700947	2.434264	-0.684865
N	-0.812549	1.410480	-1.529669
N	-0.545978	3.319803	-2.660161
C	-0.767221	2.232001	0.743843
C	1.514475	0.187519	0.423756
C	-1.348487	-0.846972	0.982655
C	0.176991	0.672286	3.140502
C	2.645877	0.940594	0.744787
C	-2.582260	-0.644625	0.363253
C	1.644251	-0.795242	-0.557856
C	-1.053810	-2.135913	1.436309
C	3.865777	0.727520	0.118649
C	-3.493138	-1.678859	0.199933
C	2.855117	-1.034944	-1.191493
C	-1.943595	-3.188424	1.277738
C	-0.541243	3.566229	-1.369800
C	3.945171	-0.264040	-0.839006
C	-3.152614	-2.935161	0.660235
C	-0.717495	1.986085	-2.702692
H	-1.791404	2.385724	1.096232
H	-0.160624	3.001434	1.225856
H	0.922294	1.431976	3.384838
H	-0.743553	0.939146	3.664249
H	0.528189	-0.271942	3.561879
H	2.595034	1.716242	1.500453
H	-2.854803	0.332614	-0.013017
H	0.788960	-1.394369	-0.844301
H	-0.108118	-2.343428	1.924818
H	4.735300	1.319213	0.373537
H	-4.448115	-1.508702	-0.280174
H	2.946523	-1.803959	-1.947466
H	-1.700462	-4.182526	1.629894
H	-0.420326	4.525875	-0.893306
H	-0.767754	1.419814	-3.619818

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	1.878174
Si1	C8	1.874521
Si1	C7	1.905534
Si1	C9	1.874312
F2	C20	1.341923
F3	C21	1.341581
N4	C19	1.332661
N4	C7	1.444475
N4	N5	1.332022
N5	C22	1.310091
N6	C19	1.313689
N6	C22	1.345374
C7	H23	1.093965
C7	H24	1.091936
C8	C13	1.395071
C8	C11	1.396515
C9	C14	1.397857
C9	C12	1.395277
C10	H25	1.091927
C10	H27	1.092001
C10	H26	1.092212
C11	C15	1.387662
C11	H28	1.084088
C12	H29	1.082060
C12	C16	1.387808
C13	C17	1.387498
C13	H30	1.082833
C14	C18	1.387314
C14	H31	1.084452
C15	H32	1.082192
C15	C20	1.380796
C16	C21	1.380626
C16	H33	1.082330
C17	C20	1.380854
C17	H34	1.082236
C18	C21	1.381007
C18	H35	1.082297
C19	H36	1.078234
C22	H37	1.079031

Solvation input


CPCM Dielectric	-0.02582336Eh
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	-1272.30193327	Eh
Nuclear Repulsion	1876.87702265	Eh
Electronic Energy	-3149.17895592	Eh
One Electron Energy	-5472.38074516	Eh
Two Electron Energy	2323.20178924	Eh
Potential Energy	-2539.99987094	Eh
Kinetic Energy	1267.69793767	Eh
Virial Ratio	2.00363178
Dispersion correction	-0.018371196	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.50383	1.37091	-0.13291
y	9.40871	-8.58796	0.82075
z	10.78808	-8.76771	2.02037
μ [Debye]			5.55324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.30193327	Eh
Final Single Point Energy	-1272.32030447
CPCM Dielectric	-0.02582336	Eh
Nuclear Repulsion	1876.87702265	Eh
Dispersion correction	-0.018371196	Eh

Report data

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