flusilazole_CONF47_octanol

Title:	flusilazole_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209093
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_CONF47_octanol
Si	-0.126025	0.508236	1.415285
F	4.956613	-0.360442	-1.631866
F	-4.176251	-3.765401	0.268078
N	-0.622592	2.339867	-0.629302
N	0.442766	2.938415	-1.158499
N	-0.870568	2.123874	-2.775980
C	-0.767563	2.201098	0.805787
C	1.466203	0.164755	0.489320
C	-1.398304	-0.812011	1.002774
C	0.166758	0.602372	3.262069
C	2.696877	0.567014	1.013229
C	-2.754646	-0.511359	0.859367
C	1.460148	-0.421112	-0.778667
C	-1.018430	-2.153252	0.895765
C	3.879986	0.396466	0.309461
C	-3.700064	-1.495935	0.608978
C	2.629348	-0.602855	-1.501951
C	-1.943976	-3.156743	0.650610
C	-1.394149	1.851358	-1.601671
C	3.821080	-0.187803	-0.940839
C	-3.272142	-2.804331	0.509191
C	0.250593	2.788470	-2.446214
H	-1.807852	2.384731	1.079773
H	-0.189197	3.000663	1.269275
H	0.883102	1.381671	3.529058
H	-0.761075	0.818700	3.795150
H	0.549541	-0.345461	3.646050
H	2.752473	1.026963	1.992920
H	-3.106709	0.509643	0.945520
H	0.530891	-0.751191	-1.227695
H	0.021788	-2.437529	1.004797
H	4.827680	0.712732	0.726080
H	-4.747489	-1.248498	0.495093
H	2.612657	-1.060282	-2.482921
H	-1.637453	-4.191547	0.569984
H	-2.315862	1.321831	-1.416296
H	0.947177	3.176542	-3.173211

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	1.910194
Si1	C9	1.879338
Si1	C8	1.873654
Si1	C10	1.872216
F2	C20	1.340432
F3	C21	1.341344
N4	C7	1.449053
N4	C19	1.333958
N4	N5	1.331652
N5	C22	1.310582
N6	C22	1.344409
N6	C19	1.314307
C7	H23	1.091325
C7	H24	1.090244
C8	C13	1.396806
C8	C11	1.396729
C9	C14	1.398100
C9	C12	1.396646
C10	H27	1.091949
C10	H26	1.091718
C10	H25	1.091668
C11	C15	1.387128
C11	H28	1.083715
C12	C16	1.387768
C12	H29	1.083428
C13	C17	1.386794
C13	H30	1.083558
C14	C18	1.386986
C14	H31	1.083861
C15	C20	1.381336
C15	H32	1.082460
C16	C21	1.380208
C16	H33	1.082263
C17	C20	1.381065
C17	H34	1.082506
C18	C21	1.381383
C18	H35	1.082255
C19	H36	1.079035
C22	H37	1.079052

Solvation input


CPCM Dielectric	-0.02707589Eh
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	-1272.30091001	Eh
Nuclear Repulsion	1892.30993764	Eh
Electronic Energy	-3164.61084765	Eh
One Electron Energy	-5502.76003717	Eh
Two Electron Energy	2338.14918952	Eh
Potential Energy	-2539.98017871	Eh
Kinetic Energy	1267.67926870	Eh
Virial Ratio	2.00364575
Dispersion correction	-0.019350646	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.94097	1.26720	-0.67377
y	7.82985	-7.82238	0.00747
z	11.30700	-9.13064	2.17636
μ [Debye]			5.79093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.30091001	Eh
Final Single Point Energy	-1272.32026066
CPCM Dielectric	-0.02707589	Eh
Nuclear Repulsion	1892.30993764	Eh
Dispersion correction	-0.019350646	Eh

Report data

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