flusilazole_CONF49_octanol

Title:	flusilazole_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209091
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_CONF49_octanol
Si	-0.395045	0.435735	0.620131
F	5.193635	-0.828762	-1.189498
F	-3.383833	-4.763664	0.941312
N	-0.994513	2.773995	-0.907446
N	-0.034802	3.360216	-0.193481
N	-0.869203	4.798040	-1.684575
C	-1.409635	1.409468	-0.673467
C	1.354539	0.061962	0.025111
C	-1.339054	-1.191197	0.722891
C	-0.390999	1.268771	2.296852
C	2.322616	1.062894	-0.114475
C	-1.712104	-1.737658	1.952629
C	1.742270	-1.251785	-0.253939
C	-1.688931	-1.899736	-0.431871
C	3.616203	0.773969	-0.522855
C	-2.401342	-2.940085	2.040071
C	3.030514	-1.565465	-0.665083
C	-2.377419	-3.102265	-0.371869
C	-1.484766	3.643359	-1.791449
C	3.944829	-0.540255	-0.793101
C	-2.720123	-3.600192	0.870589
C	0.009672	4.570521	-0.692005
H	-1.383575	0.870345	-1.623523
H	-2.451865	1.406114	-0.342271
H	0.071337	0.632622	3.054485
H	0.168925	2.203130	2.267724
H	-1.404884	1.503509	2.629415
H	2.068883	2.094285	0.092758
H	-1.466389	-1.226846	2.875863
H	1.034700	-2.064795	-0.149027
H	-1.417872	-1.523233	-1.411970
H	4.356501	1.556988	-0.629163
H	-2.683150	-3.353427	3.000324
H	3.314471	-2.588387	-0.877632
H	-2.640493	-3.642013	-1.272841
H	-2.277417	3.393569	-2.480144
H	0.700723	5.315018	-0.327509

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	1.910745
Si1	C8	1.885418
Si1	C9	1.883778
Si1	C10	1.872260
F2	C20	1.341597
F3	C21	1.341335
N4	C7	1.445340
N4	C19	1.333268
N4	N5	1.332083
N5	C22	1.309711
N6	C22	1.345132
N6	C19	1.312870
C7	H24	1.093593
C7	H23	1.092675
C8	C11	1.399472
C8	C13	1.397904
C9	C14	1.399256
C9	C12	1.396439
C10	H27	1.092549
C10	H25	1.091993
C10	H26	1.089674
C11	C15	1.386946
C11	H28	1.082171
C12	C16	1.388714
C12	H29	1.083359
C13	C17	1.388167
C13	H30	1.082888
C14	C18	1.386972
C14	H31	1.084353
C15	C20	1.381381
C15	H32	1.082803
C16	C21	1.380236
C16	H33	1.082753
C17	C20	1.379643
C17	H34	1.082672
C18	C21	1.381694
C18	H35	1.082722
C19	H36	1.079348
C22	H37	1.079206

Solvation input


CPCM Dielectric	-0.02303850Eh
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	-1272.30108258	Eh
Nuclear Repulsion	1840.30964037	Eh
Electronic Energy	-3112.61072294	Eh
One Electron Energy	-5398.74980169	Eh
Two Electron Energy	2286.13907875	Eh
Potential Energy	-2539.97117634	Eh
Kinetic Energy	1267.67009376	Eh
Virial Ratio	2.00365315
Dispersion correction	-0.017453748	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.37344	4.35792	-1.01551
y	9.38627	-10.03807	-0.65180
z	4.77650	-4.57314	0.20337
μ [Debye]			3.11043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.30108258	Eh
Final Single Point Energy	-1272.31853632
CPCM Dielectric	-0.0230385	Eh
Nuclear Repulsion	1840.30964037	Eh
Dispersion correction	-0.017453748	Eh

Report data

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