flusilazole_CONF57_octanol

Title:	flusilazole_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209085
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_CONF57_octanol
Si	-0.618346	0.447382	0.743859
F	5.028984	-0.366299	-1.091155
F	-3.632273	-4.722107	1.058811
N	-0.620061	2.585617	-1.069980
N	0.151072	2.381777	-2.135790
N	0.527703	4.416368	-1.284942
C	-1.486646	1.542712	-0.562866
C	1.150226	0.152716	0.192055
C	-1.572843	-1.162475	0.844864
C	-0.637300	1.348624	2.385964
C	2.107364	1.157849	0.356278
C	-1.958865	-1.846071	-0.312155
C	1.556518	-1.037411	-0.412784
C	-1.913556	-1.726810	2.076259
C	3.415441	0.996675	-0.072916
C	-2.651166	-3.046179	-0.253470
C	2.860534	-1.224712	-0.849456
C	-2.607482	-2.925364	2.161340
C	-0.384338	3.798484	-0.567232
C	3.765461	-0.197510	-0.672427
C	-2.961946	-3.563109	0.989214
C	0.817882	3.506281	-2.231336
H	-1.829684	0.960059	-1.417882
H	-2.375551	2.007372	-0.131841
H	-1.658045	1.539851	2.722806
H	-0.127094	0.782691	3.167624
H	-0.136318	2.317137	2.323336
H	1.845494	2.097383	0.828981
H	-1.721697	-1.448392	-1.292349
H	0.853786	-1.850316	-0.550857
H	-1.638852	-1.233093	3.000448
H	4.147559	1.782907	0.058158
H	-2.944706	-3.566821	-1.155651
H	3.165467	-2.152758	-1.315345
H	-2.867010	-3.353614	3.120816
H	-0.896726	4.186212	0.299709
H	1.540137	3.673274	-3.015403

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	1.913432
Si1	C8	1.875943
Si1	C9	1.874275
Si1	C10	1.873261
F2	C20	1.341758
F3	C21	1.340693
N4	C7	1.447683
N4	C19	1.333929
N4	N5	1.331220
N5	C22	1.310829
N6	C22	1.344665
N6	C19	1.314803
C7	H24	1.091716
C7	H23	1.090051
C8	C11	1.397632
C8	C13	1.395459
C9	C12	1.398217
C9	C14	1.396744
C10	H27	1.092210
C10	H25	1.091765
C10	H26	1.091596
C11	C15	1.386092
C11	H28	1.083858
C12	C16	1.386717
C12	H29	1.084056
C13	C17	1.387884
C13	H30	1.083379
C14	C18	1.387553
C14	H31	1.083210
C15	C20	1.381306
C15	H32	1.082284
C16	C21	1.381327
C16	H33	1.082203
C17	C20	1.380354
C17	H34	1.082269
C18	C21	1.380668
C18	H35	1.082288
C19	H36	1.079102
C22	H37	1.079027

Solvation input


CPCM Dielectric	-0.02687994Eh
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	-1272.30106165	Eh
Nuclear Repulsion	1864.50197955	Eh
Electronic Energy	-3136.80304120	Eh
One Electron Energy	-5447.13076881	Eh
Two Electron Energy	2310.32772760	Eh
Potential Energy	-2539.98101266	Eh
Kinetic Energy	1267.67995101	Eh
Virial Ratio	2.00364533
Dispersion correction	-0.018640335	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.58754	4.15555	-1.43200
y	10.03656	-10.35352	-0.31696
z	6.15762	-4.85814	1.29949
μ [Debye]			4.98073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.30106165	Eh
Final Single Point Energy	-1272.31970199
CPCM Dielectric	-0.02687994	Eh
Nuclear Repulsion	1864.50197955	Eh
Dispersion correction	-0.018640335	Eh

Report data

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