flusilazole_CONF31_octanol

Title:	flusilazole_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437305
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_CONF31_octanol
Si	-0.661283	0.436486	0.743088
F	4.974665	-0.225702	-1.156219
F	-3.701575	-4.719846	1.040529
N	-0.534631	2.546508	-1.052663
N	0.245419	2.316154	-2.106181
N	0.767273	4.280197	-1.170576
C	-1.475240	1.548764	-0.586876
C	1.112227	0.155575	0.213215
C	-1.608677	-1.180746	0.814841
C	-0.716688	1.340297	2.384588
C	2.142271	0.940114	0.734848
C	-2.940642	-1.260375	0.400308
C	1.434975	-0.765636	-0.786080
C	-1.012187	-2.341988	1.313888
C	3.448275	0.822964	0.280331
C	-3.657169	-2.446406	0.472655
C	2.733026	-0.907140	-1.251551
C	-1.707394	-3.539536	1.395814
C	-0.209763	3.714939	-0.497175
C	3.715849	-0.101703	-0.708448
C	-3.021279	-3.566308	0.970165
C	1.006637	3.382415	-2.142509
H	-1.798040	0.974326	-1.455203
H	-2.358669	2.058233	-0.197850
H	-0.230562	0.765302	3.175168
H	-0.229615	2.316934	2.345835
H	-1.750655	1.509030	2.692350
H	1.940412	1.665616	1.513629
H	-3.449729	-0.387955	0.007550
H	0.665426	-1.393604	-1.220313
H	0.019571	-2.327752	1.645863
H	4.239668	1.439122	0.687249
H	-4.687520	-2.497885	0.145196
H	2.976137	-1.624380	-2.024997
H	-1.236401	-4.434995	1.780422
H	-0.711382	4.113957	0.371015
H	1.760325	3.516558	-2.903056

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	1.874691
Si1	C7	1.915331
Si1	C9	1.875671
Si1	C8	1.872168
F2	C20	1.341824
F3	C21	1.341046
N4	C7	1.448170
N4	C19	1.333918
N4	N5	1.330955
N5	C22	1.310605
N6	C19	1.314376
N6	C22	1.344605
C7	H24	1.091488
C7	H23	1.090032
C8	C11	1.395920
C8	C13	1.396920
C9	C12	1.397251
C9	C14	1.397616
C10	H25	1.091767
C10	H27	1.091914
C10	H26	1.092045
C11	H28	1.083328
C11	C15	1.387788
C12	H29	1.083764
C12	C16	1.387557
C13	C17	1.386226
C13	H30	1.084024
C14	C18	1.387136
C14	H31	1.083944
C15	C20	1.379960
C15	H32	1.082375
C16	C21	1.380599
C16	H33	1.082360
C17	H34	1.082476
C17	C20	1.381894
C18	C21	1.381372
C18	H35	1.082407
C19	H36	1.079162
C22	H37	1.079107

Solvation input


CPCM Dielectric	-0.02722646Eh
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	-1272.30091888	Eh
Nuclear Repulsion	1872.02913665	Eh
Electronic Energy	-3144.33005553	Eh
One Electron Energy	-5462.24076137	Eh
Two Electron Energy	2317.91070584	Eh
Potential Energy	-2539.97938721	Eh
Kinetic Energy	1267.67846833	Eh
Virial Ratio	2.00364639
Dispersion correction	-0.018875955	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.62637	4.14078	-1.48559
y	9.88641	-10.16261	-0.27620
z	6.16822	-4.94326	1.22496
μ [Debye]			4.94431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.30091888	Eh
Final Single Point Energy	-1272.31979484
CPCM Dielectric	-0.02722646	Eh
Nuclear Repulsion	1872.02913665	Eh
Dispersion correction	-0.018875955	Eh

Report data

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