flusilazole_CONF20_octanol

Title:	flusilazole_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437310
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_CONF20_octanol
Si	-0.004968	0.437627	1.457557
F	5.081199	-0.520061	-1.561648
F	-4.100834	-3.642481	-0.119311
N	-0.670951	2.428323	-0.424262
N	-1.822000	2.206167	-1.057825
N	-0.240839	2.821902	-2.516132
C	-0.538842	2.212061	1.000244
C	1.586453	0.084611	0.530295
C	-1.303299	-0.811408	0.937084
C	0.276880	0.420064	3.309623
C	1.566757	-0.307082	-0.811379
C	-2.646582	-0.469492	0.768232
C	2.831361	0.265350	1.136824
C	-0.942224	-2.147818	0.742816
C	2.736750	-0.513350	-1.526969
C	-3.598197	-1.415638	0.415236
C	4.016061	0.065172	0.442598
C	-1.874654	-3.111454	0.388849
C	0.265229	2.788360	-1.303015
C	3.942630	-0.321302	-0.881084
C	-3.190212	-2.721694	0.229998
C	-1.517828	2.456901	-2.308200
H	-1.476657	2.499640	1.477010
H	0.216667	2.902992	1.379549
H	0.995844	1.179845	3.623214
H	-0.655321	0.619571	3.842414
H	0.646359	-0.548467	3.651674
H	0.624014	-0.465879	-1.322052
H	-2.974572	0.553263	0.898758
H	2.896778	0.564429	2.176163
H	0.089193	-2.458975	0.862057
H	2.710396	-0.817406	-2.565252
H	-4.635968	-1.139176	0.281324
H	4.975810	0.204150	0.923151
H	-1.582850	-4.142458	0.236576
H	1.279177	3.021270	-1.018767
H	-2.249076	2.375329	-3.097582

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	C8	1.875382
Si1	C10	1.873471
Si1	C9	1.875272
Si1	C7	1.908605
F2	C20	1.341272
F3	C21	1.341305
N4	C7	1.446872
N4	N5	1.332542
N4	C19	1.333517
N5	C22	1.311040
N6	C22	1.344307
N6	C19	1.314870
C7	H23	1.090644
C7	H24	1.091811
C8	C13	1.396546
C8	C11	1.397820
C9	C14	1.397894
C9	C12	1.396362
C10	H25	1.092024
C10	H27	1.091589
C10	H26	1.092093
C11	C15	1.386903
C11	H28	1.083867
C12	H29	1.081962
C12	C16	1.387577
C13	H30	1.083491
C13	C17	1.387637
C14	C18	1.386835
C14	H31	1.083909
C15	C20	1.381375
C15	H32	1.082209
C16	C21	1.380778
C16	H33	1.082281
C17	C20	1.380901
C17	H34	1.082296
C18	C21	1.381246
C18	H35	1.082269
C19	H36	1.078487
C22	H37	1.079121

Solvation input


CPCM Dielectric	-0.02545613Eh
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	-1272.30249299	Eh
Nuclear Repulsion	1885.43559795	Eh
Electronic Energy	-3157.73809095	Eh
One Electron Energy	-5489.09704775	Eh
Two Electron Energy	2331.35895680	Eh
Potential Energy	-2539.98750646	Eh
Kinetic Energy	1267.68501347	Eh
Virial Ratio	2.00364245
Dispersion correction	-0.019028741	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.13196	0.75281	0.62085
y	7.96468	-7.61577	0.34891
z	12.04789	-9.82810	2.21979
μ [Debye]			5.92554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.30249299	Eh
Final Single Point Energy	-1272.32152174
CPCM Dielectric	-0.02545613	Eh
Nuclear Repulsion	1885.43559795	Eh
Dispersion correction	-0.019028741	Eh

Report data

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