flusilazole_CONF38_octanol

Title:	flusilazole_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209101
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_CONF38_octanol
Si	0.170936	0.406941	1.461348
F	5.310801	-0.642546	-1.450199
F	-4.271478	-3.144684	-0.419096
N	-0.822734	2.311026	-0.333306
N	-2.119165	2.263655	-0.636698
N	-0.891259	2.374324	-2.503385
C	-0.367071	2.192833	1.036818
C	1.769584	0.060657	0.534689
C	-1.177996	-0.755031	0.877760
C	0.416199	0.313902	3.315970
C	2.014755	-1.161427	-0.094937
C	-1.387465	-0.993060	-0.484124
C	2.775744	1.030189	0.480818
C	-2.051890	-1.359079	1.783576
C	3.204222	-1.410525	-0.765471
C	-2.423965	-1.795867	-0.932832
C	3.972668	0.805877	-0.182266
C	-3.097737	-2.167340	1.359447
C	-0.099846	2.372172	-1.453533
C	4.160841	-0.415950	-0.798940
C	-3.263565	-2.367321	0.003834
C	-2.113540	2.306453	-1.947031
H	-1.191299	2.497212	1.681841
H	0.436117	2.912010	1.208009
H	-0.480804	0.609302	3.863561
H	0.691082	-0.691883	3.638223
H	1.219577	0.984080	3.629122
H	1.270440	-1.948050	-0.072459
H	-0.730948	-0.554962	-1.227134
H	2.639661	1.992171	0.961952
H	-1.929462	-1.206570	2.849180
H	3.380044	-2.360516	-1.253450
H	-2.575473	-1.971294	-1.990070
H	4.741286	1.566891	-0.219804
H	-3.769277	-2.630150	2.070899
H	0.978111	2.420590	-1.458773
H	-3.028217	2.289406	-2.519190

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	1.912874
Si1	C8	1.879969
Si1	C9	1.873599
Si1	C10	1.873081
F2	C20	1.340855
F3	C21	1.341287
N4	C7	1.448737
N4	C19	1.334621
N4	N5	1.332300
N5	C22	1.311044
N6	C22	1.344659
N6	C19	1.314735
C7	H24	1.091619
C7	H23	1.089978
C8	C13	1.398303
C8	C11	1.396434
C9	C12	1.398307
C9	C14	1.396090
C10	H27	1.092071
C10	H25	1.091665
C10	H26	1.091335
C11	C15	1.387983
C11	H28	1.083183
C12	C16	1.385702
C12	H29	1.083978
C13	C17	1.386587
C13	H30	1.084167
C14	C18	1.388152
C14	H31	1.083402
C15	C20	1.380369
C15	H32	1.082368
C16	C21	1.381605
C16	H33	1.082350
C17	C20	1.381505
C17	H34	1.082278
C18	C21	1.380282
C18	H35	1.082277
C19	H36	1.079057
C22	H37	1.079023

Solvation input


CPCM Dielectric	-0.02635726Eh
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	-1272.30138262	Eh
Nuclear Repulsion	1891.59944022	Eh
Electronic Energy	-3163.90082284	Eh
One Electron Energy	-5501.28578463	Eh
Two Electron Energy	2337.38496179	Eh
Potential Energy	-2539.97108478	Eh
Kinetic Energy	1267.66970217	Eh
Virial Ratio	2.00365370
Dispersion correction	-0.019376390	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.53505	0.47023	1.00528
y	7.16773	-6.92333	0.24440
z	12.06417	-10.01319	2.05098
μ [Debye]			5.83885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.30138262	Eh
Final Single Point Energy	-1272.32075901
CPCM Dielectric	-0.02635726	Eh
Nuclear Repulsion	1891.59944022	Eh
Dispersion correction	-0.019376390	Eh

Report data

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