flusilazole_CONF17_octanol

Title:	flusilazole_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437313
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_CONF17_octanol
Si	0.259088	0.441844	1.312234
F	5.501217	-0.846992	-1.294095
F	-4.195120	-3.191725	-0.379545
N	-1.065375	2.350382	-0.270176
N	-0.678363	1.699693	-1.364957
N	-2.494167	2.929821	-1.796742
C	-0.341080	2.220526	0.971178
C	1.878172	0.056572	0.446621
C	-1.103330	-0.733959	0.783633
C	0.521911	0.352433	3.169793
C	2.572914	-1.109620	0.783428
C	-0.906189	-1.737749	-0.164310
C	2.455088	0.903915	-0.500860
C	-2.383076	-0.590527	1.325969
C	3.790777	-1.428728	0.200938
C	-1.938633	-2.577083	-0.559422
C	3.676824	0.611695	-1.090694
C	-3.433654	-1.409921	0.941058
C	-2.147608	3.080345	-0.538784
C	4.320808	-0.554057	-0.727356
C	-3.186480	-2.391786	0.001354
C	-1.559915	2.078292	-2.257049
H	-1.009594	2.517040	1.781746
H	0.492125	2.928809	0.993645
H	-0.410285	0.513477	3.715776
H	0.915304	-0.616807	3.481766
H	1.230990	1.114267	3.501757
H	2.166201	-1.798287	1.515638
H	0.068704	-1.877916	-0.615588
H	1.950555	1.812393	-0.802033
H	-2.583784	0.176658	2.065861
H	4.317720	-2.336187	0.466280
H	-1.777095	-3.355168	-1.294462
H	4.117265	1.277948	-1.821336
H	-4.423817	-1.286545	1.360665
H	-2.641848	3.690837	0.200723
H	-1.532282	1.722175	-3.275316

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	1.878189
Si1	C7	1.907939
Si1	C8	1.875941
Si1	C9	1.875664
F2	C20	1.341778
F3	C21	1.342513
N4	C19	1.332751
N4	N5	1.331060
N4	C7	1.443061
N5	C22	1.310076
N6	C19	1.313476
N6	C22	1.345292
C7	H24	1.093801
C7	H23	1.091720
C8	C11	1.398610
C8	C13	1.395902
C9	C14	1.397301
C9	C12	1.394652
C10	H25	1.092255
C10	H27	1.092421
C10	H26	1.091564
C11	H28	1.084347
C11	C15	1.387197
C12	C16	1.387997
C12	H29	1.083381
C13	C17	1.387781
C13	H30	1.081939
C14	H31	1.084572
C14	C18	1.386823
C15	C20	1.381199
C15	H32	1.082385
C16	C21	1.380553
C16	H33	1.082495
C17	H34	1.082460
C17	C20	1.380474
C18	C21	1.381375
C18	H35	1.082458
C19	H36	1.078816
C22	H37	1.079097

Solvation input


CPCM Dielectric	-0.02634378Eh
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	-1272.30200545	Eh
Nuclear Repulsion	1878.69609708	Eh
Electronic Energy	-3150.99810252	Eh
One Electron Energy	-5475.98040246	Eh
Two Electron Energy	2324.98229993	Eh
Potential Energy	-2539.98712812	Eh
Kinetic Energy	1267.68512268	Eh
Virial Ratio	2.00364198
Dispersion correction	-0.018501447	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.43174	0.84249	0.41075
y	7.99263	-7.33760	0.65503
z	11.96516	-9.89342	2.07174
μ [Debye]			5.62069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.30200545	Eh
Final Single Point Energy	-1272.32050689
CPCM Dielectric	-0.02634378	Eh
Nuclear Repulsion	1878.69609708	Eh
Dispersion correction	-0.018501447	Eh

Report data

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