flusilazole_CONF56_water

Title:	flusilazole_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209035
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_CONF56_water
Si	0.345152	0.597320	1.305706
F	5.451465	-0.848725	-1.477021
F	-4.234494	-2.998592	-0.101790
N	-1.058175	2.261090	-0.431437
N	-0.490490	2.053808	-1.620088
N	-2.726429	2.004433	-1.803337
C	-0.280171	2.327128	0.785176
C	1.911849	0.153233	0.374492
C	-1.036649	-0.596294	0.875769
C	0.653565	0.630609	3.153316
C	2.803399	1.136611	-0.059960
C	-2.019470	-0.908463	1.817898
C	2.262485	-1.182505	0.161031
C	-1.175066	-1.125807	-0.410119
C	3.999858	0.811975	-0.682708
C	-3.101982	-1.716965	1.501594
C	3.451391	-1.533150	-0.462821
C	-2.247454	-1.936723	-0.750525
C	-2.381842	2.210739	-0.551833
C	4.298644	-0.522739	-0.872631
C	-3.192601	-2.215122	0.217227
C	-1.530392	1.911740	-2.406513
H	-0.929493	2.718865	1.569682
H	0.518521	3.059383	0.660628
H	-0.242543	0.906270	3.711929
H	0.987197	-0.342779	3.516646
H	1.428371	1.357590	3.403064
H	2.577957	2.185922	0.084204
H	-1.954592	-0.520825	2.827371
H	1.601716	-1.979176	0.481906
H	-0.437423	-0.910520	-1.173441
H	4.683988	1.581703	-1.014943
H	-3.857524	-1.953555	2.239230
H	3.712510	-2.570380	-0.626401
H	-2.346427	-2.343967	-1.748153
H	-3.050103	2.341151	0.284344
H	-1.415491	1.741199	-3.465523

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	1.911600
Si1	C9	1.875882
Si1	C8	1.875876
Si1	C10	1.873470
F2	C20	1.341846
F3	C21	1.342065
N4	C7	1.445614
N4	N5	1.333463
N4	C19	1.330084
N5	C22	1.311504
N6	C22	1.342728
N6	C19	1.314369
C7	H23	1.091113
C7	H24	1.090696
C8	C13	1.397393
C8	C11	1.396654
C9	C14	1.397516
C9	C12	1.396780
C10	H27	1.091421
C10	H25	1.091351
C10	H26	1.091239
C11	C15	1.387342
C11	H28	1.082895
C12	C16	1.387644
C12	H29	1.083286
C13	C17	1.387675
C13	H30	1.083633
C14	C18	1.386895
C14	H31	1.083109
C15	C20	1.380871
C15	H32	1.082079
C16	C21	1.380569
C16	H33	1.082093
C17	C20	1.380838
C17	H34	1.082029
C18	C21	1.381069
C18	H35	1.082084
C19	H36	1.078319
C22	H37	1.078790

Solvation input


CPCM Dielectric	-0.03111079Eh
Parameters:
Epsilon	78.3550
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	-1272.29266695	Eh
Nuclear Repulsion	1895.03020898	Eh
Electronic Energy	-3167.32287594	Eh
One Electron Energy	-5508.57287662	Eh
Two Electron Energy	2341.25000068	Eh
Potential Energy	-2539.99723645	Eh
Kinetic Energy	1267.70456950	Eh
Virial Ratio	2.00361922
Dispersion correction	-0.019325227	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.09787	0.53072	0.43285
y	8.24726	-7.59310	0.65417
z	11.61448	-9.27806	2.33643
μ [Debye]			6.26448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.29266695	Eh
Final Single Point Energy	-1272.31199218
CPCM Dielectric	-0.03111079	Eh
Nuclear Repulsion	1895.03020898	Eh
Dispersion correction	-0.019325227	Eh

Report data

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