flusilazole_CONF22_water

Title:	flusilazole_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437285
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_CONF22_water
Si	0.191542	0.334320	1.473991
F	5.213470	-0.622977	-1.652928
F	-4.204422	-3.237363	-0.476521
N	-0.909111	2.369117	-0.123842
N	-0.081056	2.755405	-1.095576
N	-2.141140	2.415067	-1.916807
C	-0.445653	2.115985	1.223543
C	1.746911	0.055615	0.463552
C	-1.152667	-0.822764	0.867341
C	0.503482	0.113119	3.306528
C	2.073062	-1.222253	0.002013
C	-2.023864	-1.448887	1.761096
C	2.638771	1.094463	0.187427
C	-1.352950	-1.040633	-0.499207
C	3.238947	-1.464753	-0.710248
C	-3.056227	-2.265305	1.320769
C	3.810874	0.877797	-0.522487
C	-2.377574	-1.851118	-0.964340
C	-2.122419	2.156646	-0.628137
C	4.085758	-0.403038	-0.959834
C	-3.210841	-2.449028	-0.038782
C	-0.866240	2.770607	-2.144472
H	-1.282507	2.282109	1.904172
H	0.303506	2.866059	1.478303
H	-0.385274	0.328167	3.902329
H	0.825394	-0.903299	3.538496
H	1.291381	0.789696	3.642772
H	1.410991	-2.058312	0.193772
H	-1.906912	-1.309850	2.828990
H	2.429627	2.102028	0.522990
H	-0.695523	-0.583170	-1.229755
H	3.480957	-2.458147	-1.064433
H	-3.723979	-2.748950	2.021509
H	4.493486	1.690196	-0.734350
H	-2.523418	-2.014694	-2.023921
H	-2.958394	1.834287	-0.028403
H	-0.499413	3.065168	-3.115291

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	1.908683
Si1	C10	1.872012
Si1	C8	1.875590
Si1	C9	1.874504
F2	C20	1.341822
F3	C21	1.341749
N4	C7	1.447175
N4	C19	1.331005
N4	N5	1.333852
N5	C22	1.310316
N6	C19	1.314459
N6	C22	1.342986
C7	H24	1.090299
C7	H23	1.091411
C8	C11	1.397261
C8	C13	1.396733
C9	C12	1.396357
C9	C14	1.398225
C10	H25	1.091381
C10	H26	1.091120
C10	H27	1.091605
C11	H28	1.083561
C11	C15	1.387591
C12	H29	1.083239
C12	C16	1.387876
C13	H30	1.082373
C13	C17	1.387353
C14	C18	1.386755
C14	H31	1.084059
C15	C20	1.380804
C15	H32	1.082057
C16	C21	1.380594
C16	H33	1.082054
C17	H34	1.082052
C17	C20	1.381076
C18	C21	1.381480
C18	H35	1.082007
C19	H36	1.078170
C22	H37	1.078804

Solvation input


CPCM Dielectric	-0.02951876Eh
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	-1272.29314710	Eh
Nuclear Repulsion	1889.33512245	Eh
Electronic Energy	-3161.62826954	Eh
One Electron Energy	-5496.96351641	Eh
Two Electron Energy	2335.33524687	Eh
Potential Energy	-2540.00237568	Eh
Kinetic Energy	1267.70922858	Eh
Virial Ratio	2.00361591
Dispersion correction	-0.019161132	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.67443	0.66216	-0.01227
y	6.33642	-6.38086	-0.04444
z	12.94037	-10.45843	2.48194
μ [Debye]			6.30969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.2931471	Eh
Final Single Point Energy	-1272.31230823
CPCM Dielectric	-0.02951876	Eh
Nuclear Repulsion	1889.33512245	Eh
Dispersion correction	-0.019161132	Eh

Report data

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