flusilazole_CONF24_water

Title:	flusilazole_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437284
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_CONF24_water
Si	0.086415	0.583393	1.389633
F	5.186776	-0.744871	-1.462303
F	-4.153204	-3.480365	0.201495
N	-0.860817	2.315537	-0.632380
N	0.045024	2.730710	-1.518982
N	-1.813280	2.041942	-2.569799
C	-0.577000	2.268143	0.786606
C	1.671602	0.169308	0.477362
C	-1.208481	-0.719268	1.015579
C	0.356008	0.755688	3.233869
C	2.576126	1.169732	0.112123
C	-1.394965	-1.216864	-0.278000
C	2.005094	-1.152282	0.171804
C	-2.055777	-1.189668	2.021235
C	3.764646	0.873966	-0.538459
C	-2.383600	-2.146385	-0.564973
C	3.187447	-1.474053	-0.479473
C	-3.051965	-2.119653	1.759820
C	-1.953763	1.902356	-1.270025
C	4.044249	-0.448130	-0.824748
C	-3.194996	-2.579393	0.465941
C	-0.573685	2.550005	-2.659779
H	-1.497022	2.496938	1.326992
H	0.116264	3.077053	1.018250
H	0.689229	-0.180332	3.684866
H	1.121914	1.506946	3.437388
H	-0.553109	1.072278	3.748812
H	2.362308	2.209070	0.326496
H	-0.756052	-0.889454	-1.090000
H	1.335858	-1.961470	0.438151
H	-1.948111	-0.836259	3.039354
H	4.455632	1.657022	-0.821537
H	-2.517838	-2.526470	-1.568961
H	3.433254	-2.501040	-0.714914
H	-3.700442	-2.479551	2.547662
H	-2.827762	1.534510	-0.757035
H	-0.104803	2.801901	-3.598241

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	1.871783
Si1	C8	1.875239
Si1	C9	1.874459
Si1	C7	1.908440
F2	C20	1.341603
F3	C21	1.341583
N4	C7	1.447867
N4	C19	1.331105
N4	N5	1.333784
N5	C22	1.310295
N6	C22	1.342691
N6	C19	1.314775
C7	H23	1.091240
C7	H24	1.090234
C8	C13	1.396847
C8	C11	1.397287
C9	C14	1.396614
C9	C12	1.398472
C10	H27	1.091737
C10	H26	1.091980
C10	H25	1.091132
C11	H28	1.082542
C11	C15	1.386836
C12	H29	1.083859
C12	C16	1.386997
C13	H30	1.083329
C13	C17	1.387680
C14	H31	1.083077
C14	C18	1.387660
C15	H32	1.082022
C15	C20	1.381332
C16	H33	1.081886
C16	C21	1.381536
C17	C20	1.380523
C17	H34	1.081922
C18	H35	1.082009
C18	C21	1.380558
C19	H36	1.078120
C22	H37	1.078894

Solvation input


CPCM Dielectric	-0.02890672Eh
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	-1272.29268173	Eh
Nuclear Repulsion	1884.34441053	Eh
Electronic Energy	-3156.63709225	Eh
One Electron Energy	-5486.86899104	Eh
Two Electron Energy	2330.23189879	Eh
Potential Energy	-2540.00355993	Eh
Kinetic Energy	1267.71087820	Eh
Virial Ratio	2.00361423
Dispersion correction	-0.018953091	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.31994	1.07967	-0.24027
y	8.58978	-8.34190	0.24788
z	11.35143	-8.93902	2.41241
μ [Debye]			6.19433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.29268173	Eh
Final Single Point Energy	-1272.31163482
CPCM Dielectric	-0.02890672	Eh
Nuclear Repulsion	1884.34441053	Eh
Dispersion correction	-0.018953091	Eh

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