flusilazole_CONF25_water

Title:	flusilazole_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437283
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_CONF25_water
Si	0.440435	0.696783	0.957584
F	5.786725	-1.356482	-0.813177
F	-3.989762	-3.048969	-0.553636
N	-1.302955	2.348456	-0.481414
N	-2.277172	2.744141	0.338076
N	-3.140903	1.943636	-1.572375
C	0.076227	2.287359	-0.055437
C	2.120855	0.064608	0.412685
C	-0.910948	-0.529740	0.510120
C	0.413648	1.059717	2.792917
C	3.052846	-0.417322	1.334506
C	-2.138788	-0.492081	1.176889
C	2.476993	0.048834	-0.939437
C	-0.761186	-1.454985	-0.524758
C	4.291394	-0.898751	0.933630
C	-3.183520	-1.333831	0.826344
C	3.706287	-0.430147	-1.365855
C	-1.790219	-2.310034	-0.892235
C	-1.830119	1.857646	-1.599609
C	4.592144	-0.895432	-0.413893
C	-2.986027	-2.227704	-0.207113
C	-3.354605	2.485774	-0.363334
H	0.304083	3.183747	0.521849
H	0.700963	2.336309	-0.947846
H	1.175381	1.792958	3.062359
H	-0.549241	1.469238	3.102355
H	0.588608	0.161078	3.386499
H	2.824015	-0.421503	2.393195
H	-2.301080	0.201880	1.992028
H	1.792327	0.416709	-1.695030
H	0.175872	-1.528528	-1.063376
H	5.007909	-1.266711	1.656119
H	-4.130120	-1.297352	1.349372
H	3.969385	-0.436822	-2.415381
H	-1.662339	-3.025669	-1.693768
H	-1.229556	1.468753	-2.406846
H	-4.339272	2.711779	0.014793

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	1.920623
Si1	C10	1.871065
Si1	C8	1.876265
Si1	C9	1.879047
F2	C20	1.341275
F3	C21	1.342400
N4	C7	1.444760
N4	C19	1.330096
N4	N5	1.333128
N5	C22	1.311332
N6	C22	1.342148
N6	C19	1.313884
C7	H23	1.090270
C7	H24	1.090452
C8	C13	1.398326
C8	C11	1.396645
C9	C12	1.397709
C9	C14	1.396238
C10	H27	1.091102
C10	H25	1.091091
C10	H26	1.091153
C11	C15	1.387976
C11	H28	1.083145
C12	H29	1.082761
C12	C16	1.386683
C13	H30	1.083984
C13	C17	1.386513
C14	C18	1.387464
C14	H31	1.083326
C15	C20	1.380681
C15	H32	1.082025
C16	C21	1.380596
C16	H33	1.082100
C17	C20	1.381110
C17	H34	1.082021
C18	C21	1.380626
C18	H35	1.082101
C19	H36	1.078678
C22	H37	1.078716

Solvation input


CPCM Dielectric	-0.03008585Eh
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	-1272.29142521	Eh
Nuclear Repulsion	1884.90174562	Eh
Electronic Energy	-3157.19317083	Eh
One Electron Energy	-5487.88992456	Eh
Two Electron Energy	2330.69675373	Eh
Potential Energy	-2540.00171224	Eh
Kinetic Energy	1267.71028703	Eh
Virial Ratio	2.00361371
Dispersion correction	-0.019336868	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.45394	1.30570	1.75964
y	9.41398	-9.08752	0.32646
z	7.86596	-7.34861	0.51736
μ [Debye]			4.73524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.29142521	Eh
Final Single Point Energy	-1272.31076208
CPCM Dielectric	-0.03008585	Eh
Nuclear Repulsion	1884.90174562	Eh
Dispersion correction	-0.019336868	Eh

Report data

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