flusilazole_CONF4_water

Title:	flusilazole_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437277
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_CONF4_water
Si	0.426589	0.704832	0.703681
F	5.848695	-1.540771	-0.505609
F	-3.962110	-3.149157	-0.620815
N	-1.329346	2.438159	-0.530086
N	-1.961645	2.987230	0.508193
N	-3.437727	2.360196	-1.060601
C	0.089771	2.157917	-0.492306
C	2.114774	-0.000439	0.292969
C	-0.914875	-0.551449	0.333509
C	0.346429	1.254673	2.490329
C	2.466217	-1.290539	0.700375
C	-0.785574	-1.458096	-0.721070
C	3.072768	0.749095	-0.392875
C	-2.114227	-0.549673	1.049346
C	3.720336	-1.820679	0.436961
C	-1.804205	-2.339822	-1.051578
C	4.335149	0.241651	-0.667414
C	-3.149673	-1.417851	0.734992
C	-2.217660	2.056292	-1.443425
C	4.632499	-1.038251	-0.244622
C	-2.970153	-2.299307	-0.312282
C	-3.217708	2.920814	0.139056
H	0.625338	3.070619	-0.228593
H	0.396214	1.890278	-1.504589
H	1.140463	1.971043	2.707483
H	-0.601630	1.735392	2.733590
H	0.475723	0.405237	3.164187
H	1.753384	-1.909327	1.232711
H	0.127023	-1.490957	-1.304442
H	2.849884	1.754106	-0.730412
H	-2.260270	0.136021	1.874949
H	3.982246	-2.821065	0.755148
H	-1.692771	-3.042502	-1.866724
H	5.069652	0.830653	-1.200452
H	-4.074918	-1.410490	1.295791
H	-1.937405	1.576849	-2.367772
H	-4.007888	3.304626	0.765251

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	1.911881
Si1	C10	1.871059
Si1	C8	1.875116
Si1	C9	1.874779
F2	C20	1.341556
F3	C21	1.342169
N4	C7	1.447016
N4	C19	1.330080
N4	N5	1.333906
N5	C22	1.310865
N6	C22	1.342340
N6	C19	1.314335
C7	H23	1.090597
C7	H24	1.090988
C8	C11	1.397802
C8	C13	1.396401
C9	C14	1.396736
C9	C12	1.396733
C10	H27	1.091945
C10	H25	1.091252
C10	H26	1.090451
C11	C15	1.386813
C11	H28	1.083702
C12	C16	1.387186
C12	H29	1.083622
C13	H30	1.083354
C13	C17	1.387976
C14	H31	1.083109
C14	C18	1.387336
C15	H32	1.081948
C15	C20	1.381590
C16	C21	1.381172
C16	H33	1.081961
C17	C20	1.380333
C17	H34	1.081918
C18	C21	1.380571
C18	H35	1.081956
C19	H36	1.078344
C22	H37	1.078803

Solvation input


CPCM Dielectric	-0.02906277Eh
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	-1272.29283825	Eh
Nuclear Repulsion	1876.22805670	Eh
Electronic Energy	-3148.52089495	Eh
One Electron Energy	-5470.48139641	Eh
Two Electron Energy	2321.96050146	Eh
Potential Energy	-2540.00950571	Eh
Kinetic Energy	1267.71666745	Eh
Virial Ratio	2.00360977
Dispersion correction	-0.019080304	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.02890	1.59935	1.57045
y	9.77942	-9.69109	0.08833
z	6.04070	-6.11516	-0.07446
μ [Debye]			4.00255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.29283825	Eh
Final Single Point Energy	-1272.31191856
CPCM Dielectric	-0.02906277	Eh
Nuclear Repulsion	1876.2280567	Eh
Dispersion correction	-0.019080304	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License