flusilazole_CONF12_octanol

Title:	flusilazole_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209127
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_CONF12_octanol
Si	0.038528	0.352541	1.347546
F	5.252049	-0.566404	-1.466748
F	-4.217100	-3.595434	-0.154792
N	-0.776524	2.477718	-0.321538
N	-0.684044	1.563573	-1.285423
N	-1.177586	3.559539	-2.159811
C	-0.579926	2.131789	1.066996
C	1.655464	0.066458	0.441273
C	-1.262305	-0.910137	0.859027
C	0.310031	0.268877	3.205360
C	2.149540	-1.224530	0.240642
C	-1.275573	-1.530666	-0.392336
C	2.428274	1.135182	-0.018392
C	-2.282899	-1.235307	1.755784
C	3.359294	-1.451048	-0.401380
C	-2.260431	-2.442603	-0.741289
C	3.642300	0.935703	-0.658992
C	-3.287789	-2.134285	1.425626
C	-1.071779	3.663429	-0.855515
C	4.082588	-0.360427	-0.841226
C	-3.253599	-2.722567	0.177541
C	-0.931518	2.252821	-2.370555
H	-1.522944	2.248337	1.608515
H	0.121630	2.837195	1.518472
H	0.608154	-0.731148	3.525412
H	1.100500	0.958171	3.509730
H	-0.585947	0.540360	3.767702
H	1.587695	-2.085893	0.583550
H	-0.508832	-1.299475	-1.120326
H	2.092730	2.156616	0.114800
H	-2.313517	-0.783453	2.740311
H	3.730282	-2.455700	-0.558387
H	-2.259468	-2.922589	-1.711505
H	4.230772	1.772190	-1.013473
H	-4.078472	-2.371855	2.125663
H	-1.196784	4.557176	-0.264245
H	-0.932198	1.798732	-3.349360

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	1.904447
Si1	C10	1.879411
Si1	C9	1.877544
Si1	C8	1.875542
F2	C20	1.342141
F3	C21	1.341893
N4	C7	1.444418
N4	C19	1.333498
N4	N5	1.331649
N5	C22	1.309129
N6	C22	1.346282
N6	C19	1.312698
C7	H23	1.093668
C7	H24	1.092524
C8	C11	1.396787
C8	C13	1.396674
C9	C14	1.396968
C9	C12	1.396833
C10	H27	1.092112
C10	H26	1.092066
C10	H25	1.091495
C11	C15	1.388167
C11	H28	1.084067
C12	C16	1.386846
C12	H29	1.082271
C13	C17	1.387090
C13	H30	1.083355
C14	C18	1.388153
C14	H31	1.083699
C15	C20	1.380606
C15	H32	1.082409
C16	C21	1.381670
C16	H33	1.082454
C17	C20	1.380947
C17	H34	1.082435
C18	C21	1.380203
C18	H35	1.082437
C19	H36	1.078893
C22	H37	1.079007

Solvation input


CPCM Dielectric	-0.02569490Eh
Parameters:
Epsilon	9.8629
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	-1272.30161060	Eh
Nuclear Repulsion	1874.58402671	Eh
Electronic Energy	-3146.88563731	Eh
One Electron Energy	-5467.79000267	Eh
Two Electron Energy	2320.90436536	Eh
Potential Energy	-2539.98944943	Eh
Kinetic Energy	1267.68783883	Eh
Virial Ratio	2.00363952
Dispersion correction	-0.018306778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.94293	1.00094	0.05800
y	7.88107	-7.29608	0.58499
z	12.14941	-10.06049	2.08892
μ [Debye]			5.51585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.3016106	Eh
Final Single Point Energy	-1272.31991738
CPCM Dielectric	-0.0256949	Eh
Nuclear Repulsion	1874.58402671	Eh
Dispersion correction	-0.018306778	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License