flusilazole_CONF19_octanol

Title:	flusilazole_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209120
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_CONF19_octanol
Si	-0.563231	0.334804	0.804076
F	4.866124	-0.394603	-1.631849
F	-3.735095	-4.739195	0.438651
N	-0.522133	2.787637	-0.513032
N	-0.235624	3.646684	0.465279
N	0.909422	4.166895	-1.385340
C	-1.399382	1.659672	-0.290846
C	1.145556	0.064591	0.073391
C	-1.583017	-1.235021	0.681342
C	-0.437822	0.911609	2.579598
C	1.405261	-0.973457	-0.823405
C	-1.673528	-2.105740	1.770686
C	2.191644	0.941469	0.374376
C	-2.250442	-1.595038	-0.492536
C	2.654430	-1.138802	-1.404762
C	-2.393413	-3.289389	1.700958
C	3.448493	0.798116	-0.194371
C	-2.979693	-2.771529	-0.586584
C	0.173069	3.100533	-1.605809
C	3.653872	-0.244463	-1.076654
C	-3.034836	-3.598570	0.517669
C	0.622326	4.458894	-0.105445
H	-1.644713	1.244970	-1.269488
H	-2.336174	2.017735	0.139853
H	-1.425221	1.004053	3.035921
H	0.149049	0.221107	3.188117
H	0.038203	1.890837	2.646022
H	0.626348	-1.681306	-1.081874
H	-1.176126	-1.869773	2.703837
H	2.040613	1.760496	1.067982
H	-2.211794	-0.957819	-1.367774
H	2.845529	-1.948117	-2.097589
H	-2.456168	-3.955907	2.551343
H	4.251404	1.483320	0.044988
H	-3.493599	-3.038458	-1.500914
H	0.108619	2.537663	-2.523702
H	1.051374	5.295385	0.424565

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	1.911355
Si1	C8	1.877996
Si1	C9	1.876000
Si1	C10	1.871072
F2	C20	1.341767
F3	C21	1.340758
N4	C7	1.446111
N4	N5	1.333095
N4	C19	1.332431
N5	C22	1.312055
N6	C22	1.343808
N6	C19	1.314515
C7	H24	1.091462
C7	H23	1.090828
C8	C13	1.397787
C8	C11	1.396149
C9	C14	1.397518
C9	C12	1.397503
C10	H25	1.091665
C10	H26	1.091561
C10	H27	1.090825
C11	C15	1.387710
C11	H28	1.083772
C12	C16	1.387127
C12	H29	1.083448
C13	C17	1.386972
C13	H30	1.083838
C14	C18	1.387366
C14	H31	1.083320
C15	C20	1.380718
C15	H32	1.082367
C16	C21	1.381010
C16	H33	1.082284
C17	C20	1.381150
C17	H34	1.082342
C18	C21	1.380729
C18	H35	1.082289
C19	H36	1.078658
C22	H37	1.079217

Solvation input


CPCM Dielectric	-0.02547432Eh
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	-1272.30302030	Eh
Nuclear Repulsion	1864.55728410	Eh
Electronic Energy	-3136.86030440	Eh
One Electron Energy	-5447.06115285	Eh
Two Electron Energy	2310.20084845	Eh
Potential Energy	-2539.98517562	Eh
Kinetic Energy	1267.68215532	Eh
Virial Ratio	2.00364513
Dispersion correction	-0.018625403	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.37043	3.22090	-1.14953
y	8.39278	-9.29438	-0.90160
z	6.67262	-6.48602	0.18660
μ [Debye]			3.74354

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.3030203	Eh
Final Single Point Energy	-1272.32164571
CPCM Dielectric	-0.02547432	Eh
Nuclear Repulsion	1864.5572841	Eh
Dispersion correction	-0.018625403	Eh

Report data

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