Flupyrimin_CONF35_octanol

Title:	Flupyrimin_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352766
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H9ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
Flupyrimin_CONF35_octanol
Cl	4.163012	3.392633	-0.537777
F	0.069230	-4.532680	-1.084717
F	-0.550169	-4.001573	0.905396
F	1.152971	-3.030905	0.006074
O	-1.529395	-2.631650	-1.893552
N	-1.730388	0.671963	0.736233
N	-1.081526	-1.405686	0.038335
N	2.570446	1.372243	-0.170342
C	-0.613996	0.663331	1.699109
C	0.585305	1.391604	1.163469
C	-1.923465	-0.387475	-0.113597
C	-2.516748	1.770627	0.718828
C	-3.016360	-0.279353	-1.007738
C	0.818058	2.726737	1.476808
C	-3.563625	1.893687	-0.140723
C	-3.814539	0.831575	-1.017228
C	1.504664	0.762115	0.334327
C	1.924992	3.373749	0.958619
C	2.758193	2.632023	0.136625
C	-1.010020	-2.428944	-0.806479
C	-0.070806	-3.511077	-0.244162
H	-0.377977	-0.369907	1.931800
H	-0.972222	1.141894	2.608865
H	-2.265601	2.541488	1.433225
H	-3.215999	-1.092037	-1.685236
H	0.142425	3.263201	2.132089
H	-4.172765	2.784618	-0.125668
H	1.383633	-0.282052	0.073266
H	-4.644178	0.884449	-1.710094
H	2.132293	4.408628	1.190789

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.734031
F2	C21	1.330344
F3	C21	1.338603
F4	C21	1.338213
O5	C20	1.221707
N6	C12	1.351195
N6	C11	1.371823
N6	C9	1.474292
N7	C20	1.328864
N7	C11	1.329924
N8	C17	1.327719
N8	C19	1.310162
C9	H23	1.088579
C9	C10	1.501870
C9	H22	1.085095
C10	C14	1.391020
C10	C17	1.388868
C11	C13	1.416191
C12	H24	1.080585
C12	C15	1.360119
C13	H25	1.076715
C13	C16	1.367970
C14	H26	1.083359
C14	C18	1.382913
C15	H27	1.079368
C15	C16	1.399750
C16	H29	1.082201
C17	H28	1.083091
C18	H30	1.080672
C18	C19	1.385661
C20	C21	1.539264

Solvation input


CPCM Dielectric	-0.03976557Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1500.16607289	Eh
Nuclear Repulsion	1777.58440357	Eh
Electronic Energy	-3277.75047646	Eh
One Electron Energy	-5592.87683553	Eh
Two Electron Energy	2315.12635907	Eh
Potential Energy	-2995.74461436	Eh
Kinetic Energy	1495.57854148	Eh
Virial Ratio	2.00306740
Dispersion correction	-0.013888562	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.66346	14.71163	-2.95183
y	18.66630	-14.28457	4.38173
z	6.35009	-3.72809	2.62201
μ [Debye]			14.99183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1500.16607289	Eh
Final Single Point Energy	-1500.17996145
CPCM Dielectric	-0.03976557	Eh
Nuclear Repulsion	1777.58440357	Eh
Dispersion correction	-0.013888562	Eh

Report data

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