Flupyrimin_CONF37_water

Title:	Flupyrimin_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352747
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_CONF37_water
Cl	3.944866	2.832292	2.089358
F	1.205811	-2.921117	-0.915562
F	-0.511825	-3.575934	-2.037204
F	0.020490	-4.570838	-0.205238
O	-1.305124	-2.740400	1.107855
N	-1.692199	0.932157	-0.794751
N	-1.093880	-1.277908	-0.687118
N	2.518597	1.114465	0.755237
C	-0.454320	1.202249	-1.547923
C	0.651511	1.657888	-0.640455
C	-1.944243	-0.322218	-0.311182
C	-2.508081	1.981653	-0.548696
C	-3.118718	-0.478680	0.456929
C	0.826822	3.005385	-0.341905
C	-3.640475	1.850749	0.193538
C	-3.947311	0.583088	0.700737
C	1.534468	0.756521	-0.064673
C	1.845859	3.393437	0.507010
C	2.652572	2.391156	1.020995
C	-0.929608	-2.400964	-0.009434
C	-0.047312	-3.381602	-0.799267
H	-0.688259	1.973143	-2.278880
H	-0.178445	0.301585	-2.085892
H	-2.206657	2.925575	-0.979475
H	-3.369063	-1.456049	0.835845
H	0.174545	3.753520	-0.775385
H	-4.272676	2.707790	0.366913
H	1.453019	-0.302133	-0.274098
H	-4.845305	0.435815	1.285525
H	2.009034	4.432710	0.752650

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	1.733789
F2	C21	1.340108
F3	C21	1.336423
F4	C21	1.331071
O5	C20	1.226607
N6	C9	1.473961
N6	C12	1.351905
N6	C11	1.367780
N7	C20	1.321929
N7	C11	1.333337
N8	C17	1.329995
N8	C19	1.310922
C9	C10	1.501322
C9	H23	1.084764
C9	H22	1.087797
C10	C14	1.391264
C10	C17	1.386939
C11	C13	1.412043
C12	C15	1.360281
C12	H24	1.080470
C13	H25	1.077729
C13	C16	1.368707
C14	C18	1.381911
C14	H26	1.083086
C15	C16	1.399415
C15	H27	1.079007
C16	H29	1.081693
C17	H28	1.082239
C18	H30	1.080302
C18	C19	1.385472
C20	C21	1.537509

Solvation input


CPCM Dielectric	-0.05198949Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1500.16173586	Eh
Nuclear Repulsion	1785.57167611	Eh
Electronic Energy	-3285.73341198	Eh
One Electron Energy	-5608.98883995	Eh
Two Electron Energy	2323.25542797	Eh
Potential Energy	-2995.74515017	Eh
Kinetic Energy	1495.58341431	Eh
Virial Ratio	2.00306123
Dispersion correction	-0.014108768	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.27094	14.12513	-3.14581
y	20.34549	-15.05312	5.29237
z	-2.84894	1.01906	-1.82988
μ [Debye]			16.32573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1500.16173586	Eh
Final Single Point Energy	-1500.17584463
CPCM Dielectric	-0.05198949	Eh
Nuclear Repulsion	1785.57167611	Eh
Dispersion correction	-0.014108768	Eh

Report data

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