Flupyrimin_CONF37_octanol

Title:	Flupyrimin_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352765
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_octanol
Cl	3.925825	2.900850	2.118089
F	1.180273	-2.886462	-0.963456
F	-0.525196	-3.564155	-2.091146
F	0.048554	-4.585673	-0.284162
O	-1.452511	-2.875779	1.000942
N	-1.678887	0.924723	-0.761128
N	-1.061947	-1.272164	-0.639499
N	2.470357	1.157826	0.853918
C	-0.446101	1.192475	-1.522309
C	0.660350	1.667777	-0.623722
C	-1.930558	-0.333659	-0.280828
C	-2.501540	1.970347	-0.523786
C	-3.113415	-0.490952	0.481054
C	0.880194	3.024860	-0.410719
C	-3.639050	1.837580	0.209179
C	-3.945079	0.568358	0.716568
C	1.497790	0.776248	0.033948
C	1.891481	3.435344	0.437883
C	2.645999	2.442064	1.041732
C	-0.974803	-2.454124	-0.041085
C	-0.056723	-3.386657	-0.849941
H	-0.685739	1.952388	-2.263594
H	-0.168554	0.284127	-2.047781
H	-2.200432	2.914847	-0.953860
H	-3.357040	-1.466396	0.868652
H	0.268998	3.765484	-0.912185
H	-4.275800	2.692759	0.376959
H	1.386693	-0.291237	-0.109326
H	-4.845635	0.419611	1.297796
H	2.086585	4.482922	0.617207

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	1.734066
F2	C21	1.339119
F3	C21	1.338493
F4	C21	1.329973
O5	C20	1.221400
N6	C9	1.473380
N6	C12	1.351451
N6	C11	1.370238
N7	C20	1.327676
N7	C11	1.328127
N8	C17	1.328096
N8	C19	1.309730
C9	C10	1.502533
C9	H23	1.085472
C9	H22	1.088300
C10	C14	1.391178
C10	C17	1.388762
C11	C13	1.415753
C12	C15	1.359704
C12	H24	1.080606
C13	H25	1.077533
C13	C16	1.367212
C14	C18	1.382506
C14	H26	1.083306
C15	C16	1.400722
C15	H27	1.079320
C16	H29	1.082106
C17	H28	1.082772
C18	H30	1.080575
C18	C19	1.385834
C20	C21	1.538420

Solvation input


CPCM Dielectric	-0.04053819Eh
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	-1500.16600965	Eh
Nuclear Repulsion	1782.81394261	Eh
Electronic Energy	-3282.97995227	Eh
One Electron Energy	-5603.37504862	Eh
Two Electron Energy	2320.39509636	Eh
Potential Energy	-2995.75201250	Eh
Kinetic Energy	1495.58600285	Eh
Virial Ratio	2.00306235
Dispersion correction	-0.014026266	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.07731	14.22404	-2.85327
y	20.18449	-15.23173	4.95276
z	-2.68249	1.03815	-1.64434
μ [Debye]			15.11779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1500.16600965	Eh
Final Single Point Energy	-1500.18003592
CPCM Dielectric	-0.04053819	Eh
Nuclear Repulsion	1782.81394261	Eh
Dispersion correction	-0.014026266	Eh

Report data

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