Flupyrimin_CONF7_water

Title:	Flupyrimin_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352741
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_CONF7_water
Cl	4.058256	2.282933	1.515918
F	0.779180	-2.706004	-1.543663
F	0.432688	-4.145557	0.015907
F	1.263117	-2.223285	0.501959
O	-1.915436	-3.041785	0.323265
N	-2.041072	1.020798	-0.801608
N	-1.062061	-0.991522	-0.390481
N	1.559684	2.657028	0.894472
C	-0.876317	1.324665	-1.642088
C	0.386603	1.516371	-0.852319
C	-2.110940	-0.198531	-0.177536
C	-2.997228	1.964183	-0.659946
C	-3.245000	-0.429166	0.630994
C	1.541170	0.808059	-1.160366
C	-4.099691	1.755579	0.111618
C	-4.213707	0.529414	0.773454
C	0.457202	2.432870	0.184078
C	2.697821	1.036366	-0.440075
C	2.632337	1.972945	0.578708
C	-1.041439	-2.276686	-0.067602
C	0.372258	-2.848028	-0.277268
H	-1.114854	2.233206	-2.193111
H	-0.751492	0.528636	-2.372348
H	-2.838869	2.887747	-1.196504
H	-3.335123	-1.369426	1.148058
H	1.538094	0.079016	-1.960295
H	-4.848631	2.527668	0.199008
H	-0.409985	3.019026	0.467934
H	-5.070121	0.331712	1.404181
H	3.611502	0.501993	-0.656902

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	1.734272
F2	C21	1.337727
F3	C21	1.331610
F4	C21	1.338330
O5	C20	1.225571
N6	C12	1.350658
N6	C9	1.468127
N6	C11	1.371536
N7	C20	1.325263
N7	C11	1.332039
N8	C19	1.310825
N8	C17	1.330554
C9	H23	1.087439
C9	H22	1.089024
C9	C10	1.501817
C10	C17	1.385306
C10	C14	1.389109
C11	C13	1.411738
C12	C15	1.361709
C12	H24	1.079788
C13	C16	1.370242
C13	H25	1.076832
C14	C18	1.381588
C14	H26	1.082312
C15	C16	1.398037
C15	H27	1.079199
C16	H29	1.081826
C17	H28	1.084512
C18	C19	1.385419
C18	H30	1.080454
C20	C21	1.539133

Solvation input


CPCM Dielectric	-0.04786752Eh
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	-1500.16172223	Eh
Nuclear Repulsion	1822.99477013	Eh
Electronic Energy	-3323.15649236	Eh
One Electron Energy	-5684.08463084	Eh
Two Electron Energy	2360.92813848	Eh
Potential Energy	-2995.74048278	Eh
Kinetic Energy	1495.57876055	Eh
Virial Ratio	2.00306434
Dispersion correction	-0.014829479	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.16858	17.39886	-2.76972
y	15.39685	-11.85569	3.54116
z	-5.83995	3.80850	-2.03144
μ [Debye]			12.53957

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1500.16172223	Eh
Final Single Point Energy	-1500.17655171
CPCM Dielectric	-0.04786752	Eh
Nuclear Repulsion	1822.99477013	Eh
Dispersion correction	-0.014829479	Eh

Report data

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