Flupyrimin_CONF2_water

Title:	Flupyrimin_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352752
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_CONF2_water
Cl	4.038356	2.800974	-0.962660
F	-0.687248	-3.912529	0.923039
F	1.149485	-2.789789	0.869787
F	0.629237	-4.076970	-0.771094
O	-0.626962	-2.034274	-1.789522
N	-2.023833	0.840543	0.754200
N	-1.114181	-1.224064	0.328845
N	1.550803	3.037344	-0.244772
C	-0.953794	1.061101	1.738367
C	0.335668	1.448575	1.071943
C	-2.007359	-0.292816	-0.008579
C	-2.940847	1.819610	0.575762
C	-2.993965	-0.398466	-1.011846
C	1.467702	0.647727	1.146289
C	-3.899013	1.735053	-0.386228
C	-3.918166	0.593655	-1.196294
C	0.439912	2.637749	0.364752
C	2.634839	1.052008	0.523015
C	2.601468	2.256575	-0.158803
C	-0.615254	-2.063687	-0.562946
C	0.130165	-3.222506	0.119714
H	-0.827925	0.160519	2.333161
H	-1.293907	1.851928	2.404373
H	-2.862988	2.667721	1.239350
H	-3.026724	-1.288775	-1.619491
H	1.444485	-0.282169	1.697065
H	-4.615504	2.533469	-0.502415
H	-0.407115	3.310054	0.283650
H	-4.669545	0.487136	-1.967051
H	3.531571	0.451004	0.565413

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	1.734129
F2	C21	1.337769
F3	C21	1.337485
F4	C21	1.331435
O5	C20	1.226984
N6	C9	1.470447
N6	C12	1.353265
N6	C11	1.366238
N7	C11	1.333733
N7	C20	1.322568
N8	C19	1.311826
N8	C17	1.328636
C9	H23	1.088415
C9	H22	1.086587
C9	C10	1.502321
C10	C17	1.387487
C10	C14	1.388663
C11	C13	1.411063
C12	C15	1.360388
C12	H24	1.079677
C13	C16	1.368383
C13	H25	1.078404
C14	C18	1.383518
C14	H26	1.081018
C15	C16	1.399773
C15	H27	1.079040
C16	H29	1.081658
C17	H28	1.084447
C18	C19	1.384547
C18	H30	1.080339
C20	C21	1.537705

Solvation input


CPCM Dielectric	-0.04932815Eh
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	-1500.16268967	Eh
Nuclear Repulsion	1809.92773933	Eh
Electronic Energy	-3310.09042900	Eh
One Electron Energy	-5657.78484310	Eh
Two Electron Energy	2347.69441411	Eh
Potential Energy	-2995.74049469	Eh
Kinetic Energy	1495.57780502	Eh
Virial Ratio	2.00306563
Dispersion correction	-0.014626421	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.41914	15.08966	-3.32948
y	15.54023	-12.84874	2.69149
z	4.49083	-2.02536	2.46546
μ [Debye]			12.55763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1500.16268967	Eh
Final Single Point Energy	-1500.17731609
CPCM Dielectric	-0.04932815	Eh
Nuclear Repulsion	1809.92773933	Eh
Dispersion correction	-0.014626421	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License