Flupyrimin_CONF20_water

Title:	Flupyrimin_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352751
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_CONF20_water
Cl	4.238715	1.694393	1.187167
F	0.667888	-3.888591	-0.442010
F	1.329304	-1.998692	0.340434
F	0.876724	-2.197586	-1.753706
O	-1.733906	-3.046442	0.143763
N	-2.226224	1.114475	-0.474300
N	-1.128141	-0.874627	-0.444112
N	2.545926	1.264514	-0.741984
C	-1.136595	1.609196	-1.322333
C	0.186485	1.649376	-0.616681
C	-2.201828	-0.191479	-0.055558
C	-3.196372	1.977694	-0.103008
C	-3.274883	-0.611558	0.759900
C	0.329795	2.112699	0.684651
C	-4.227919	1.593373	0.698502
C	-4.258938	0.265371	1.133297
C	1.331568	1.236966	-1.279185
C	1.585339	2.128581	1.265378
C	2.648282	1.688235	0.494628
C	-0.963646	-2.170544	-0.230228
C	0.490542	-2.572922	-0.531649
H	-1.419504	2.609610	-1.646263
H	-1.073431	0.989759	-2.214636
H	-3.106786	2.985415	-0.480823
H	-3.306107	-1.632400	1.100130
H	-0.524467	2.455272	1.255972
H	-4.986850	2.307733	0.977440
H	1.268537	0.870661	-2.297608
H	-5.063538	-0.078198	1.769682
H	1.729311	2.473096	2.279179

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	1.734683
F2	C21	1.330591
F3	C21	1.339325
F4	C21	1.335454
O5	C20	1.224895
N6	C12	1.350626
N6	C9	1.466697
N6	C11	1.371662
N7	C20	1.323709
N7	C11	1.330590
N8	C17	1.328160
N8	C19	1.311192
C9	H23	1.088070
C9	H22	1.088943
C9	C10	1.500033
C10	C14	1.388766
C10	C17	1.385716
C11	C13	1.411696
C12	C15	1.361694
C12	H24	1.079940
C13	C16	1.369961
C13	H25	1.076499
C14	H26	1.083295
C14	C18	1.383433
C15	H27	1.078931
C15	C16	1.397712
C16	H29	1.081853
C17	H28	1.084130
C18	H30	1.080375
C18	C19	1.384849
C20	C21	1.538644

Solvation input


CPCM Dielectric	-0.05227807Eh
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	-1500.16123388	Eh
Nuclear Repulsion	1840.87822505	Eh
Electronic Energy	-3341.03945893	Eh
One Electron Energy	-5720.26365109	Eh
Two Electron Energy	2379.22419217	Eh
Potential Energy	-2995.76290773	Eh
Kinetic Energy	1495.60167385	Eh
Virial Ratio	2.00304865
Dispersion correction	-0.015120225	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.80175	19.59745	-4.20430
y	17.40566	-12.63616	4.76950
z	0.85130	-0.51919	0.33211
μ [Debye]			16.18280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1500.16123388	Eh
Final Single Point Energy	-1500.17635411
CPCM Dielectric	-0.05227807	Eh
Nuclear Repulsion	1840.87822505	Eh
Dispersion correction	-0.015120225	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License