Flupyrimin_CONF34_gas

Title:	Flupyrimin_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352782
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_CONF34_gas
Cl	4.022359	3.110411	1.935096
F	0.241285	-3.624522	-1.397600
F	-0.279851	-4.774192	0.345813
F	1.025865	-3.073782	0.535528
O	-2.242805	-3.063186	0.699857
N	-1.454129	0.761462	-0.923600
N	-1.007927	-1.397993	-0.364675
N	2.457900	1.224612	1.072060
C	-0.149227	0.806540	-1.601988
C	0.913052	1.427053	-0.741448
C	-1.860574	-0.401791	-0.302650
C	-2.194457	1.892412	-0.913365
C	-3.143378	-0.350715	0.321091
C	1.318181	2.743596	-0.926901
C	-3.407443	1.957551	-0.310758
C	-3.883566	0.792818	0.317694
C	1.531210	0.708954	0.277821
C	2.288010	3.289337	-0.107537
C	2.813791	2.470090	0.881591
C	-1.265764	-2.623092	0.136629
C	-0.055841	-3.546104	-0.096807
H	-0.280746	1.382115	-2.519040
H	0.108815	-0.212635	-1.874750
H	-1.758075	2.741721	-1.419190
H	-3.503023	-1.243939	0.803014
H	0.889143	3.345095	-1.720285
H	-3.972783	2.876208	-0.325661
H	1.269714	-0.327794	0.452783
H	-4.848546	0.801606	0.807110
H	2.628829	4.306702	-0.230109

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	1.726418
F2	C21	1.336599
F3	C21	1.324497
F4	C21	1.339038
O5	C20	1.210586
N6	C9	1.471398
N6	C12	1.351754
N6	C11	1.379831
N7	C20	1.348574
N7	C11	1.312735
N8	C17	1.324943
N8	C19	1.309256
C9	C10	1.501333
C9	H23	1.086141
C9	H22	1.090673
C10	C14	1.389895
C10	C17	1.391652
C11	C13	1.427322
C12	H24	1.080562
C12	C15	1.355992
C13	H25	1.076775
C13	C16	1.362189
C14	C18	1.381940
C14	H26	1.084128
C15	H27	1.078778
C15	C16	1.406502
C16	H29	1.082031
C17	H28	1.083438
C18	C19	1.387799
C18	H30	1.079913
C20	C21	1.539596

Total SCF energy

	Value	Units
Total Energy	-1500.13771030	Eh
Nuclear Repulsion	1778.30023717	Eh
Electronic Energy	-3278.43794747	Eh
One Electron Energy	-5593.96385292	Eh
Two Electron Energy	2315.52590546	Eh
Potential Energy	-2995.75729173	Eh
Kinetic Energy	1495.61958143	Eh
Virial Ratio	2.00302091
Dispersion correction	-0.013865704	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.65083	14.22920	-1.42163
y	19.57563	-16.40203	3.17360
z	-8.09513	6.56882	-1.52631
μ [Debye]			9.65294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1500.1377103	Eh
Final Single Point Energy	-1500.151576
Nuclear Repulsion	1778.30023717	Eh
Dispersion correction	-0.013865704	Eh

Report data

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