Flupyrimin_CONF7_gas

Title:	Flupyrimin_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352779
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_gas
Cl	3.991177	2.415329	1.564765
F	0.600969	-2.772017	-1.755697
F	0.415444	-4.194226	-0.150899
F	1.351314	-2.287465	0.207357
O	-1.769072	-2.953933	0.602496
N	-2.027811	1.016001	-0.806931
N	-1.091306	-1.028623	-0.522774
N	1.578137	2.890889	0.728014
C	-0.871490	1.329659	-1.653477
C	0.382915	1.559555	-0.859928
C	-2.096808	-0.236107	-0.232408
C	-2.966306	1.968151	-0.602051
C	-3.237174	-0.477040	0.589726
C	1.475337	0.707944	-0.965524
C	-4.049143	1.754166	0.186786
C	-4.173991	0.491531	0.793011
C	0.498003	2.637573	0.003767
C	2.610947	0.962504	-0.224033
C	2.593453	2.071963	0.610858
C	-0.998382	-2.288878	-0.053276
C	0.357373	-2.904713	-0.445625
H	-1.132106	2.221150	-2.225569
H	-0.731046	0.513278	-2.358554
H	-2.800907	2.907876	-1.108741
H	-3.333988	-1.447409	1.046156
H	1.431520	-0.152900	-1.617082
H	-4.779125	2.535836	0.328779
H	-0.320528	3.341084	0.128028
H	-5.024971	0.281482	1.427455
H	3.475398	0.317492	-0.277029

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	1.726694
F2	C21	1.339118
F3	C21	1.324039
F4	C21	1.339888
O5	C20	1.210908
N6	C12	1.352530
N6	C9	1.467004
N6	C11	1.379352
N7	C20	1.348075
N7	C11	1.312794
N8	C19	1.309669
N8	C17	1.324912
C9	H23	1.087812
C9	H22	1.090856
C9	C10	1.502033
C10	C17	1.386123
C10	C14	1.389164
C11	C13	1.426320
C12	C15	1.356683
C12	H24	1.080359
C13	C16	1.362747
C13	H25	1.076716
C14	C18	1.379935
C14	H26	1.080509
C15	C16	1.406180
C15	H27	1.078909
C16	H29	1.082038
C17	H28	1.086444
C18	C19	1.388614
C18	H30	1.079872
C20	C21	1.539890

Total SCF energy

	Value	Units
Total Energy	-1500.13890406	Eh
Nuclear Repulsion	1821.72435505	Eh
Electronic Energy	-3321.86325911	Eh
One Electron Energy	-5680.93443828	Eh
Two Electron Energy	2359.07117917	Eh
Potential Energy	-2995.76568017	Eh
Kinetic Energy	1495.62677612	Eh
Virial Ratio	2.00301688
Dispersion correction	-0.014874941	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.94901	18.04200	-1.90700
y	15.10994	-13.20724	1.90270
z	-4.68833	3.55393	-1.13439
μ [Debye]			7.42961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1500.13890406	Eh
Final Single Point Energy	-1500.153779
Nuclear Repulsion	1821.72435505	Eh
Dispersion correction	-0.014874941	Eh

Report data

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