Flupyrimin_CONF3_water

Title:	Flupyrimin_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352748
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_CONF3_water
Cl	3.885980	2.058655	1.903454
F	1.570149	-2.450532	-0.067955
F	0.405215	-2.838189	-1.837814
F	0.233625	-4.139249	-0.136402
O	-1.036037	-2.251537	1.271637
N	-2.016992	1.068151	-0.910814
N	-1.125703	-1.026138	-0.699056
N	1.494187	2.615771	1.045921
C	-0.810593	1.427069	-1.671627
C	0.399768	1.538126	-0.789859
C	-2.107106	-0.182600	-0.368048
C	-2.969065	2.008203	-0.723452
C	-3.251205	-0.462442	0.403785
C	1.516426	0.734962	-0.982305
C	-4.082629	1.757028	0.019467
C	-4.220309	0.488449	0.590630
C	0.447162	2.463591	0.240773
C	2.615740	0.882215	-0.156483
C	2.531596	1.841585	0.838418
C	-0.732903	-1.991686	0.108518
C	0.371003	-2.863570	-0.506846
H	-1.015863	2.377601	-2.160542
H	-0.651200	0.685391	-2.450233
H	-2.794566	2.962841	-1.196596
H	-3.367629	-1.446652	0.828170
H	1.530127	-0.001468	-1.774999
H	-4.826937	2.527817	0.147403
H	-0.393520	3.121424	0.432407
H	-5.095698	0.250890	1.179836
H	3.498132	0.271752	-0.279793

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	1.736599
F2	C21	1.342079
F3	C21	1.331650
F4	C21	1.335462
O5	C20	1.229739
N6	C12	1.351016
N6	C9	1.470734
N6	C11	1.366416
N7	C20	1.318617
N7	C11	1.335767
N8	C19	1.310969
N8	C17	1.329543
C9	H23	1.087069
C9	H22	1.088432
C9	C10	1.501607
C10	C17	1.385978
C10	C14	1.388896
C11	C13	1.408190
C12	C15	1.361999
C12	H24	1.079652
C13	C16	1.370499
C13	H25	1.078112
C14	C18	1.382808
C14	H26	1.082072
C15	C16	1.398026
C15	H27	1.079110
C16	H29	1.081621
C17	H28	1.084534
C18	C19	1.384666
C18	H30	1.080040
C20	C21	1.535403

Solvation input


CPCM Dielectric	-0.05177509Eh
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	-1500.16259374	Eh
Nuclear Repulsion	1833.19267708	Eh
Electronic Energy	-3333.35527082	Eh
One Electron Energy	-5704.53500773	Eh
Two Electron Energy	2371.17973691	Eh
Potential Energy	-2995.74599719	Eh
Kinetic Energy	1495.58340346	Eh
Virial Ratio	2.00306181
Dispersion correction	-0.015247023	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.63763	16.36891	-3.26872
y	16.07041	-12.74634	3.32407
z	-5.59275	2.83976	-2.75299
μ [Debye]			13.76165

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1500.16259374	Eh
Final Single Point Energy	-1500.17784076
CPCM Dielectric	-0.05177509	Eh
Nuclear Repulsion	1833.19267708	Eh
Dispersion correction	-0.015247023	Eh

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