Flupyrimin_CONF21_water

Title:	Flupyrimin_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352750
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_CONF21_water
Cl	4.249399	1.829634	-0.957568
F	0.718744	-3.868096	-0.115741
F	0.820961	-2.459459	1.508305
F	1.332903	-1.838776	-0.491482
O	-1.718023	-3.013960	-0.550208
N	-2.229778	1.041956	0.601093
N	-1.145710	-0.933424	0.336177
N	2.544578	1.129236	0.879294
C	-1.135371	1.424303	1.500636
C	0.188729	1.550089	0.806805
C	-2.214158	-0.204911	0.029627
C	-3.203673	1.942946	0.349044
C	-3.291647	-0.521561	-0.826067
C	0.342040	2.206134	-0.407435
C	-4.244902	1.657533	-0.481070
C	-4.279733	0.393519	-1.078037
C	1.327544	1.029627	1.401279
C	1.600354	2.299445	-0.975058
C	2.656054	1.736920	-0.277071
C	-0.965465	-2.187297	-0.048318
C	0.491124	-2.600251	0.220107
H	-1.071735	0.698024	2.308500
H	-1.414434	2.377459	1.947198
H	-3.109764	2.895767	0.848169
H	-3.324171	-1.493078	-1.289477
H	-0.507279	2.639507	-0.921400
H	-5.008808	2.398372	-0.659234
H	1.257028	0.512025	2.351135
H	-5.089963	0.130976	-1.744980
H	1.752244	2.792960	-1.924087

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	1.735056
F2	C21	1.331178
F3	C21	1.337187
F4	C21	1.339700
O5	C20	1.225401
N6	C9	1.467342
N6	C12	1.350475
N6	C11	1.371676
N7	C20	1.323829
N7	C11	1.329017
N8	C17	1.327992
N8	C19	1.311063
C9	H22	1.088198
C9	H23	1.088945
C9	C10	1.500155
C10	C14	1.388625
C10	C17	1.386066
C11	C13	1.411900
C12	C15	1.361877
C12	H24	1.079728
C13	C16	1.370100
C13	H25	1.076871
C14	H26	1.083197
C14	C18	1.383567
C15	H27	1.078952
C15	C16	1.398325
C16	H29	1.081765
C17	H28	1.084025
C18	H30	1.080409
C18	C19	1.384963
C20	C21	1.537607

Solvation input


CPCM Dielectric	-0.05208769Eh
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	-1500.16110323	Eh
Nuclear Repulsion	1841.88819276	Eh
Electronic Energy	-3342.04929599	Eh
One Electron Energy	-5722.28620833	Eh
Two Electron Energy	2380.23691234	Eh
Potential Energy	-2995.75312634	Eh
Kinetic Energy	1495.59202311	Eh
Virial Ratio	2.00305503
Dispersion correction	-0.015190435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.84350	19.64173	-4.20177
y	17.26953	-12.49076	4.77877
z	1.26579	-0.98836	0.27743
μ [Debye]			16.18958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1500.16110323	Eh
Final Single Point Energy	-1500.17629366
CPCM Dielectric	-0.05208769	Eh
Nuclear Repulsion	1841.88819276	Eh
Dispersion correction	-0.015190435	Eh

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