Flupyrimin_CONF10_water

Title:	Flupyrimin_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352757
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_CONF10_water
Cl	4.168598	2.455215	-0.747084
F	1.326000	-2.201749	-0.634540
F	0.412502	-4.145941	-0.604226
F	0.585334	-3.014880	1.218395
O	-1.895586	-2.969101	-0.898257
N	-2.106149	0.908470	0.689306
N	-1.070716	-1.039583	0.112024
N	1.628351	2.785585	-0.295368
C	-1.059153	1.079644	1.705732
C	0.282177	1.387397	1.105182
C	-2.082209	-0.202051	-0.113805
C	-3.036655	1.879732	0.558351
C	-3.086764	-0.285577	-1.102496
C	1.397105	0.611795	1.396518
C	-4.015311	1.811067	-0.385339
C	-4.026045	0.702432	-1.237199
C	0.460485	2.469012	0.257892
C	2.621114	0.935410	0.842879
C	2.659841	2.031768	-0.003220
C	-1.039811	-2.278226	-0.356585
C	0.335490	-2.918810	-0.093246
H	-1.008261	0.182268	2.317433
H	-1.380340	1.894418	2.352650
H	-2.957106	2.709041	1.245107
H	-3.098548	-1.132095	-1.768101
H	1.310198	-0.244323	2.052647
H	-4.745159	2.602391	-0.461082
H	-0.369883	3.117961	0.001744
H	-4.778991	0.619496	-2.009505
H	3.505333	0.350910	1.051712

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	1.734644
F2	C21	1.337268
F3	C21	1.331496
F4	C21	1.338676
O5	C20	1.225997
N6	C9	1.469225
N6	C12	1.351422
N6	C11	1.370700
N7	C20	1.324683
N7	C11	1.332508
N8	C19	1.310558
N8	C17	1.330498
C9	H22	1.087222
C9	H23	1.088816
C9	C10	1.501512
C10	C17	1.385491
C10	C14	1.389064
C11	C13	1.411955
C12	C15	1.361262
C12	H24	1.079683
C13	C16	1.369874
C13	H25	1.076922
C14	C18	1.381825
C14	H26	1.082126
C15	C16	1.398160
C15	H27	1.079170
C16	H29	1.081787
C17	H28	1.084554
C18	C19	1.385418
C18	H30	1.080322
C20	C21	1.539853

Solvation input


CPCM Dielectric	-0.04788156Eh
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	-1500.16182417	Eh
Nuclear Repulsion	1820.77582352	Eh
Electronic Energy	-3320.93764769	Eh
One Electron Energy	-5679.59747589	Eh
Two Electron Energy	2358.65982819	Eh
Potential Energy	-2995.73804868	Eh
Kinetic Energy	1495.57622451	Eh
Virial Ratio	2.00306611
Dispersion correction	-0.014781881	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.45906	17.56594	-2.89312
y	14.88364	-11.60584	3.27780
z	5.47615	-3.40968	2.06647
μ [Debye]			12.29147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1500.16182417	Eh
Final Single Point Energy	-1500.17660606
CPCM Dielectric	-0.04788156	Eh
Nuclear Repulsion	1820.77582352	Eh
Dispersion correction	-0.014781881	Eh

Report data

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