Flupyrimin_CONF48_water

Title:	Flupyrimin_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352743
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_CONF48_water
Cl	4.264098	2.352910	1.229256
F	0.411596	-4.241779	0.043310
F	1.312334	-2.325931	0.419751
F	0.673439	-2.844359	-1.571128
O	-1.897555	-3.091752	0.457534
N	-1.986189	0.976052	-0.663998
N	-1.038887	-1.062926	-0.305805
N	2.676046	1.004115	-0.327121
C	-0.858666	1.264583	-1.564501
C	0.405442	1.579155	-0.819100
C	-2.050814	-0.240681	-0.036080
C	-2.900876	1.948676	-0.457113
C	-3.140160	-0.441178	0.839890
C	0.519916	2.708202	-0.015081
C	-3.951920	1.775393	0.390779
C	-4.062260	0.549425	1.053902
C	1.520261	0.764599	-0.937936
C	1.713129	2.967806	0.633423
C	2.749408	2.069605	0.433294
C	-1.029170	-2.346947	0.017232
C	0.355476	-2.950774	-0.275032
H	-1.157027	2.114548	-2.175515
H	-0.715054	0.418643	-2.230735
H	-2.750420	2.865427	-1.007099
H	-3.230329	-1.381680	1.356589
H	-0.313108	3.390359	0.107262
H	-4.665277	2.572526	0.532458
H	1.485969	-0.117065	-1.564739
H	-4.879865	0.376526	1.740764
H	1.832395	3.837577	1.263147

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	1.734388
F2	C21	1.330859
F3	C21	1.337434
F4	C21	1.338764
O5	C20	1.225844
N6	C12	1.351093
N6	C9	1.471552
N6	C11	1.370728
N7	C20	1.324068
N7	C11	1.331478
N8	C17	1.329023
N8	C19	1.311061
C9	H23	1.086327
C9	H22	1.088484
C9	C10	1.500849
C10	C14	1.390790
C10	C17	1.385801
C11	C13	1.412160
C12	C15	1.361485
C12	H24	1.079608
C13	C16	1.370169
C13	H25	1.076872
C14	C18	1.382646
C14	H26	1.083621
C15	C16	1.398179
C15	H27	1.079061
C16	H29	1.081735
C17	H28	1.082307
C18	H30	1.080407
C18	C19	1.385890
C20	C21	1.538593

Solvation input


CPCM Dielectric	-0.05164506Eh
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	-1500.16238389	Eh
Nuclear Repulsion	1813.84665856	Eh
Electronic Energy	-3314.00904245	Eh
One Electron Energy	-5665.93046205	Eh
Two Electron Energy	2351.92141959	Eh
Potential Energy	-2995.74259391	Eh
Kinetic Energy	1495.58021002	Eh
Virial Ratio	2.00306381
Dispersion correction	-0.014630158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.72681	18.10109	-3.62572
y	18.75516	-13.53145	5.22371
z	-2.49089	1.74001	-0.75088
μ [Debye]			16.27482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1500.16238389	Eh
Final Single Point Energy	-1500.17701405
CPCM Dielectric	-0.05164506	Eh
Nuclear Repulsion	1813.84665856	Eh
Dispersion correction	-0.014630158	Eh

Report data

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