Flupyrimin_CONF9_water

Title:	Flupyrimin_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352739
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_CONF9_water
Cl	3.826201	2.101220	2.047413
F	1.503354	-2.444110	-0.655712
F	-0.125837	-3.331332	-1.752775
F	0.394717	-4.084896	0.189573
O	-0.897634	-2.113741	1.332749
N	-1.956525	1.066916	-0.951525
N	-1.079563	-1.040199	-0.714588
N	1.439633	2.596999	1.143411
C	-0.737788	1.428707	-1.687983
C	0.445528	1.562068	-0.772353
C	-2.046480	-0.177366	-0.396934
C	-2.915926	2.005459	-0.781121
C	-3.193559	-0.451013	0.375272
C	1.605834	0.826592	-0.974875
C	-4.030969	1.759505	-0.040824
C	-4.165784	0.496943	0.547626
C	0.423301	2.438800	0.301507
C	2.675655	0.984864	-0.112947
C	2.517929	1.882000	0.930256
C	-0.681719	-1.972758	0.131969
C	0.276872	-2.972050	-0.532855
H	-0.939413	2.370210	-2.196198
H	-0.549014	0.678650	-2.451965
H	-2.742717	2.954583	-1.265689
H	-3.307631	-1.432394	0.808306
H	1.678272	0.137630	-1.805617
H	-4.779151	2.528462	0.074401
H	-0.450459	3.049101	0.502127
H	-5.041206	0.263852	1.138552
H	3.591311	0.426914	-0.244092

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	1.734264
F2	C21	1.340922
F3	C21	1.333965
F4	C21	1.331997
O5	C20	1.228156
N6	C12	1.352905
N6	C9	1.469212
N6	C11	1.365248
N7	C20	1.320835
N7	C11	1.334284
N8	C19	1.311252
N8	C17	1.329195
C9	H23	1.087147
C9	H22	1.088744
C9	C10	1.502132
C10	C17	1.386481
C10	C14	1.388614
C11	C13	1.409601
C12	C15	1.360828
C12	H24	1.079650
C13	C16	1.368776
C13	H25	1.078721
C14	C18	1.382927
C14	H26	1.081688
C15	C16	1.399468
C15	H27	1.079050
C16	H29	1.081614
C17	H28	1.084515
C18	C19	1.384920
C18	H30	1.080247
C20	C21	1.536057

Solvation input


CPCM Dielectric	-0.05162138Eh
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	-1500.16278808	Eh
Nuclear Repulsion	1827.60034364	Eh
Electronic Energy	-3327.76313172	Eh
One Electron Energy	-5693.42381814	Eh
Two Electron Energy	2365.66068642	Eh
Potential Energy	-2995.74888045	Eh
Kinetic Energy	1495.58609238	Eh
Virial Ratio	2.00306014
Dispersion correction	-0.015025836	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.59091	15.47884	-3.11207
y	16.66627	-13.42090	3.24538
z	-5.81719	2.99179	-2.82539
μ [Debye]			13.49795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1500.16278808	Eh
Final Single Point Energy	-1500.17781391
CPCM Dielectric	-0.05162138	Eh
Nuclear Repulsion	1827.60034364	Eh
Dispersion correction	-0.015025836	Eh

Report data

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