Flupyrimin_CONF20_octanol

Title:	Flupyrimin_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352772
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_CONF20_octanol
Cl	4.277438	1.687282	1.147554
F	0.692164	-3.862969	-0.295159
F	1.332053	-1.883491	0.253862
F	0.817202	-2.321597	-1.793196
O	-1.761387	-3.040513	0.096091
N	-2.220941	1.125471	-0.448347
N	-1.123070	-0.860593	-0.418054
N	2.555977	1.283714	-0.759080
C	-1.132085	1.618796	-1.296692
C	0.198177	1.654658	-0.602048
C	-2.197810	-0.184232	-0.038738
C	-3.214572	1.975375	-0.106806
C	-3.280836	-0.612921	0.765336
C	0.356924	2.099068	0.704242
C	-4.259749	1.580000	0.669677
C	-4.280688	0.252771	1.114669
C	1.338533	1.259281	-1.285071
C	1.619174	2.112806	1.271057
C	2.675292	1.689076	0.480617
C	-0.973178	-2.167457	-0.230865
C	0.483150	-2.568627	-0.521264
H	-1.412984	2.620773	-1.619061
H	-1.073694	0.997958	-2.189402
H	-3.129902	2.982886	-0.487009
H	-3.303533	-1.634084	1.107383
H	-0.491832	2.426109	1.292980
H	-5.037526	2.283687	0.924232
H	1.266991	0.904612	-2.307716
H	-5.093115	-0.096969	1.738254
H	1.773139	2.442527	2.288572

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	1.735419
F2	C21	1.330463
F3	C21	1.338233
F4	C21	1.338068
O5	C20	1.220820
N6	C12	1.351403
N6	C9	1.465833
N6	C11	1.372456
N7	C20	1.328684
N7	C11	1.325297
N8	C17	1.326436
N8	C19	1.309734
C9	H23	1.088935
C9	H22	1.089396
C9	C10	1.501137
C10	C14	1.388918
C10	C17	1.386815
C11	C13	1.415364
C12	C15	1.360751
C12	H24	1.080186
C13	C16	1.367904
C13	H25	1.077165
C14	C18	1.383742
C14	H26	1.083492
C15	H27	1.079310
C15	C16	1.399998
C16	H29	1.082226
C17	H28	1.084763
C18	H30	1.080628
C18	C19	1.385542
C20	C21	1.538233

Solvation input


CPCM Dielectric	-0.04219438Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1500.16611128	Eh
Nuclear Repulsion	1839.76101758	Eh
Electronic Energy	-3339.92712886	Eh
One Electron Energy	-5717.94451184	Eh
Two Electron Energy	2378.01738298	Eh
Potential Energy	-2995.75902845	Eh
Kinetic Energy	1495.59291717	Eh
Virial Ratio	2.00305778
Dispersion correction	-0.015076969	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.85373	19.86344	-3.99029
y	17.34084	-12.95120	4.38964
z	0.90278	-0.52331	0.37947
μ [Debye]			15.10935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1500.16611128	Eh
Final Single Point Energy	-1500.18118825
CPCM Dielectric	-0.04219438	Eh
Nuclear Repulsion	1839.76101758	Eh
Dispersion correction	-0.015076969	Eh

Report data

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