flupoxam_CONF9_water

Title:	flupoxam_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371632
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF9_water
Cl	1.347132	-4.247275	1.619036
F	4.763062	-0.592328	-0.058611
F	5.121954	0.564656	-1.863328
F	2.703417	0.926736	0.629133
F	2.714922	1.964621	-1.263701
F	4.381102	2.156719	0.087670
O	1.964708	-0.983658	-1.274056
O	-6.599879	-0.587981	-1.071469
N	-2.721039	-0.269904	0.110550
N	-3.937938	-0.679203	-0.238859
N	-3.784099	1.543854	-0.413861
N	-6.428973	1.660316	-1.292232
C	-1.732502	-1.218807	0.473721
C	0.502797	-2.080747	0.239596
C	-0.473496	-1.154491	-0.104305
C	1.887016	-2.037205	-0.342355
C	-2.634569	1.076376	0.013314
C	-2.056239	-2.208026	1.386346
C	0.163251	-3.069733	1.160272
C	3.212815	-0.787600	-1.874729
C	-1.471174	1.889730	0.367164
C	-1.097541	-3.145442	1.726210
C	4.145820	0.095923	-1.051420
C	-4.540934	0.439391	-0.547670
C	-0.782603	1.681365	1.560994
C	-1.082131	2.920544	-0.485241
C	3.469877	1.309554	-0.385958
C	0.285103	2.499149	1.894408
C	-0.007581	3.729562	-0.149464
C	0.676533	3.521028	1.039871
C	-5.955025	0.451304	-0.995824
H	-0.259667	-0.386064	-0.833303
H	2.607314	-1.919485	0.474253
H	2.117878	-2.991292	-0.832463
H	-3.038898	-2.252482	1.834849
H	3.732913	-1.729774	-2.086871
H	3.034475	-0.289082	-2.828863
H	-1.332987	-3.924834	2.437301
H	-1.089032	0.897189	2.241351
H	-1.612443	3.083382	-1.414260
H	0.810915	2.339022	2.826035
H	0.294314	4.523646	-0.819257
H	1.512605	4.155868	1.301953
H	-5.857696	2.484967	-1.206070
H	-7.383977	1.768897	-1.595648

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	1.731659
F2	C23	1.356594
F3	C23	1.353419
F4	C27	1.328315
F5	C27	1.330227
F6	C27	1.331294
O7	C16	1.408568
O7	C20	1.398935
O8	C31	1.225427
N9	C13	1.417574
N9	N10	1.330585
N9	C17	1.352554
N10	C24	1.307754
N11	C17	1.312415
N11	C24	1.345564
N12	C31	1.331989
N12	H44	1.006892
N12	H45	1.007911
C13	C18	1.384285
C13	C15	1.386848
C14	C16	1.502207
C14	C19	1.393208
C14	C15	1.389016
C15	H32	1.080574
C16	H33	1.095233
C16	H34	1.097171
C17	C21	1.462957
C18	H35	1.081087
C18	C22	1.383242
C19	C22	1.384057
C20	C23	1.526089
C20	H37	1.091191
C20	H36	1.096904
C21	C25	1.393835
C21	C26	1.393028
C22	H38	1.080989
C23	C27	1.540337
C24	C31	1.483455
C25	H39	1.082458
C25	C28	1.385616
C26	C29	1.386331
C26	H40	1.082046
C28	H41	1.081687
C28	C30	1.388412
C29	H42	1.081819
C29	C30	1.387810
C30	H43	1.082001

Solvation input


CPCM Dielectric	-0.05111905Eh
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	-2061.56872890	Eh
Nuclear Repulsion	3401.96518871	Eh
Electronic Energy	-5463.53391761	Eh
One Electron Energy	-9601.67635332	Eh
Two Electron Energy	4138.14243572	Eh
Potential Energy	-4116.44690033	Eh
Kinetic Energy	2054.87817143	Eh
Virial Ratio	2.00325594
Dispersion correction	-0.025552035	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.50346	28.78952	2.28606
y	6.37907	-5.11640	1.26268
z	-0.30518	0.31047	0.00529
μ [Debye]			6.63816

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.5687289	Eh
Final Single Point Energy	-2061.59428093
CPCM Dielectric	-0.05111905	Eh
Nuclear Repulsion	3401.96518871	Eh
Dispersion correction	-0.025552035	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License