flupoxam_CONF432_octanol

Title:	flupoxam_CONF432_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371789
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_CONF432_octanol
Cl	1.532222	-4.081951	-1.423872
F	1.673762	1.033847	1.494878
F	3.410219	0.498337	2.692654
F	3.249249	1.360791	-0.691831
F	4.988026	0.742270	0.420587
F	3.905220	2.509225	1.007807
O	1.846645	-1.615911	1.918093
O	-5.832804	0.048832	2.391895
N	-2.615316	-0.105874	-0.105956
N	-3.563275	-0.344424	0.796719
N	-3.893163	1.638909	-0.179815
N	-6.199527	2.017317	1.328827
C	-1.632021	-1.083030	-0.401775
C	0.241568	-2.423919	0.308334
C	-0.748884	-1.483514	0.581126
C	1.206791	-2.769673	1.414574
C	-2.811348	1.098197	-0.688304
C	-1.562900	-1.612090	-1.681674
C	0.311379	-2.932390	-0.985342
C	2.733527	-1.016853	1.014865
C	-1.947818	1.699373	-1.704246
C	-0.584325	-2.541934	-1.972419
C	2.883751	0.426115	1.448658
C	-4.311193	0.726891	0.718537
C	-2.535829	2.381931	-2.767275
C	-0.558002	1.631799	-1.611373
C	3.775818	1.277758	0.528805
C	-1.742294	2.973237	-3.737188
C	0.229524	2.228810	-2.582536
C	-0.359186	2.894754	-3.648714
C	-5.520837	0.892875	1.566940
H	-0.822735	-1.056075	1.573761
H	0.659458	-3.196615	2.256090
H	1.937522	-3.516581	1.094011
H	-2.264831	-1.306882	-2.446304
H	3.711314	-1.512775	1.021386
H	2.362712	-1.036735	-0.016383
H	-0.517423	-2.959595	-2.967467
H	-3.614108	2.441802	-2.839245
H	-0.083495	1.142124	-0.770981
H	-2.205203	3.495110	-4.564321
H	1.306728	2.181292	-2.500485
H	0.260365	3.355707	-4.407032
H	-5.892453	2.681722	0.636987
H	-7.029122	2.230742	1.859260

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	1.733279
F2	C23	1.354824
F3	C23	1.352742
F4	C27	1.331962
F5	C27	1.329627
F6	C27	1.327667
O7	C16	1.412130
O7	C20	1.400447
O8	C31	1.220771
N9	C17	1.351793
N9	C13	1.417467
N9	N10	1.330547
N10	C24	1.308896
N11	C17	1.311966
N11	C24	1.346686
N12	H44	1.007160
N12	H45	1.007540
N12	C31	1.334799
C13	C15	1.380729
C13	C18	1.386659
C14	C19	1.391766
C14	C16	1.508300
C14	C15	1.392757
C15	H32	1.083274
C16	H33	1.090872
C16	H34	1.092978
C17	C21	1.462612
C18	C22	1.380852
C18	H35	1.081905
C19	C22	1.388907
C20	H36	1.096380
C20	H37	1.096071
C20	C23	1.514233
C21	C26	1.394554
C21	C25	1.393439
C22	H38	1.081220
C23	C27	1.538574
C24	C31	1.486801
C25	H39	1.082335
C25	C28	1.385667
C26	C29	1.385560
C26	H40	1.082219
C28	H41	1.082028
C28	C30	1.388155
C29	H42	1.081369
C29	C30	1.388091
C30	H43	1.082297

Solvation input


CPCM Dielectric	-0.04511878Eh
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	-2061.57452325	Eh
Nuclear Repulsion	3370.40917617	Eh
Electronic Energy	-5431.98369942	Eh
One Electron Energy	-9537.76640501	Eh
Two Electron Energy	4105.78270559	Eh
Potential Energy	-4116.46044201	Eh
Kinetic Energy	2054.88591876	Eh
Virial Ratio	2.00325498
Dispersion correction	-0.024918844	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.38739	29.69268	1.30529
y	2.17748	-1.74203	0.43545
z	-13.19884	10.12832	-3.07051
μ [Debye]			8.55248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57452325	Eh
Final Single Point Energy	-2061.59944209
CPCM Dielectric	-0.04511878	Eh
Nuclear Repulsion	3370.40917617	Eh
Dispersion correction	-0.024918844	Eh

Report data

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