flupoxam_CONF339_octanol

Title:	flupoxam_CONF339_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371818
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_CONF339_octanol
Cl	2.051216	-2.816216	-2.496697
F	3.948732	0.248692	2.609000
F	5.024132	-0.233226	0.778925
F	4.957947	2.762221	2.577142
F	5.929875	2.395844	0.689707
F	6.487375	1.250505	2.429176
O	2.195055	0.380509	0.544809
O	-3.221243	4.343787	-0.305919
N	-2.573327	0.329068	-0.653927
N	-2.486650	1.657890	-0.649050
N	-4.535454	1.011398	-0.041937
N	-5.322694	3.663790	0.208532
C	-1.470013	-0.446479	-1.088658
C	0.898020	-0.875362	-1.004178
C	-0.212078	-0.155511	-0.583908
C	2.278443	-0.575566	-0.484919
C	-3.812888	-0.058902	-0.273334
C	-1.654673	-1.454543	-2.020100
C	0.696470	-1.894867	-1.931945
C	3.228235	1.313887	0.630806
C	-4.278961	-1.436824	-0.112189
C	-0.558593	-2.189706	-2.435896
C	4.394465	0.769039	1.443521
C	-3.684866	2.027712	-0.278295
C	-5.553451	-1.768413	-0.567699
C	-3.499215	-2.402560	0.522024
C	5.465807	1.814980	1.793672
C	-6.035577	-3.057618	-0.406575
C	-3.989446	-3.688690	0.685247
C	-5.254447	-4.020039	0.218451
C	-4.046773	3.462037	-0.128771
H	-0.100333	0.638689	0.140811
H	2.739174	-1.498698	-0.117777
H	2.902191	-0.213033	-1.311620
H	-2.630912	-1.665573	-2.434187
H	3.585265	1.630304	-0.355405
H	2.824152	2.195668	1.133130
H	-0.684544	-2.979080	-3.163899
H	-6.163394	-1.019684	-1.056491
H	-2.519479	-2.152297	0.908437
H	-7.023092	-3.309750	-0.770137
H	-3.382819	-4.432217	1.185219
H	-5.632300	-5.026195	0.345734
H	-5.956970	2.894260	0.350292
H	-5.670259	4.600058	0.343004

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	1.732964
F2	C23	1.351954
F3	C23	1.357462
F4	C27	1.330042
F5	C27	1.330977
F6	C27	1.328946
O7	C20	1.395009
O7	C16	1.407612
O8	C31	1.220805
N9	N10	1.331655
N9	C17	1.353471
N9	C13	1.416957
N10	C24	1.307650
N11	C24	1.346202
N11	C17	1.311941
N12	C31	1.335085
N12	H45	1.007711
N12	H44	1.007263
C13	C18	1.384874
C13	C15	1.386303
C14	C16	1.505017
C14	C15	1.388211
C14	C19	1.393113
C15	H32	1.080952
C16	H33	1.095098
C16	H34	1.097236
C17	C21	1.463510
C18	C22	1.383742
C18	H35	1.081224
C19	C22	1.384225
C20	H37	1.092314
C20	H36	1.095537
C20	C23	1.522320
C21	C25	1.393472
C21	C26	1.393871
C22	H38	1.081186
C23	C27	1.537651
C24	C31	1.486816
C25	H39	1.082378
C25	C28	1.385805
C26	H40	1.082511
C26	C29	1.386037
C28	C30	1.388192
C28	H41	1.082097
C29	C30	1.388495
C29	H42	1.082035
C30	H43	1.082277

Solvation input


CPCM Dielectric	-0.04314787Eh
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	-2061.57642152	Eh
Nuclear Repulsion	3174.36078984	Eh
Electronic Energy	-5235.93721137	Eh
One Electron Energy	-9146.51625311	Eh
Two Electron Energy	3910.57904174	Eh
Potential Energy	-4116.44146291	Eh
Kinetic Energy	2054.86504139	Eh
Virial Ratio	2.00326609
Dispersion correction	-0.021930181	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.17830	51.39716	-1.78114
y	-11.84026	9.56892	-2.27134
z	-9.49258	8.88667	-0.60592
μ [Debye]			7.49661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57642152	Eh
Final Single Point Energy	-2061.5983517
CPCM Dielectric	-0.04314787	Eh
Nuclear Repulsion	3174.36078984	Eh
Dispersion correction	-0.021930181	Eh

Report data

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