flupoxam_CONF161_octanol

Title:	flupoxam_CONF161_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371886
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_CONF161_octanol
Cl	0.922055	-4.919418	0.928778
F	4.102124	0.412905	-1.890206
F	2.353662	1.516891	-1.216994
F	5.410475	0.904920	0.345244
F	3.674791	1.719705	1.321903
F	4.521667	2.729987	-0.380322
O	2.179019	-1.266226	-1.197652
O	-6.528370	-0.334275	-1.356579
N	-2.669261	-0.357280	-0.047688
N	-3.894590	-0.660330	-0.472620
N	-3.634419	1.553076	-0.375444
N	-6.238339	1.914084	-1.298233
C	-1.762674	-1.411972	0.223777
C	0.367039	-2.481421	-0.119412
C	-0.497306	-1.414043	-0.339719
C	1.717568	-2.528532	-0.792707
C	-2.518406	0.985855	0.020000
C	-2.197952	-2.463809	1.014558
C	-0.089769	-3.537208	0.664217
C	2.803959	-0.547758	-0.170441
C	-1.338927	1.717805	0.481347
C	-1.354086	-3.535700	1.231860
C	3.358533	0.712580	-0.800742
C	-4.439143	0.513172	-0.659793
C	-0.993780	2.893702	-0.182931
C	-0.611308	1.319494	1.602126
C	4.257991	1.536847	0.139195
C	0.071166	3.658743	0.263472
C	0.449812	2.093031	2.047248
C	0.793338	3.261816	1.380291
C	-5.839534	0.649763	-1.139442
H	-0.184481	-0.594256	-0.973517
H	2.452959	-3.015940	-0.143469
H	1.641824	-3.138770	-1.696797
H	-3.187573	-2.453843	1.450777
H	2.110893	-0.274825	0.633936
H	3.621543	-1.126261	0.278722
H	-1.682833	-4.367575	1.839609
H	-1.559200	3.207222	-1.050831
H	-0.885520	0.426091	2.148771
H	0.334611	4.568134	-0.260551
H	0.998904	1.788474	2.928468
H	1.616878	3.867138	1.735620
H	-5.627045	2.687839	-1.093580
H	-7.176232	2.112900	-1.608463

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	1.733287
F2	C23	1.352651
F3	C23	1.352756
F4	C27	1.330416
F5	C27	1.331299
F6	C27	1.327782
O7	C20	1.400682
O7	C16	1.403686
O8	C31	1.220645
N9	C13	1.417028
N9	N10	1.331855
N9	C17	1.353274
N10	C24	1.307164
N11	C24	1.345301
N11	C17	1.312860
N12	C31	1.335203
N12	H45	1.007677
N12	H44	1.007105
C13	C18	1.386060
C13	C15	1.385167
C14	C19	1.391917
C14	C16	1.509793
C14	C15	1.391015
C15	H32	1.082409
C16	H34	1.093392
C16	H33	1.095389
C17	C21	1.462793
C18	H35	1.081543
C18	C22	1.381405
C19	C22	1.385900
C20	H36	1.096292
C20	H37	1.097660
C20	C23	1.514359
C21	C25	1.393960
C21	C26	1.394355
C22	H38	1.081411
C23	C27	1.540105
C24	C31	1.486545
C25	H39	1.082241
C25	C28	1.385162
C26	H40	1.082673
C26	C29	1.386531
C28	H41	1.082125
C28	C30	1.387937
C29	H42	1.082038
C29	C30	1.388848
C30	H43	1.082077

Solvation input


CPCM Dielectric	-0.04465859Eh
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	-2061.57606952	Eh
Nuclear Repulsion	3374.21941216	Eh
Electronic Energy	-5435.79548168	Eh
One Electron Energy	-9545.34939374	Eh
Two Electron Energy	4109.55391206	Eh
Potential Energy	-4116.44799454	Eh
Kinetic Energy	2054.87192501	Eh
Virial Ratio	2.00326256
Dispersion correction	-0.025734596	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.23647	29.20653	1.97006
y	3.40383	-2.45499	0.94884
z	4.48613	-2.74915	1.73698
μ [Debye]			7.09818

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57606952	Eh
Final Single Point Energy	-2061.60180412
CPCM Dielectric	-0.04465859	Eh
Nuclear Repulsion	3374.21941216	Eh
Dispersion correction	-0.025734596	Eh

Report data

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