flupoxam_CONF36_octanol

Title:	flupoxam_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371812
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_CONF36_octanol
Cl	0.966511	-4.945258	1.071126
F	3.596674	1.369957	0.619860
F	5.238418	0.933896	-0.749396
F	1.858111	1.497310	-1.437227
F	3.365533	0.805317	-2.816189
F	3.602394	2.695552	-1.807374
O	2.306850	-0.946831	-0.181587
O	-6.416256	-0.066153	-1.182524
N	-2.574936	-0.321544	0.177758
N	-3.802661	-0.550424	-0.286899
N	-3.485091	1.637271	0.004174
N	-6.073530	2.152918	-0.866903
C	-1.706368	-1.420201	0.390543
C	0.496046	-2.391295	0.312838
C	-0.359449	-1.322432	0.076741
C	1.969306	-2.290587	0.038293
C	-2.389778	1.009770	0.362149
C	-2.236093	-2.594423	0.902336
C	-0.053429	-3.570003	0.809137
C	3.670641	-0.755482	-0.405585
C	-1.194289	1.681184	0.876662
C	-1.403149	-3.680676	1.097355
C	3.918967	0.733567	-0.528490
C	-4.314085	0.648729	-0.376674
C	-0.477236	1.196195	1.969712
C	-0.799837	2.871664	0.268313
C	3.164729	1.446596	-1.667234
C	0.633347	1.885999	2.428827
C	0.309776	3.558550	0.734127
C	1.030933	3.065198	1.811952
C	-5.706663	0.869474	-0.849383
H	0.029403	-0.412968	-0.356599
H	2.532447	-2.688329	0.892501
H	2.234043	-2.908255	-0.831412
H	-3.286727	-2.668881	1.146324
H	4.280891	-1.124958	0.430383
H	4.020105	-1.265283	-1.311550
H	-1.806810	-4.605197	1.486847
H	-0.788836	0.291166	2.474834
H	-1.356109	3.254096	-0.577599
H	1.185152	1.504896	3.277950
H	0.612796	4.477698	0.249977
H	1.898207	3.601110	2.174910
H	-5.443498	2.883654	-0.577849
H	-6.999486	2.411817	-1.168784

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	1.732121
F2	C23	1.351877
F3	C23	1.352731
F4	C27	1.327677
F5	C27	1.331037
F6	C27	1.330820
O7	C16	1.402841
O7	C20	1.395247
O8	C31	1.220616
N9	C13	1.416593
N9	N10	1.332517
N9	C17	1.356717
N10	C24	1.306745
N11	C24	1.345173
N11	C17	1.312103
N12	C31	1.334963
N12	H45	1.007748
N12	H44	1.007208
C13	C15	1.386442
C13	C18	1.386123
C14	C16	1.502003
C14	C19	1.391973
C14	C15	1.389274
C15	H32	1.079868
C16	H33	1.097724
C16	H34	1.099084
C17	C21	1.464484
C18	H35	1.081160
C18	C22	1.382669
C19	C22	1.384580
C20	C23	1.514608
C20	H37	1.096720
C20	H36	1.098981
C21	C26	1.393888
C21	C25	1.394323
C22	H38	1.081381
C23	C27	1.540787
C24	C31	1.487096
C25	H39	1.082276
C25	C28	1.385645
C26	H40	1.082248
C26	C29	1.385654
C28	H41	1.082007
C28	C30	1.388928
C29	C30	1.387505
C29	H42	1.082153
C30	H43	1.082176

Solvation input


CPCM Dielectric	-0.04277907Eh
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	-2061.57633053	Eh
Nuclear Repulsion	3393.35926501	Eh
Electronic Energy	-5454.93559554	Eh
One Electron Energy	-9584.60854909	Eh
Two Electron Energy	4129.67295356	Eh
Potential Energy	-4116.45500962	Eh
Kinetic Energy	2054.87867909	Eh
Virial Ratio	2.00325939
Dispersion correction	-0.025065194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.71483	23.33765	2.62282
y	2.41989	-2.00108	0.41881
z	11.26475	-10.18772	1.07703
μ [Debye]			7.28507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57633053	Eh
Final Single Point Energy	-2061.60139572
CPCM Dielectric	-0.04277907	Eh
Nuclear Repulsion	3393.35926501	Eh
Dispersion correction	-0.025065194	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License