flupoxam_CONF178_octanol

Title:	flupoxam_CONF178_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371876
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_CONF178_octanol
Cl	1.952580	-3.235097	-1.591349
F	3.827181	-1.294244	3.157031
F	5.826722	-1.015411	2.338189
F	4.887335	1.189105	3.496213
F	3.106475	1.186076	2.296718
F	5.030520	1.453006	1.361294
O	2.827964	-0.862082	0.376464
O	-4.958572	0.672825	2.993023
N	-2.684537	0.187780	-0.353911
N	-3.221185	0.144948	0.863892
N	-4.377300	1.536096	-0.445255
N	-6.108407	2.103025	1.660221
C	-1.574462	-0.636064	-0.660377
C	0.588555	-1.493973	-0.027437
C	-0.512021	-0.688073	0.228705
C	1.725806	-1.546395	0.948683
C	-3.382251	1.039731	-1.142077
C	-1.564024	-1.393947	-1.819673
C	0.600554	-2.223553	-1.214785
C	4.094857	-1.269783	0.789935
C	-3.081259	1.379407	-2.533648
C	-0.461900	-2.183221	-2.102112
C	4.520174	-0.714580	2.144517
C	-4.234924	0.965240	0.765492
C	-4.136702	1.485261	-3.437554
C	-1.778784	1.634046	-2.960785
C	4.378989	0.807822	2.326323
C	-3.889062	1.819379	-4.759566
C	-1.538342	1.971918	-4.283187
C	-2.589833	2.059177	-5.185761
C	-5.133221	1.229150	1.920853
H	-0.533573	-0.096960	1.135648
H	1.413208	-1.083586	1.888867
H	1.984641	-2.588169	1.169896
H	-2.404031	-1.388374	-2.500868
H	4.185745	-2.363071	0.846473
H	4.806679	-0.923911	0.037810
H	-0.446685	-2.775288	-3.006843
H	-5.150267	1.294628	-3.108989
H	-0.951558	1.589219	-2.264072
H	-4.713132	1.890716	-5.457355
H	-0.525682	2.172743	-4.607335
H	-2.397459	2.318730	-6.218772
H	-6.197170	2.537817	0.756009
H	-6.770534	2.355174	2.377096

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	1.730028
F2	C23	1.356995
F3	C23	1.354650
F4	C27	1.331328
F5	C27	1.327872
F6	C27	1.331178
O7	C20	1.393627
O7	C16	1.417911
O8	C31	1.220471
N9	C13	1.415947
N9	N10	1.331492
N9	C17	1.354190
N10	C24	1.307757
N11	C24	1.346126
N11	C17	1.312273
N12	H44	1.007235
N12	H45	1.007919
N12	C31	1.335131
C13	C18	1.385086
C13	C15	1.386345
C14	C19	1.393638
C14	C16	1.499633
C14	C15	1.387930
C15	H32	1.082786
C16	H34	1.096004
C16	H33	1.093552
C17	C21	1.463710
C18	H35	1.081513
C18	C22	1.384703
C19	C22	1.384841
C20	H36	1.098515
C20	H37	1.091792
C20	C23	1.524479
C21	C25	1.393632
C21	C26	1.394177
C22	H38	1.081348
C23	C27	1.539706
C24	C31	1.487093
C25	C28	1.385885
C25	H39	1.082409
C26	H40	1.082461
C26	C29	1.385899
C28	C30	1.388215
C28	H41	1.082169
C29	C30	1.388484
C29	H42	1.082073
C30	H43	1.082353

Solvation input


CPCM Dielectric	-0.04360807Eh
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	-2061.57638426	Eh
Nuclear Repulsion	3221.82507759	Eh
Electronic Energy	-5283.40146185	Eh
One Electron Energy	-9241.46141524	Eh
Two Electron Energy	3958.05995339	Eh
Potential Energy	-4116.43626639	Eh
Kinetic Energy	2054.85988213	Eh
Virial Ratio	2.00326859
Dispersion correction	-0.022714158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.40297	40.16947	-0.23350
y	5.76467	-5.59619	0.16848
z	-27.15853	23.72624	-3.43228
μ [Debye]			8.75482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57638426	Eh
Final Single Point Energy	-2061.59909842
CPCM Dielectric	-0.04360807	Eh
Nuclear Repulsion	3221.82507759	Eh
Dispersion correction	-0.022714158	Eh

Report data

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