flupoxam_CONF63_octanol

Title:	flupoxam_CONF63_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371756
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_CONF63_octanol
Cl	1.450973	-4.246086	0.056166
F	3.981706	-0.370002	-0.745405
F	3.920886	1.803143	-0.737693
F	4.632644	-0.455172	1.835394
F	4.318931	1.667720	2.069950
F	5.878766	0.935563	0.774801
O	1.846030	-0.080329	1.473941
O	-6.904311	1.550170	0.156428
N	-2.917490	-0.306774	-0.179274
N	-4.147025	-0.675792	0.168249
N	-4.124729	1.483634	-0.395839
N	-6.858952	-0.652590	0.679937
C	-1.856840	-1.242099	-0.117995
C	0.385762	-1.804500	0.555285
C	-0.669481	-0.901864	0.510533
C	1.688699	-1.458349	1.232219
C	-2.912643	1.000370	-0.532255
C	-2.038699	-2.495397	-0.678843
C	0.185786	-3.063240	-0.006409
C	2.171506	0.722181	0.373604
C	-1.753747	1.753234	-1.016829
C	-1.010283	-3.416312	-0.609173
C	3.655355	0.707327	0.012793
C	-4.839371	0.426105	0.026836
C	-0.893063	1.228508	-1.979885
C	-1.542587	3.042392	-0.532202
C	4.637474	0.713227	1.200469
C	0.173510	1.984618	-2.440646
C	-0.470070	3.790624	-0.991418
C	0.391167	3.263019	-1.943918
C	-6.301379	0.499026	0.294939
H	-0.567510	0.069609	0.976255
H	1.724837	-1.939497	2.212939
H	2.520364	-1.871732	0.656783
H	-2.968008	-2.756018	-1.166722
H	1.611318	0.460997	-0.532379
H	1.898835	1.745384	0.637687
H	-1.138469	-4.402091	-1.034609
H	-1.060899	0.240019	-2.388279
H	-2.213966	3.456276	0.209114
H	0.833829	1.573954	-3.193275
H	-0.308989	4.788405	-0.604803
H	1.226297	3.849383	-2.304648
H	-6.323410	-1.500418	0.769713
H	-7.847932	-0.694745	0.869208

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	1.733130
F2	C23	1.357206
F3	C23	1.354455
F4	C27	1.329778
F5	C27	1.329859
F6	C27	1.330952
O7	C16	1.407878
O7	C20	1.400249
O8	C31	1.219679
N9	C13	1.415474
N9	N10	1.329926
N9	C17	1.353974
N10	C24	1.309014
N11	C24	1.344520
N11	C17	1.311985
N12	H44	1.006815
N12	H45	1.007810
N12	C31	1.336163
C13	C15	1.385867
C13	C18	1.385056
C14	C16	1.508544
C14	C19	1.392809
C14	C15	1.389350
C15	H32	1.082153
C16	H33	1.092987
C16	H34	1.092556
C17	C21	1.464464
C18	C22	1.382237
C18	H35	1.081464
C19	C22	1.385123
C20	H37	1.091345
C20	H36	1.096737
C20	C23	1.527158
C21	C26	1.393334
C21	C25	1.394127
C22	H38	1.081290
C23	C27	1.541158
C24	C31	1.488175
C25	H39	1.082620
C25	C28	1.386211
C26	C29	1.386010
C26	H40	1.082404
C28	H41	1.082181
C28	C30	1.388676
C29	H42	1.082121
C29	C30	1.388291
C30	H43	1.082308

Solvation input


CPCM Dielectric	-0.04422733Eh
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	-2061.57430875	Eh
Nuclear Repulsion	3356.25869851	Eh
Electronic Energy	-5417.83300726	Eh
One Electron Energy	-9508.79484457	Eh
Two Electron Energy	4090.96183732	Eh
Potential Energy	-4116.43447432	Eh
Kinetic Energy	2054.86016557	Eh
Virial Ratio	2.00326745
Dispersion correction	-0.026037113	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.09307	36.18186	1.08879
y	5.25075	-7.36847	-2.11771
z	-7.72637	7.42119	-0.30518
μ [Debye]			6.10206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57430875	Eh
Final Single Point Energy	-2061.60034586
CPCM Dielectric	-0.04422733	Eh
Nuclear Repulsion	3356.25869851	Eh
Dispersion correction	-0.026037113	Eh

Report data

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