flupoxam_CONF159_octanol

Title:	flupoxam_CONF159_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371888
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_CONF159_octanol
Cl	1.877068	-1.921173	3.018486
F	4.704776	-1.661075	-1.800040
F	3.732225	0.230109	-2.284688
F	4.877097	-1.040174	0.757805
F	3.531250	0.632444	0.556668
F	5.456993	0.671112	-0.404617
O	2.500675	-2.292635	-0.143094
O	-5.718348	-1.808101	-2.187033
N	-2.736227	0.019227	-0.093955
N	-3.561323	-0.841133	-0.686755
N	-4.261665	1.255655	-1.006971
N	-6.451424	0.322079	-2.448225
C	-1.638892	-0.457080	0.662690
C	0.309213	-1.871667	0.807922
C	-0.783843	-1.390822	0.098874
C	1.244555	-2.860524	0.165306
C	-3.156505	1.289560	-0.299617
C	-1.430833	0.006386	1.951129
C	0.524816	-1.371263	2.091222
C	2.441659	-1.350834	-1.173689
C	-2.489448	2.507621	0.162387
C	-0.335587	-0.449009	2.664684
C	3.816675	-0.744850	-1.348906
C	-4.463966	-0.058136	-1.219608
C	-1.104060	2.654384	0.101643
C	-3.274176	3.557967	0.635485
C	4.431684	-0.113381	-0.080830
C	-0.514772	3.835287	0.524429
C	-2.678505	4.734777	1.060314
C	-1.298313	4.874615	1.008516
C	-5.604906	-0.607338	-1.998938
H	-0.960388	-1.747426	-0.908784
H	1.444388	-3.697357	0.835456
H	0.773066	-3.270623	-0.734989
H	-2.112280	0.711564	2.407688
H	2.147826	-1.804801	-2.130352
H	1.731327	-0.541293	-0.970487
H	-0.164504	-0.089606	3.670181
H	-0.481092	1.861767	-0.292937
H	-4.350222	3.450000	0.680920
H	0.560352	3.945110	0.469317
H	-3.294295	5.542313	1.434514
H	-0.833838	5.793718	1.341593
H	-6.299787	1.302078	-2.270700
H	-7.252529	0.057552	-2.999550

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	1.729394
F2	C23	1.353408
F3	C23	1.354018
F4	C27	1.326894
F5	C27	1.331706
F6	C27	1.330987
O7	C16	1.412603
O7	C20	1.397354
O8	C31	1.220689
N9	N10	1.331321
N9	C13	1.415459
N9	C17	1.353764
N10	C24	1.308350
N11	C17	1.312584
N11	C24	1.346175
N12	H45	1.007821
N12	C31	1.335016
N12	H44	1.007426
C13	C15	1.385955
C13	C18	1.384978
C14	C15	1.388788
C14	C16	1.505210
C14	C19	1.394184
C15	H32	1.083379
C16	H33	1.090561
C16	H34	1.095908
C17	C21	1.463586
C18	H35	1.081708
C18	C22	1.384236
C19	C22	1.385534
C20	C23	1.512808
C20	H36	1.098921
C20	H37	1.096001
C21	C25	1.394464
C21	C26	1.393860
C22	H38	1.081418
C23	C27	1.544346
C24	C31	1.486850
C25	H39	1.082601
C25	C28	1.385836
C26	H40	1.082403
C26	C29	1.385708
C28	H41	1.082123
C28	C30	1.388697
C29	C30	1.388225
C29	H42	1.082283
C30	H43	1.082325

Solvation input


CPCM Dielectric	-0.04635393Eh
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	-2061.57641245	Eh
Nuclear Repulsion	3322.53592914	Eh
Electronic Energy	-5384.11234159	Eh
One Electron Energy	-9442.24497129	Eh
Two Electron Energy	4058.13262970	Eh
Potential Energy	-4116.44613645	Eh
Kinetic Energy	2054.86972400	Eh
Virial Ratio	2.00326380
Dispersion correction	-0.023777364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.06430	40.32283	-0.74148
y	14.20713	-11.63733	2.56980
z	-0.98852	1.60959	0.62107
μ [Debye]			6.97926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57641245	Eh
Final Single Point Energy	-2061.60018981
CPCM Dielectric	-0.04635393	Eh
Nuclear Repulsion	3322.53592914	Eh
Dispersion correction	-0.023777364	Eh

Report data

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