flupoxam_CONF427_octanol

Title:	flupoxam_CONF427_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371792
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_CONF427_octanol
Cl	1.705209	-3.245074	1.556685
F	5.648628	0.340270	-0.778830
F	3.907019	1.627915	-0.533195
F	4.576728	-1.159252	1.459528
F	3.249846	0.517448	1.745951
F	5.379242	0.815189	1.753629
O	2.287472	-0.691106	-0.582200
O	-7.143348	1.241138	-0.903144
N	-3.057450	-0.206433	-0.099125
N	-4.300550	-0.657175	0.034556
N	-4.316670	1.405505	-0.822191
N	-7.055987	-0.829383	0.011323
C	-1.952207	-1.012977	0.257600
C	0.272876	-1.793739	-0.230320
C	-0.873584	-1.109742	-0.605115
C	1.481997	-1.726130	-1.109731
C	-3.072781	1.051098	-0.605352
C	-1.937039	-1.655942	1.484233
C	0.288353	-2.412125	1.017767
C	3.565916	-0.635236	-1.138792
C	-1.888129	1.872186	-0.868529
C	-0.814106	-2.374984	1.856649
C	4.369898	0.368642	-0.341838
C	-5.024853	0.337265	-0.414207
C	-0.825909	1.934280	0.033490
C	-1.825911	2.600750	-2.054549
C	4.389289	0.129323	1.185086
C	0.299632	2.683518	-0.268581
C	-0.701130	3.356896	-2.347479
C	0.366507	3.392097	-1.461129
C	-6.511673	0.295717	-0.461066
H	-0.902355	-0.630445	-1.575149
H	2.025454	-2.677419	-1.124523
H	1.186480	-1.503649	-2.141083
H	-2.781564	-1.588190	2.156751
H	4.073972	-1.606641	-1.105273
H	3.555577	-0.308877	-2.187883
H	-0.791842	-2.875835	2.814782
H	-0.871224	1.404956	0.976392
H	-2.650094	2.564227	-2.755414
H	1.122721	2.717188	0.433029
H	-0.657213	3.913242	-3.274612
H	1.248141	3.973707	-1.697739
H	-6.494117	-1.588637	0.360157
H	-8.057207	-0.944047	0.012473

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	1.729658
F2	C23	1.351635
F3	C23	1.355228
F4	C27	1.330743
F5	C27	1.327984
F6	C27	1.331788
O7	C20	1.395470
O7	C16	1.413631
O8	C31	1.219946
N9	C17	1.355686
N9	C13	1.413976
N9	N10	1.329036
N10	C24	1.309547
N11	C17	1.311443
N11	C24	1.345032
N12	H45	1.007765
N12	H44	1.006901
N12	C31	1.336143
C13	C18	1.385014
C13	C15	1.384582
C14	C19	1.392969
C14	C16	1.496632
C14	C15	1.386612
C15	H32	1.082367
C16	H33	1.095680
C16	H34	1.095680
C17	C21	1.465213
C18	C22	1.384447
C18	H35	1.081708
C19	C22	1.385828
C20	H36	1.096755
C20	H37	1.098731
C20	C23	1.513041
C21	C26	1.393313
C21	C25	1.394921
C22	H38	1.081372
C23	C27	1.545686
C24	C31	1.488138
C25	H39	1.082267
C25	C28	1.385441
C26	C29	1.386614
C26	H40	1.082508
C28	H41	1.082066
C28	C30	1.388786
C29	H42	1.082139
C29	C30	1.388058
C30	H43	1.082374

Solvation input


CPCM Dielectric	-0.04758941Eh
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	-2061.57427523	Eh
Nuclear Repulsion	3364.34771952	Eh
Electronic Energy	-5425.92199475	Eh
One Electron Energy	-9526.40295549	Eh
Two Electron Energy	4100.48096074	Eh
Potential Energy	-4116.46640979	Eh
Kinetic Energy	2054.89213456	Eh
Virial Ratio	2.00325182
Dispersion correction	-0.024807964	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.20895	34.93840	1.72945
y	3.25417	-6.00571	-2.75153
z	-14.13954	13.86195	-0.27759
μ [Debye]			8.29070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57427523	Eh
Final Single Point Energy	-2061.5990832
CPCM Dielectric	-0.04758941	Eh
Nuclear Repulsion	3364.34771952	Eh
Dispersion correction	-0.024807964	Eh

Report data

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