flupoxam_CONF489_octanol

Title:	flupoxam_CONF489_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371775
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_CONF489_octanol
Cl	0.921990	-4.949101	-0.362017
F	3.494454	1.326184	-0.671836
F	2.345582	1.772287	1.119583
F	4.575923	1.649437	2.635208
F	4.812616	2.966506	0.949480
F	5.757859	1.028337	0.942504
O	1.983792	-0.740576	0.414890
O	-6.489245	1.927601	0.646525
N	-2.868242	-0.440134	-0.219123
N	-4.101008	-0.656311	0.233154
N	-3.825858	1.508763	-0.230084
N	-6.727442	-0.297229	0.999406
C	-1.944556	-1.511667	-0.269369
C	0.290419	-2.348643	0.061584
C	-0.629940	-1.309925	0.118946
C	1.725305	-2.120129	0.445209
C	-2.712597	0.875256	-0.511233
C	-2.381119	-2.758222	-0.688773
C	-0.167121	-3.601872	-0.336050
C	3.242027	-0.400692	0.915559
C	-1.510694	1.497323	-1.070450
C	-1.485609	-3.811904	-0.705932
C	3.413215	1.083403	0.657494
C	-4.640557	0.535509	0.213020
C	-0.811200	0.912930	-2.125162
C	-1.077492	2.712662	-0.544905
C	4.665593	1.696204	1.309160
C	0.323667	1.528127	-2.627899
C	0.058519	3.323763	-1.052546
C	0.764284	2.730161	-2.089832
C	-6.042464	0.792643	0.640501
H	-0.313869	-0.340726	0.476462
H	1.911809	-2.533652	1.446192
H	2.392839	-2.648934	-0.246267
H	-3.406103	-2.915780	-0.995007
H	3.320635	-0.610479	1.989910
H	4.047924	-0.948858	0.413041
H	-1.816290	-4.792875	-1.018543
H	-1.153922	-0.014696	-2.565111
H	-1.621747	3.173433	0.269471
H	0.862164	1.069251	-3.446657
H	0.394347	4.262955	-0.632913
H	1.651474	3.207897	-2.484571
H	-6.313462	-1.214979	0.985543
H	-7.681847	-0.212627	1.311721

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	1.732589
F2	C23	1.353758
F3	C23	1.352009
F4	C27	1.329899
F5	C27	1.328402
F6	C27	1.331739
O7	C20	1.396190
O7	C16	1.403888
O8	C31	1.219746
N9	N10	1.330789
N9	C13	1.415593
N9	C17	1.356394
N10	C24	1.308416
N11	C24	1.344358
N11	C17	1.311383
N12	H45	1.007763
N12	H44	1.006895
N12	C31	1.336349
C13	C18	1.385780
C13	C15	1.385534
C14	C19	1.392135
C14	C16	1.502759
C14	C15	1.388987
C15	H32	1.080308
C16	H33	1.098978
C16	H34	1.096985
C17	C21	1.464330
C18	H35	1.081294
C18	C22	1.382924
C19	C22	1.385401
C20	C23	1.516061
C20	H36	1.097461
C20	H37	1.096577
C21	C26	1.393166
C21	C25	1.393996
C22	H38	1.081379
C23	C27	1.539040
C24	C31	1.488019
C25	H39	1.082360
C25	C28	1.385328
C26	H40	1.082466
C26	C29	1.386241
C28	C30	1.388721
C28	H41	1.082086
C29	H42	1.082106
C29	C30	1.387959
C30	H43	1.082200

Solvation input


CPCM Dielectric	-0.04702823Eh
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	-2061.57576309	Eh
Nuclear Repulsion	3325.65357865	Eh
Electronic Energy	-5387.22934174	Eh
One Electron Energy	-9449.10338434	Eh
Two Electron Energy	4061.87404260	Eh
Potential Energy	-4116.44742749	Eh
Kinetic Energy	2054.87166440	Eh
Virial Ratio	2.00326254
Dispersion correction	-0.024098931	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.07702	30.24616	2.16914
y	-5.75182	2.21876	-3.53306
z	-8.52709	8.67062	0.14353
μ [Debye]			10.54410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57576309	Eh
Final Single Point Energy	-2061.59986202
CPCM Dielectric	-0.04702823	Eh
Nuclear Repulsion	3325.65357865	Eh
Dispersion correction	-0.024098931	Eh

Report data

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