flupoxam_CONF514_octanol

Title:	flupoxam_CONF514_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371766
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_CONF514_octanol
Cl	1.907993	-0.981739	2.895910
F	5.597187	-2.414640	-1.541288
F	4.293051	-0.762144	-2.122933
F	5.542259	-1.371926	1.081636
F	4.480847	0.337091	0.301061
F	6.425020	-0.164909	-0.468502
O	2.447207	-1.540500	-0.199438
O	-6.653099	-0.370734	-2.584869
N	-2.979861	0.145250	-0.197141
N	-3.656586	-0.855772	-0.753964
N	-4.684515	1.083620	-1.158293
N	-5.544137	-2.299578	-2.165184
C	-1.813738	-0.124368	0.557403
C	0.290486	-1.285267	0.745049
C	-0.864895	-0.989435	0.035896
C	1.286260	-2.248899	0.177894
C	-3.601799	1.320657	-0.457101
C	-1.630584	0.459798	1.799883
C	0.479761	-0.662056	1.976915
C	3.451789	-2.399820	-0.646441
C	-3.131391	2.644290	-0.046374
C	-0.468508	0.198842	2.505081
C	4.635719	-1.572351	-1.094996
C	-4.671709	-0.251367	-1.317535
C	-1.786944	3.001109	-0.142519
C	-4.059261	3.571912	0.422502
C	5.279129	-0.673159	-0.021511
C	-1.375810	4.264084	0.250978
C	-3.641251	4.833061	0.817347
C	-2.299553	5.179585	0.737748
C	-5.721438	-0.977809	-2.083343
H	-1.021670	-1.441941	-0.935203
H	1.528190	-3.022411	0.917822
H	0.849668	-2.760141	-0.687823
H	-2.381361	1.109152	2.229249
H	3.773751	-3.102073	0.132847
H	3.127444	-3.000526	-1.508033
H	-0.315063	0.656983	3.472500
H	-1.059000	2.304088	-0.536991
H	-5.105351	3.302231	0.490006
H	-0.331095	4.534437	0.171815
H	-4.365774	5.545195	1.189969
H	-1.974059	6.163508	1.049658
H	-4.753524	-2.759237	-1.743954
H	-6.201853	-2.865016	-2.678223

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	1.728177
F2	C23	1.353901
F3	C23	1.352964
F4	C27	1.332083
F5	C27	1.327370
F6	C27	1.330859
O7	C20	1.395503
O7	C16	1.411385
O8	C31	1.219861
N9	C13	1.414876
N9	N10	1.330434
N9	C17	1.354979
N10	C24	1.308966
N11	C24	1.344512
N11	C17	1.311538
N12	C31	1.336116
N12	H44	1.006871
N12	H45	1.007730
C13	C18	1.385118
C13	C15	1.385862
C14	C19	1.393453
C14	C15	1.387559
C14	C16	1.497270
C15	H32	1.082762
C16	H33	1.097426
C16	H34	1.096105
C17	C21	1.463552
C18	H35	1.081518
C18	C22	1.384133
C19	C22	1.385395
C20	H36	1.097319
C20	H37	1.099267
C20	C23	1.512480
C21	C25	1.394310
C21	C26	1.393295
C22	H38	1.081359
C23	C27	1.541069
C24	C31	1.488661
C25	H39	1.082289
C25	C28	1.385271
C26	H40	1.082400
C26	C29	1.386049
C28	C30	1.388664
C28	H41	1.082029
C29	C30	1.388009
C29	H42	1.082089
C30	H43	1.082284

Solvation input


CPCM Dielectric	-0.04824451Eh
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	-2061.57630508	Eh
Nuclear Repulsion	3228.73528423	Eh
Electronic Energy	-5290.31158932	Eh
One Electron Energy	-9254.99856142	Eh
Two Electron Energy	3964.68697210	Eh
Potential Energy	-4116.46599500	Eh
Kinetic Energy	2054.88968992	Eh
Virial Ratio	2.00325400
Dispersion correction	-0.022249924	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.38143	45.70909	1.32766
y	9.69701	-11.45380	-1.75679
z	0.09105	1.54519	1.63625
μ [Debye]			6.97319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57630508	Eh
Final Single Point Energy	-2061.59855501
CPCM Dielectric	-0.04824451	Eh
Nuclear Repulsion	3228.73528423	Eh
Dispersion correction	-0.022249924	Eh

Report data

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