flupoxam_CONF53_octanol

Title:	flupoxam_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371765
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_CONF53_octanol
Cl	1.214399	-4.540911	-0.423742
F	4.139795	0.644915	2.115355
F	4.349453	-0.733964	0.448920
F	5.616891	1.557527	-0.004546
F	3.854089	2.724408	0.410961
F	3.898196	1.401259	-1.293088
O	1.805495	-0.714090	1.717574
O	-6.866156	-0.460399	0.722393
N	-2.872750	-0.318050	-0.058880
N	-4.131423	-0.672707	0.189663
N	-3.955502	1.551112	0.092925
N	-6.693975	1.794682	0.568105
C	-1.871861	-1.314619	-0.161593
C	0.300855	-2.148650	0.455360
C	-0.688551	-1.178454	0.546386
C	1.603172	-2.009198	1.204660
C	-2.771762	1.029342	-0.128039
C	-2.111948	-2.427249	-0.950287
C	0.037503	-3.271458	-0.324425
C	2.221506	0.255023	0.791935
C	-1.557380	1.790469	-0.428651
C	-1.149910	-3.418641	-1.021228
C	3.733905	0.406886	0.847236
C	-4.747096	0.477775	0.276130
C	-1.269473	2.924206	0.328606
C	-0.716270	1.431206	-1.480592
C	4.288261	1.545558	-0.027568
C	-0.144515	3.682815	0.043708
C	0.402756	2.198384	-1.765685
C	0.694062	3.321329	-1.002160
C	-6.207541	0.552112	0.545970
H	-0.539807	-0.318676	1.186153
H	1.603633	-2.682041	2.066774
H	2.429750	-2.326243	0.562722
H	-3.035344	-2.529233	-1.503850
H	1.913929	0.023867	-0.232844
H	1.757737	1.205829	1.065422
H	-1.325099	-4.298024	-1.625679
H	-1.921714	3.208824	1.144362
H	-0.942003	0.568484	-2.094626
H	0.075881	4.557791	0.641386
H	1.044003	1.921442	-2.592166
H	1.566073	3.920848	-1.228660
H	-6.104508	2.595100	0.405754
H	-7.674678	1.953892	0.737507

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	1.733914
F2	C23	1.352601
F3	C23	1.356132
F4	C27	1.328883
F5	C27	1.330601
F6	C27	1.332109
O7	C20	1.403229
O7	C16	1.407594
O8	C31	1.220687
N9	N10	1.331095
N9	C13	1.416149
N9	C17	1.352940
N10	C24	1.307723
N11	C17	1.312368
N11	C24	1.346194
N12	C31	1.334574
N12	H44	1.007223
N12	H45	1.007881
C13	C18	1.384784
C13	C15	1.385640
C14	C19	1.392163
C14	C16	1.508949
C14	C15	1.388701
C15	H32	1.081963
C16	H34	1.093542
C16	H33	1.093599
C17	C21	1.464379
C18	H35	1.081431
C18	C22	1.383260
C19	C22	1.384611
C20	C23	1.521010
C20	H36	1.094627
C20	H37	1.092661
C21	C25	1.393445
C21	C26	1.393957
C22	H38	1.081373
C23	C27	1.539210
C24	C31	1.487024
C25	C28	1.386429
C25	H39	1.082536
C26	H40	1.082720
C26	C29	1.386384
C28	H41	1.082301
C28	C30	1.388425
C29	H42	1.082112
C29	C30	1.388825
C30	H43	1.082187

Solvation input


CPCM Dielectric	-0.04339440Eh
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	-2061.57667953	Eh
Nuclear Repulsion	3364.12889480	Eh
Electronic Energy	-5425.70557433	Eh
One Electron Energy	-9524.40926230	Eh
Two Electron Energy	4098.70368797	Eh
Potential Energy	-4116.43433112	Eh
Kinetic Energy	2054.85765159	Eh
Virial Ratio	2.00326983
Dispersion correction	-0.026410822	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.50598	33.79431	1.28833
y	8.01469	-6.15721	1.85748
z	-2.92419	1.73082	-1.19337
μ [Debye]			6.49736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57667953	Eh
Final Single Point Energy	-2061.60309035
CPCM Dielectric	-0.0433944	Eh
Nuclear Repulsion	3364.1288948	Eh
Dispersion correction	-0.026410822	Eh

Report data

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