flupoxam_CONF235_octanol

Title:	flupoxam_CONF235_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371845
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_CONF235_octanol
Cl	1.332009	-4.221269	-0.474094
F	3.789040	2.170701	0.858366
F	3.742634	1.483697	2.931722
F	4.950405	-0.162342	0.092197
F	4.803419	-0.932496	2.101048
F	5.991453	0.817292	1.698908
O	2.108928	0.094564	0.086671
O	-6.428802	0.142191	1.759789
N	-2.896912	-0.128919	-0.261409
N	-3.966821	-0.325130	0.506537
N	-4.113098	1.641246	-0.540811
N	-6.577076	2.117780	0.656975
C	-1.869976	-1.104333	-0.298119
C	0.470790	-1.667331	-0.237790
C	-0.542210	-0.719844	-0.178856
C	1.926364	-1.272785	-0.177698
C	-2.994485	1.059345	-0.903292
C	-2.220674	-2.435535	-0.451606
C	0.102789	-3.001650	-0.394428
C	2.273366	0.452680	1.432289
C	-2.031105	1.611689	-1.857363
C	-1.222274	-3.392159	-0.490977
C	3.646100	1.076787	1.643315
C	-4.669535	0.760323	0.311375
C	-1.465225	0.830002	-2.863400
C	-1.704459	2.963365	-1.767846
C	4.869039	0.180395	1.373986
C	-0.568385	1.393940	-3.756931
C	-0.802868	3.520236	-2.661490
C	-0.230879	2.736999	-3.654664
C	-5.979457	0.969461	0.982869
H	-0.292267	0.323298	-0.039660
H	2.452280	-1.894035	0.555727
H	2.387776	-1.477507	-1.148690
H	-3.257156	-2.731510	-0.544439
H	1.533526	1.210677	1.711122
H	2.142114	-0.390153	2.118542
H	-1.480065	-4.435942	-0.609202
H	-1.732955	-0.213733	-2.966568
H	-2.146054	3.575300	-0.991646
H	-0.136948	0.782620	-4.538748
H	-0.546101	4.568253	-2.579855
H	0.473527	3.173527	-4.350878
H	-6.159284	2.762004	0.005157
H	-7.471735	2.356550	1.054655

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	1.733436
F2	C23	1.353966
F3	C23	1.354580
F4	C27	1.329313
F5	C27	1.330959
F6	C27	1.330799
O7	C16	1.404587
O7	C20	1.402132
O8	C31	1.220611
N9	N10	1.331520
N9	C13	1.416820
N9	C17	1.354070
N10	C24	1.307709
N11	C17	1.311982
N11	C24	1.346057
N12	C31	1.334913
N12	H44	1.007195
N12	H45	1.007758
C13	C18	1.385152
C13	C15	1.387450
C14	C16	1.509296
C14	C15	1.388299
C14	C19	1.392971
C15	H32	1.081662
C16	H33	1.095651
C16	H34	1.094366
C17	C21	1.464048
C18	H35	1.081903
C18	C22	1.383287
C19	C22	1.384778
C20	H36	1.095295
C20	C23	1.522642
C20	H37	1.094777
C21	C26	1.393463
C21	C25	1.394046
C22	H38	1.081627
C23	C27	1.540012
C24	C31	1.486788
C25	H39	1.082454
C25	C28	1.385910
C26	C29	1.386208
C26	H40	1.082570
C28	H41	1.082168
C28	C30	1.388588
C29	H42	1.082097
C29	C30	1.388174
C30	H43	1.082339

Solvation input


CPCM Dielectric	-0.04473459Eh
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	-2061.57576337	Eh
Nuclear Repulsion	3278.37397947	Eh
Electronic Energy	-5339.94974283	Eh
One Electron Energy	-9353.74517066	Eh
Two Electron Energy	4013.79542782	Eh
Potential Energy	-4116.41596314	Eh
Kinetic Energy	2054.84019977	Eh
Virial Ratio	2.00327790
Dispersion correction	-0.023361360	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.92813	37.70879	0.78066
y	9.38733	-8.61122	0.77611
z	-17.76057	16.00252	-1.75805
μ [Debye]			5.27232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57576337	Eh
Final Single Point Energy	-2061.59912473
CPCM Dielectric	-0.04473459	Eh
Nuclear Repulsion	3278.37397947	Eh
Dispersion correction	-0.023361360	Eh

Report data

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