flupoxam_CONF73_octanol

Title:	flupoxam_CONF73_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371751
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_CONF73_octanol
Cl	1.838666	-4.105229	-1.382022
F	4.453959	-0.224013	2.722151
F	4.701226	0.561022	0.700407
F	2.067815	1.526942	0.860200
F	3.523524	2.332041	2.232367
F	2.040517	0.944479	2.935891
O	2.201607	-1.630312	1.899844
O	-4.988318	0.436633	2.769981
N	-2.238963	-0.010843	-0.202969
N	-3.016789	-0.136522	0.869604
N	-3.589117	1.679591	-0.297585
N	-5.624164	2.224713	1.530391
C	-1.260256	-0.994504	-0.485174
C	0.561981	-2.374485	0.288800
C	-0.398747	-1.393329	0.519185
C	1.476305	-2.745794	1.429223
C	-2.579528	1.097978	-0.900636
C	-1.186771	-1.560640	-1.749828
C	0.643662	-2.911791	-0.991907
C	3.149095	-1.154736	0.987478
C	-1.912275	1.589241	-2.106793
C	-0.223376	-2.517287	-2.002412
C	3.793088	0.078692	1.581605
C	-3.814233	0.895898	0.774251
C	-0.521699	1.619491	-2.203941
C	-2.689046	2.071722	-3.157987
C	2.833058	1.239156	1.914400
C	0.080730	2.114465	-3.349419
C	-2.080333	2.560617	-4.303002
C	-0.695775	2.579651	-4.402253
C	-4.866118	1.157556	1.792621
H	-0.474734	-0.942606	1.501370
H	0.879662	-3.092089	2.274315
H	2.152392	-3.560352	1.155375
H	-1.875182	-1.272440	-2.532486
H	3.941457	-1.891411	0.796421
H	2.709706	-0.891725	0.018103
H	-0.153043	-2.960932	-2.985879
H	0.095643	1.281353	-1.381404
H	-3.768794	2.054854	-3.083765
H	1.160351	2.142877	-3.415918
H	-2.689217	2.926251	-5.119455
H	-0.221881	2.962650	-5.296761
H	-5.472396	2.791288	0.711819
H	-6.359685	2.489990	2.166143

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	1.733355
F2	C23	1.352489
F3	C23	1.354203
F4	C27	1.334075
F5	C27	1.331257
F6	C27	1.326047
O7	C20	1.398684
O7	C16	1.411328
O8	C31	1.220613
N9	C17	1.353591
N9	C13	1.416014
N9	N10	1.330872
N10	C24	1.308014
N11	C17	1.311951
N11	C24	1.346731
N12	H44	1.007026
N12	H45	1.007742
N12	C31	1.334999
C13	C15	1.382026
C13	C18	1.387537
C14	C19	1.391251
C14	C16	1.508119
C14	C15	1.392387
C15	H32	1.083334
C16	H34	1.093431
C16	H33	1.090910
C17	C21	1.463346
C18	C22	1.380979
C18	H35	1.081445
C19	C22	1.388708
C20	H36	1.098649
C20	H37	1.096324
C20	C23	1.512963
C21	C25	1.394294
C21	C26	1.393259
C22	H38	1.081191
C23	C27	1.542429
C24	C31	1.487281
C25	H39	1.082597
C25	C28	1.385655
C26	C29	1.385860
C26	H40	1.082427
C28	H41	1.082040
C28	C30	1.388459
C29	C30	1.388241
C29	H42	1.082138
C30	H43	1.082316

Solvation input


CPCM Dielectric	-0.04433218Eh
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	-2061.57576308	Eh
Nuclear Repulsion	3354.44170827	Eh
Electronic Energy	-5416.01747135	Eh
One Electron Energy	-9506.13622344	Eh
Two Electron Energy	4090.11875210	Eh
Potential Energy	-4116.44708201	Eh
Kinetic Energy	2054.87131893	Eh
Virial Ratio	2.00326271
Dispersion correction	-0.024111710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.75665	28.17186	0.41521
y	2.60046	-2.35034	0.25011
z	-21.38790	17.83581	-3.55209
μ [Debye]			9.11238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57576308	Eh
Final Single Point Energy	-2061.59987479
CPCM Dielectric	-0.04433218	Eh
Nuclear Repulsion	3354.44170827	Eh
Dispersion correction	-0.024111710	Eh

Report data

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