flupoxam_CONF113_octanol

Title:	flupoxam_CONF113_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371900
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_CONF113_octanol
Cl	1.405719	-3.936539	1.174620
F	3.482019	2.106096	-0.157292
F	3.247927	0.643510	1.444305
F	5.167447	0.162450	-1.431387
F	5.116642	-0.917991	0.433434
F	5.814047	1.113933	0.388681
O	2.512266	-1.269038	-0.553077
O	-7.037870	-0.611689	-0.588213
N	-3.010521	-0.238179	-0.062687
N	-4.262757	-0.669793	-0.190678
N	-4.161410	1.538447	-0.515808
N	-6.900539	1.617268	-0.979569
C	-1.960976	-1.149254	0.206120
C	0.226589	-2.012882	-0.329514
C	-0.835014	-1.158607	-0.601329
C	1.463085	-1.976632	-1.185682
C	-2.954212	1.100691	-0.247087
C	-2.073140	-2.020122	1.276881
C	0.110815	-2.863323	0.768882
C	2.400057	0.117292	-0.697595
C	-1.756290	1.933837	-0.123697
C	-1.031713	-2.888668	1.552827
C	3.488144	0.780764	0.119105
C	-4.920739	0.427174	-0.465289
C	-1.515483	2.915226	-1.082865
C	-0.888484	1.798046	0.959477
C	4.924141	0.268968	-0.127097
C	-0.409630	3.743181	-0.966173
C	0.210077	2.635575	1.075531
C	0.453612	3.606015	0.112302
C	-6.391354	0.419047	-0.684422
H	-0.775176	-0.502931	-1.461292
H	1.835406	-2.983090	-1.376511
H	1.223143	-1.532440	-2.158372
H	-2.958708	-2.023286	1.898225
H	2.496914	0.425995	-1.745593
H	1.441839	0.509293	-0.331247
H	-1.109999	-3.571974	2.387230
H	-2.189049	3.026955	-1.922891
H	-1.076745	1.057303	1.726286
H	-0.224024	4.498733	-1.718283
H	0.872254	2.533112	1.925058
H	1.311257	4.259171	0.206016
H	-6.318956	2.437748	-1.032450
H	-7.891067	1.724032	-1.131550

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	1.730084
F2	C23	1.353860
F3	C23	1.353772
F4	C27	1.331058
F5	C27	1.326696
F6	C27	1.331137
O7	C20	1.398352
O7	C16	1.414800
O8	C31	1.220515
N9	C13	1.415577
N9	N10	1.330702
N9	C17	1.352681
N10	C24	1.308315
N11	C24	1.346871
N11	C17	1.311933
N12	H44	1.007086
N12	H45	1.007791
N12	C31	1.334959
C13	C18	1.384746
C13	C15	1.385587
C14	C19	1.393961
C14	C16	1.504414
C14	C15	1.389486
C15	H32	1.083064
C16	H33	1.089952
C16	H34	1.095904
C17	C21	1.464368
C18	H35	1.081808
C18	C22	1.383867
C19	C22	1.385851
C20	H36	1.096804
C20	H37	1.098206
C20	C23	1.513647
C21	C26	1.394558
C21	C25	1.393239
C22	H38	1.081325
C23	C27	1.544227
C24	C31	1.486874
C25	C28	1.386376
C25	H39	1.082506
C26	H40	1.082653
C26	C29	1.386275
C28	H41	1.082117
C28	C30	1.388204
C29	H42	1.081977
C29	C30	1.388839
C30	H43	1.082104

Solvation input


CPCM Dielectric	-0.04596932Eh
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	-2061.57594035	Eh
Nuclear Repulsion	3364.00615006	Eh
Electronic Energy	-5425.58209041	Eh
One Electron Energy	-9524.88629501	Eh
Two Electron Energy	4099.30420460	Eh
Potential Energy	-4116.45282172	Eh
Kinetic Energy	2054.87688136	Eh
Virial Ratio	2.00326008
Dispersion correction	-0.025811306	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.79213	36.58023	0.78810
y	11.65342	-9.63424	2.01918
z	-6.70045	5.77790	-0.92255
μ [Debye]			5.98770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57594035	Eh
Final Single Point Energy	-2061.60175166
CPCM Dielectric	-0.04596932	Eh
Nuclear Repulsion	3364.00615006	Eh
Dispersion correction	-0.025811306	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License