cyflufenamid_CONF319_octanol

Title:	cyflufenamid_CONF319_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402292
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H17F5N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cyflufenamid_CONF319_octanol
F	1.229539	1.782542	1.244900
F	3.055671	-2.553434	-2.330599
F	1.805359	-3.205548	-0.717608
F	1.034805	-1.847428	-2.202978
F	3.835268	2.340914	1.400410
O	-1.481635	-1.692367	0.680479
O	0.639759	1.495068	-2.014731
N	-0.136745	-1.476387	0.679609
N	-0.714272	0.441048	-0.532570
C	-3.248408	-3.103759	1.347319
C	-3.646109	-3.921497	0.156556
C	-3.685513	-4.525795	1.524401
C	-1.804681	-2.775545	1.549442
C	0.191388	-0.435328	0.024955
C	1.643464	-0.144548	-0.023302
C	2.575582	-0.969986	-0.656415
C	2.102761	0.967239	0.654427
C	-0.439974	1.396324	-1.473062
C	-1.612717	2.299007	-1.796855
C	3.930712	-0.686110	-0.560883
C	2.116642	-2.146241	-1.471652
C	-2.341886	2.791522	-0.575302
C	3.451655	1.255026	0.733688
C	4.374685	0.424362	0.140095
C	-3.592143	2.286385	-0.231474
C	-1.750308	3.744151	0.253421
C	-4.237671	2.715898	0.921445
C	-2.395658	4.178244	1.401054
C	-3.640897	3.662481	1.740694
H	-3.947826	-2.340895	1.673443
H	-2.863044	-4.243077	-0.520096
H	-4.585298	-3.688576	-0.328840
H	-2.932750	-5.261923	1.779892
H	-4.650874	-4.703061	1.980788
H	-1.175515	-3.639085	1.310521
H	-1.604667	-2.489115	2.587278
H	-1.666357	0.363027	-0.198549
H	-2.293687	1.739562	-2.445187
H	-1.225532	3.131501	-2.384486
H	4.666277	-1.318239	-1.037086
H	5.430779	0.647138	0.212249
H	-4.065319	1.548339	-0.869108
H	-0.779254	4.151820	-0.003538
H	-5.208459	2.310053	1.175929
H	-1.925967	4.920865	2.033487
H	-4.142839	4.000206	2.638311

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C17	1.332627
F2	C21	1.336178
F3	C21	1.337016
F4	C21	1.339589
F5	C23	1.330725
O6	N8	1.362122
O6	C13	1.425738
O7	C18	1.212014
N8	C14	1.272811
N9	C18	1.368326
N9	C14	1.378074
N9	H37	1.011990
C10	C12	1.498201
C10	C11	1.498258
C10	H30	1.085129
C10	C13	1.494298
C11	C12	1.495904
C11	H32	1.082561
C11	H31	1.083726
C12	H33	1.083426
C12	H34	1.082421
C13	H36	1.095058
C13	H35	1.094822
C14	C15	1.481690
C15	C16	1.396791
C15	C17	1.380703
C16	C20	1.387836
C16	C21	1.502935
C17	C23	1.381528
C18	C19	1.514927
C19	H38	1.094090
C19	C22	1.505473
C19	H39	1.090077
C20	C24	1.386229
C20	H40	1.080469
C22	C25	1.391590
C22	C26	1.394363
C23	C24	1.376350
C24	H41	1.081744
C25	H42	1.084059
C25	C27	1.389392
C26	C28	1.386353
C26	H43	1.084052
C27	C29	1.386841
C27	H44	1.082544
C28	C29	1.389959
C28	H45	1.082620
C29	H46	1.082460

Solvation input


CPCM Dielectric	-0.03051001Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1531.67112487	Eh
Nuclear Repulsion	2909.60934045	Eh
Electronic Energy	-4441.28046532	Eh
One Electron Energy	-7889.47279153	Eh
Two Electron Energy	3448.19232621	Eh
Potential Energy	-3057.45582815	Eh
Kinetic Energy	1525.78470328	Eh
Virial Ratio	2.00385796
Dispersion correction	-0.022793423	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.25231	39.99851	-1.25380
y	-1.22737	1.32188	0.09451
z	10.00364	-9.19089	0.81275
μ [Debye]			3.80550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67112487	Eh
Final Single Point Energy	-1531.69391829
CPCM Dielectric	-0.03051001	Eh
Nuclear Repulsion	2909.60934045	Eh
Dispersion correction	-0.022793423	Eh

Report data

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