cyflufenamid_CONF457_octanol

Title:	cyflufenamid_CONF457_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402253
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_CONF457_octanol
F	1.253304	1.026216	2.036147
F	1.918914	-3.059337	-1.419621
F	0.502288	-1.617923	-2.164945
F	2.460363	-1.753766	-3.031363
F	3.726710	2.008796	1.737772
O	-1.073928	-2.613028	1.138830
O	-0.175164	1.538429	-0.924020
N	0.177446	-2.133701	0.887276
N	-0.974498	-0.170985	0.339359
C	-2.383534	-4.461368	1.791973
C	-2.715295	-5.405433	2.906338
C	-3.281373	-4.021240	2.907741
C	-0.994745	-3.918230	1.707246
C	0.167096	-0.934006	0.462607
C	1.502658	-0.359874	0.164780
C	2.305203	-0.790999	-0.892773
C	2.007481	0.593408	1.027039
C	-1.094761	1.013832	-0.336992
C	-2.495579	1.585681	-0.302704
C	3.586105	-0.278579	-1.046762
C	1.795288	-1.807086	-1.873962
C	-2.524768	3.046388	-0.640249
C	3.281958	1.103544	0.868958
C	4.080219	0.668733	-0.164708
C	-2.085130	3.986239	0.289459
C	-2.978199	3.488336	-1.877707
C	-2.102736	5.339545	-0.011231
C	-2.998815	4.843807	-2.181871
C	-2.561097	5.772807	-1.249281
H	-2.856572	-4.661767	0.836137
H	-1.938203	-5.639316	3.624128
H	-3.376600	-6.232763	2.684418
H	-2.888165	-3.311882	3.626206
H	-4.334620	-3.897084	2.690850
H	-0.363724	-4.553103	1.077819
H	-0.536123	-3.866212	2.700855
H	-1.812222	-0.555225	0.756860
H	-2.944288	1.405578	0.677843
H	-3.094431	1.014113	-1.019149
H	4.221054	-0.604229	-1.858127
H	5.078420	1.068453	-0.283559
H	-1.730017	3.656756	1.259382
H	-3.321949	2.768315	-2.611099
H	-1.760248	6.058360	0.722303
H	-3.358507	5.172652	-3.148609
H	-2.578198	6.829591	-1.483425

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	1.332068
F2	C21	1.337850
F3	C21	1.338769
F4	C21	1.335943
F5	C23	1.331211
O6	C13	1.425805
O6	N8	1.363441
O7	C18	1.210563
N8	C14	1.272682
N9	C18	1.369564
N9	C14	1.378633
N9	H37	1.011795
C10	H30	1.085148
C10	C11	1.497709
C10	C12	1.498254
C10	C13	1.493624
C11	H32	1.082150
C11	H31	1.083419
C11	C12	1.495472
C12	H33	1.083510
C12	H34	1.082490
C13	H36	1.095582
C13	H35	1.094271
C14	C15	1.483932
C15	C17	1.380972
C15	C16	1.395839
C16	C21	1.501725
C16	C20	1.388163
C17	C23	1.381854
C18	C19	1.513433
C19	C22	1.499484
C19	H38	1.093275
C19	H39	1.094809
C20	H40	1.080519
C20	C24	1.385485
C22	C25	1.393183
C22	C26	1.390043
C23	C24	1.376498
C24	H41	1.081807
C25	H42	1.084166
C25	C27	1.386420
C26	C28	1.389332
C26	H43	1.083724
C27	C29	1.389453
C27	H44	1.082620
C28	C29	1.387214
C28	H45	1.082636
C29	H46	1.082547

Solvation input


CPCM Dielectric	-0.03461647Eh
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	-1531.67290462	Eh
Nuclear Repulsion	2843.85407223	Eh
Electronic Energy	-4375.52697686	Eh
One Electron Energy	-7758.21107753	Eh
Two Electron Energy	3382.68410067	Eh
Potential Energy	-3057.45852812	Eh
Kinetic Energy	1525.78562350	Eh
Virial Ratio	2.00385852
Dispersion correction	-0.021245780	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.44501	34.37074	-1.07427
y	-1.74244	1.20522	-0.53722
z	12.38461	-11.64176	0.74285
μ [Debye]			3.58968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67290462	Eh
Final Single Point Energy	-1531.6941504
CPCM Dielectric	-0.03461647	Eh
Nuclear Repulsion	2843.85407223	Eh
Dispersion correction	-0.021245780	Eh

Report data

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