cyflufenamid_CONF66_octanol

Title:	cyflufenamid_CONF66_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402239
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_CONF66_octanol
F	2.673734	1.014748	2.105836
F	-0.118155	-0.446901	-1.773067
F	1.254921	-1.505546	-3.037449
F	0.437339	-2.473123	-1.305497
F	5.188395	0.676791	1.233958
O	-1.189153	-0.709387	2.109353
O	1.178081	2.421818	-0.549339
N	0.005812	-0.995925	1.504028
N	-0.211547	1.210290	0.783036
C	-2.664240	-2.473495	1.319470
C	-2.032398	-3.507583	0.440836
C	-3.096465	-3.905348	1.413361
C	-1.903765	-1.885046	2.468293
C	0.464333	0.015100	0.877532
C	1.810287	-0.146409	0.268825
C	2.051300	-0.798214	-0.940601
C	2.888461	0.350193	0.972292
C	0.107603	2.288300	0.000783
C	-1.014674	3.302751	-0.101436
C	3.351684	-0.969079	-1.393686
C	0.907523	-1.307617	-1.764384
C	-2.325001	2.650035	-0.457279
C	4.182453	0.183802	0.516594
C	4.423084	-0.483563	-0.662583
C	-2.503990	2.109012	-1.729587
C	-3.342943	2.512820	0.481230
C	-3.673212	1.438387	-2.052476
C	-4.515261	1.838876	0.159772
C	-4.681223	1.296988	-1.106123
H	-3.364387	-1.791680	0.846077
H	-1.015265	-3.805933	0.660323
H	-2.279870	-3.497781	-0.612811
H	-2.797831	-4.469357	2.289483
H	-4.075818	-4.165393	1.032858
H	-1.223077	-2.619346	2.911331
H	-2.590324	-1.554182	3.250303
H	-1.129888	1.204942	1.208660
H	-0.723813	4.039851	-0.849468
H	-1.095103	3.825650	0.856100
H	3.552955	-1.477753	-2.325420
H	5.438206	-0.614166	-1.012900
H	-1.720187	2.211364	-2.471362
H	-3.218089	2.929999	1.474009
H	-3.797099	1.021393	-3.043765
H	-5.297232	1.737298	0.901521
H	-5.592356	0.769276	-1.357409

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	1.331414
F2	C21	1.339001
F3	C21	1.334375
F4	C21	1.337929
F5	C23	1.330251
O6	C13	1.421859
O6	N8	1.369841
O7	C18	1.210944
N8	C14	1.274720
N9	C14	1.376308
N9	C18	1.369628
N9	H37	1.012193
C10	C12	1.498612
C10	C11	1.496850
C10	H30	1.085900
C10	C13	1.498128
C11	C12	1.495413
C11	H32	1.082363
C11	H31	1.082473
C12	H33	1.083918
C12	H34	1.082376
C13	H35	1.094904
C13	H36	1.091959
C14	C15	1.486002
C15	C17	1.379833
C15	C16	1.394865
C16	C20	1.387616
C16	C21	1.498778
C17	C23	1.381941
C18	C19	1.516267
C19	H39	1.093969
C19	H38	1.089710
C19	C22	1.506526
C20	H40	1.080457
C20	C24	1.384968
C22	C26	1.391342
C22	C25	1.394098
C23	C24	1.376131
C24	H41	1.081782
C25	C27	1.386029
C25	H42	1.083999
C26	H43	1.084083
C26	C28	1.389916
C27	C29	1.389843
C27	H44	1.082537
C28	H45	1.082584
C28	C29	1.386967
C29	H46	1.082492

Solvation input


CPCM Dielectric	-0.02924600Eh
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	-1531.66953622	Eh
Nuclear Repulsion	2991.64187551	Eh
Electronic Energy	-4523.31141173	Eh
One Electron Energy	-8053.64020562	Eh
Two Electron Energy	3530.32879388	Eh
Potential Energy	-3057.46721424	Eh
Kinetic Energy	1525.79767802	Eh
Virial Ratio	2.00384839
Dispersion correction	-0.025385570	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.92958	36.59091	-1.33867
y	-3.37271	3.21151	-0.16120
z	6.33821	-6.24857	0.08964
μ [Debye]			3.43478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.66953622	Eh
Final Single Point Energy	-1531.69492179
CPCM Dielectric	-0.029246	Eh
Nuclear Repulsion	2991.64187551	Eh
Dispersion correction	-0.025385570	Eh

Report data

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