cyflufenamid_CONF106_octanol

Title:	cyflufenamid_CONF106_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402355
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_CONF106_octanol
F	0.737672	-0.327529	-2.293975
F	3.905623	0.005709	2.686099
F	1.832331	0.547222	2.542353
F	2.401252	-1.526255	2.630780
F	3.146313	-0.457832	-3.453972
O	-1.358359	-1.388544	1.355902
O	1.092003	2.350290	-0.176887
N	-0.093341	-1.468749	0.837192
N	-0.461932	0.789164	0.373121
C	-2.413741	-3.017279	-0.096195
C	-3.695949	-3.764696	-0.298502
C	-3.598300	-2.325010	-0.695981
C	-1.995549	-2.659943	1.297197
C	0.317394	-0.344545	0.402249
C	1.692338	-0.340351	-0.156513
C	2.846456	-0.374493	0.626155
C	1.827354	-0.366608	-1.528924
C	-0.058413	2.059669	0.069897
C	-1.165655	3.094338	0.110834
C	4.094300	-0.446059	0.024808
C	2.745710	-0.337937	2.121757
C	-2.524994	2.579548	-0.272642
C	3.072340	-0.432726	-2.125903
C	4.211769	-0.476573	-1.355381
C	-2.821650	2.322074	-1.610373
C	-3.490191	2.309778	0.693325
C	-4.055887	1.805863	-1.973039
C	-4.727403	1.790501	0.332190
C	-5.012143	1.535858	-1.001178
H	-1.601572	-3.262439	-0.772891
H	-4.283684	-4.013433	0.577176
H	-3.727090	-4.513866	-1.079123
H	-4.118858	-1.592470	-0.089908
H	-3.566520	-2.084082	-1.750820
H	-1.334525	-3.420783	1.723525
H	-2.865554	-2.566215	1.950344
H	-1.438127	0.645576	0.600911
H	-0.858860	3.915204	-0.538285
H	-1.183942	3.492365	1.130262
H	4.996581	-0.475640	0.618092
H	5.183647	-0.530801	-1.827208
H	-2.079107	2.527231	-2.372995
H	-3.272526	2.505406	1.736949
H	-4.273052	1.612311	-3.015802
H	-5.467907	1.586351	1.094922
H	-5.975188	1.130666	-1.284279

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	1.332005
F2	C21	1.334905
F3	C21	1.339652
F4	C21	1.337855
F5	C23	1.330364
O6	C13	1.423346
O6	N8	1.369585
O7	C18	1.211949
N8	C14	1.273465
N9	C18	1.367097
N9	C14	1.376043
N9	H37	1.012651
C10	C13	1.498037
C10	C12	1.497384
C10	H30	1.085191
C10	C11	1.497871
C11	C12	1.496737
C11	H32	1.082402
C11	H31	1.083566
C12	H34	1.082470
C12	H33	1.083937
C13	H35	1.094343
C13	H36	1.091922
C14	C15	1.484151
C15	C17	1.379286
C15	C16	1.394892
C16	C20	1.387031
C16	C21	1.499437
C17	C23	1.382297
C18	C19	1.515982
C19	H38	1.090550
C19	H39	1.094529
C19	C22	1.503285
C20	H40	1.080265
C20	C24	1.385515
C22	C26	1.391932
C22	C25	1.394210
C23	C24	1.376200
C24	H41	1.081715
C25	C27	1.386125
C25	H42	1.083998
C26	H43	1.083882
C26	C28	1.389518
C27	C29	1.389907
C27	H44	1.082579
C28	C29	1.387008
C28	H45	1.082489
C29	H46	1.082489

Solvation input


CPCM Dielectric	-0.02955373Eh
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	-1531.67143658	Eh
Nuclear Repulsion	2947.97076937	Eh
Electronic Energy	-4479.64220595	Eh
One Electron Energy	-7966.10808491	Eh
Two Electron Energy	3486.46587896	Eh
Potential Energy	-3057.47168996	Eh
Kinetic Energy	1525.80025338	Eh
Virial Ratio	2.00384794
Dispersion correction	-0.024584354	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.87939	43.46319	-1.41620
y	-3.05800	2.86762	-0.19038
z	-5.22846	4.97394	-0.25453
μ [Debye]			3.68925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67143658	Eh
Final Single Point Energy	-1531.69602094
CPCM Dielectric	-0.02955373	Eh
Nuclear Repulsion	2947.97076937	Eh
Dispersion correction	-0.024584354	Eh

Report data

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