cyflufenamid_CONF228_octanol

Title:	cyflufenamid_CONF228_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402318
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_CONF228_octanol
F	1.891079	1.055027	2.048956
F	2.796182	-1.809195	-3.068909
F	1.526824	-2.715905	-1.594153
F	0.933346	-0.879845	-2.540208
F	4.559370	1.272263	2.047983
O	-1.320932	-1.465339	0.775107
O	1.046940	2.090691	-1.264030
N	0.041943	-1.405300	0.726582
N	-0.405595	0.646950	-0.280312
C	-3.238020	-2.721861	1.297547
C	-4.047489	-3.301241	2.416468
C	-4.113599	-1.834889	2.129678
C	-1.753573	-2.640844	1.453486
C	0.449701	-0.333091	0.173784
C	1.924554	-0.188996	0.064123
C	2.676838	-0.764436	-0.962568
C	2.586912	0.495991	1.060788
C	-0.089590	1.769217	-0.991595
C	-1.286956	2.571399	-1.467050
C	4.056976	-0.636187	-0.970453
C	1.986447	-1.542122	-2.043443
C	-2.539117	2.416597	-0.650339
C	3.965746	0.613589	1.055850
C	4.706903	0.053803	0.041581
C	-3.544748	1.534435	-1.038626
C	-2.691552	3.127483	0.538803
C	-4.677770	1.362109	-0.253459
C	-3.824009	2.960609	1.321304
C	-4.819630	2.074877	0.928242
H	-3.581369	-2.938173	0.291137
H	-3.523855	-3.623628	3.308456
H	-4.899627	-3.915852	2.156616
H	-3.635574	-1.155425	2.825148
H	-5.013438	-1.443152	1.672833
H	-1.264375	-3.517960	1.019300
H	-1.473593	-2.585855	2.511120
H	-1.385643	0.470797	-0.099816
H	-1.468953	2.259072	-2.500500
H	-0.974528	3.615443	-1.510820
H	4.652191	-1.071986	-1.759737
H	5.784304	0.151165	0.041258
H	-3.440959	0.975262	-1.961375
H	-1.916160	3.816349	0.853577
H	-5.450662	0.673061	-0.569258
H	-3.929736	3.522237	2.240746
H	-5.703057	1.944555	1.540092

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	1.331608
F2	C21	1.333634
F3	C21	1.338238
F4	C21	1.339555
F5	C23	1.330627
O6	N8	1.365060
O6	C13	1.424496
O7	C18	1.212133
N8	C14	1.273375
N9	C18	1.365747
N9	C14	1.377757
N9	H37	1.011980
C10	C12	1.498599
C10	C13	1.494812
C10	H30	1.085145
C10	C11	1.497633
C11	C12	1.495596
C11	H32	1.082316
C11	H31	1.083406
C12	H33	1.083447
C12	H34	1.082532
C13	H36	1.095446
C13	H35	1.094150
C14	C15	1.485927
C15	C16	1.396838
C15	C17	1.378864
C16	C20	1.386106
C16	C21	1.499909
C17	C23	1.383849
C18	C19	1.517642
C19	H39	1.090667
C19	C22	1.502960
C19	H38	1.094847
C20	C24	1.386616
C20	H40	1.080357
C22	C26	1.393791
C22	C25	1.392936
C23	C24	1.375287
C24	H41	1.081791
C25	H42	1.083934
C25	C27	1.389216
C26	H43	1.083906
C26	C28	1.386583
C27	H44	1.082533
C27	C29	1.387292
C28	H45	1.082579
C28	C29	1.389345
C29	H46	1.082491

Solvation input


CPCM Dielectric	-0.02924452Eh
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	-1531.67185034	Eh
Nuclear Repulsion	2922.05799048	Eh
Electronic Energy	-4453.72984081	Eh
One Electron Energy	-7914.24641757	Eh
Two Electron Energy	3460.51657675	Eh
Potential Energy	-3057.45875288	Eh
Kinetic Energy	1525.78690254	Eh
Virial Ratio	2.00385699
Dispersion correction	-0.023978884	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.88620	44.52456	-1.36165
y	0.25342	-0.48006	-0.22665
z	12.34197	-12.15256	0.18941
μ [Debye]			3.54152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67185034	Eh
Final Single Point Energy	-1531.69582922
CPCM Dielectric	-0.02924452	Eh
Nuclear Repulsion	2922.05799048	Eh
Dispersion correction	-0.023978884	Eh

Report data

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