cyflufenamid_CONF53_octanol

Title:	cyflufenamid_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402244
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_CONF53_octanol
F	2.517338	1.115039	2.078413
F	-0.055879	-0.721015	-1.795517
F	1.441336	-1.689486	-2.990054
F	0.636113	-2.687860	-1.268506
F	5.086855	0.801879	1.360786
O	-1.339004	-0.686486	1.891027
O	1.221737	2.315956	-0.745910
N	-0.085212	-0.965381	1.419520
N	-0.281652	1.185120	0.531029
C	-2.543957	-2.698161	1.234539
C	-1.713880	-3.786173	0.628078
C	-2.860701	-4.134951	1.522141
C	-1.998997	-1.859567	2.349781
C	0.401613	0.012307	0.764372
C	1.788502	-0.167959	0.263849
C	2.110935	-0.892313	-0.883573
C	2.813006	0.392325	0.999168
C	0.115706	2.230357	-0.257870
C	-0.937279	3.305242	-0.439962
C	3.439656	-1.061504	-1.248240
C	1.033028	-1.497089	-1.733342
C	-2.344863	2.783747	-0.528102
C	4.134086	0.233346	0.626638
C	4.455853	-0.500962	-0.492660
C	-3.264159	3.015328	0.490013
C	-2.734925	2.018764	-1.627229
C	-4.549865	2.492636	0.414751
C	-4.016035	1.495865	-1.703610
C	-4.927396	1.730490	-0.680454
H	-3.229054	-2.179548	0.570938
H	-0.711983	-3.933314	1.011360
H	-1.820319	-3.972092	-0.432723
H	-2.636466	-4.515878	2.511736
H	-3.753607	-4.555849	1.078320
H	-1.327380	-2.442175	2.989094
H	-2.809736	-1.481906	2.975917
H	-1.227942	1.208309	0.889495
H	-0.669131	3.863602	-1.337726
H	-0.840187	3.998550	0.401173
H	3.707414	-1.626707	-2.129467
H	5.491943	-0.627222	-0.777146
H	-2.972678	3.606456	1.350331
H	-2.028939	1.830287	-2.428226
H	-5.254483	2.681429	1.214540
H	-4.304769	0.902177	-2.561636
H	-5.927597	1.320782	-0.739588

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	1.332105
F2	C21	1.338609
F3	C21	1.335312
F4	C21	1.338488
F5	C23	1.330403
O6	C13	1.422028
O6	N8	1.368245
O7	C18	1.211947
N8	C14	1.273613
N9	C18	1.368494
N9	C14	1.377240
N9	H37	1.012176
C10	C12	1.499135
C10	C11	1.496861
C10	H30	1.085672
C10	C13	1.497994
C11	C12	1.495391
C11	H32	1.082217
C11	H31	1.082753
C12	H33	1.083829
C12	H34	1.082318
C13	H35	1.095090
C13	H36	1.091775
C14	C15	1.485423
C15	C17	1.379935
C15	C16	1.394715
C16	C20	1.388203
C16	C21	1.499915
C17	C23	1.381776
C18	C19	1.515689
C19	H39	1.094354
C19	H38	1.090711
C19	C22	1.503668
C20	C24	1.384834
C20	H40	1.080606
C22	C25	1.391148
C22	C26	1.394786
C23	C24	1.376797
C24	H41	1.081830
C25	H42	1.083762
C25	C27	1.389932
C26	C28	1.385821
C26	H43	1.084221
C27	H44	1.082493
C27	C29	1.386676
C28	H45	1.082609
C28	C29	1.390135
C29	H46	1.082478

Solvation input


CPCM Dielectric	-0.02873027Eh
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	-1531.67061511	Eh
Nuclear Repulsion	2969.44034616	Eh
Electronic Energy	-4501.11096126	Eh
One Electron Energy	-8009.18470352	Eh
Two Electron Energy	3508.07374226	Eh
Potential Energy	-3057.46157493	Eh
Kinetic Energy	1525.79095982	Eh
Virial Ratio	2.00385351
Dispersion correction	-0.024668208	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.52763	36.19122	-1.33640
y	-2.58695	2.50997	-0.07699
z	6.83691	-6.74189	0.09502
μ [Debye]			3.41106

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67061511	Eh
Final Single Point Energy	-1531.69528331
CPCM Dielectric	-0.02873027	Eh
Nuclear Repulsion	2969.44034616	Eh
Dispersion correction	-0.024668208	Eh

Report data

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