cyflufenamid_CONF368_octanol

Title:	cyflufenamid_CONF368_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402280
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_CONF368_octanol
F	1.339361	1.389902	1.762872
F	-0.107521	-1.986644	-1.662954
F	1.642570	-2.242932	-2.874369
F	1.494779	-3.261115	-0.991458
F	3.734589	2.218268	0.896610
O	-1.159656	-2.153475	1.996567
O	-0.541959	1.278710	-1.150461
N	0.036585	-1.833652	1.425837
N	-1.128051	0.055886	0.668582
C	-0.978642	-4.560007	1.695858
C	-1.579331	-5.872853	2.093676
C	-2.221925	-5.049613	1.020780
C	-1.067725	-3.413703	2.654927
C	-0.012239	-0.751477	0.759728
C	1.268664	-0.311001	0.152476
C	1.879680	-0.942500	-0.931119
C	1.914513	0.760602	0.737775
C	-1.319547	1.052792	-0.249136
C	-2.598701	1.836289	-0.053751
C	3.116033	-0.504699	-1.384338
C	1.223342	-2.106544	-1.613126
C	-2.436138	3.272519	-0.461698
C	3.146663	1.193035	0.284837
C	3.755800	0.563398	-0.776736
C	-3.103726	3.788464	-1.565603
C	-1.601862	4.112826	0.273550
C	-2.948589	5.121147	-1.928040
C	-1.441513	5.441257	-0.087826
C	-2.117196	5.950463	-1.190492
H	-0.062755	-4.607842	1.116973
H	-2.077057	-5.935482	3.054313
H	-1.055711	-6.775813	1.807519
H	-3.156535	-4.552802	1.253339
H	-2.143483	-5.389885	-0.003828
H	-0.217360	-3.405499	3.343564
H	-1.979701	-3.480302	3.251564
H	-1.868548	-0.114318	1.336362
H	-2.936102	1.767612	0.982939
H	-3.369769	1.352677	-0.661259
H	3.602674	-0.985329	-2.220992
H	4.719333	0.905547	-1.129879
H	-3.753617	3.145651	-2.147572
H	-1.071642	3.723937	1.135994
H	-3.478051	5.508857	-2.789094
H	-0.788890	6.081647	0.491910
H	-1.994462	6.988589	-1.471743

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	1.333282
F2	C21	1.337182
F3	C21	1.336072
F4	C21	1.339098
F5	C23	1.330799
O6	C13	1.424803
O6	N8	1.363456
O7	C18	1.211639
N8	C14	1.271687
N9	C18	1.368466
N9	H37	1.011551
N9	C14	1.380282
C10	C13	1.497251
C10	H30	1.084548
C10	C11	1.497548
C10	C12	1.497063
C11	H31	1.083733
C11	C12	1.497250
C11	H32	1.082313
C12	H33	1.083698
C12	H34	1.082479
C13	H35	1.094262
C13	H36	1.091839
C14	C15	1.484415
C15	C17	1.381314
C15	C16	1.395102
C16	C21	1.500304
C16	C20	1.387676
C17	C23	1.382152
C18	C19	1.512705
C19	H38	1.092375
C19	C22	1.501867
C19	H39	1.094300
C20	C24	1.385393
C20	H40	1.080655
C22	C26	1.393816
C22	C25	1.389417
C23	C24	1.376382
C24	H41	1.081745
C25	C27	1.389774
C25	H42	1.083630
C26	C28	1.386013
C26	H43	1.084517
C27	C29	1.386707
C27	H44	1.082619
C28	C29	1.389860
C28	H45	1.082640
C29	H46	1.082530

Solvation input


CPCM Dielectric	-0.03463390Eh
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	-1531.67174237	Eh
Nuclear Repulsion	2883.79517715	Eh
Electronic Energy	-4415.46691952	Eh
One Electron Energy	-7838.25038787	Eh
Two Electron Energy	3422.78346836	Eh
Potential Energy	-3057.46163669	Eh
Kinetic Energy	1525.78989432	Eh
Virial Ratio	2.00385495
Dispersion correction	-0.022333701	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.94660	27.12365	-0.82295
y	-1.74751	1.56307	-0.18444
z	9.88269	-8.94276	0.93993
μ [Debye]			3.20986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67174237	Eh
Final Single Point Energy	-1531.69407607
CPCM Dielectric	-0.0346339	Eh
Nuclear Repulsion	2883.79517715	Eh
Dispersion correction	-0.022333701	Eh

Report data

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