cyflufenamid_CONF289_water

Title:	cyflufenamid_CONF289_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402163
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_CONF289_water
F	1.522843	1.668935	1.461651
F	2.942764	-2.538582	-2.456466
F	1.761235	-3.169938	-0.784380
F	0.957970	-1.756574	-2.194110
F	4.149122	2.157080	1.426454
O	-1.404241	-1.525794	0.871028
O	0.795283	1.642475	-1.826596
N	-0.046989	-1.404022	0.810780
N	-0.575861	0.519357	-0.405594
C	-3.262349	-2.784748	1.578317
C	-3.946189	-3.312396	0.353859
C	-3.891992	-4.143534	1.596311
C	-1.771985	-2.697670	1.596173
C	0.312846	-0.385890	0.132799
C	1.773173	-0.162818	0.023012
C	2.626151	-0.973841	-0.728610
C	2.319949	0.881412	0.740556
C	-0.301114	1.492977	-1.323348
C	-1.491150	2.347911	-1.705194
C	3.991472	-0.726578	-0.734926
C	2.072394	-2.110102	-1.538853
C	-2.440304	2.640988	-0.576424
C	3.678902	1.131190	0.722732
C	4.523168	0.327882	-0.008981
C	-3.636274	1.941424	-0.440804
C	-2.113344	3.606218	0.374460
C	-4.487715	2.196912	0.627335
C	-2.964411	3.866846	1.437377
C	-4.154083	3.160179	1.567923
H	-3.779899	-2.006866	2.129265
H	-3.326040	-3.609377	-0.483291
H	-4.892815	-2.869874	0.073090
H	-3.236152	-5.005285	1.603901
H	-4.799839	-4.269889	2.170782
H	-1.329964	-3.579930	1.122455
H	-1.391653	-2.634058	2.619840
H	-1.535755	0.434078	-0.094034
H	-2.010295	1.822082	-2.512520
H	-1.097191	3.270245	-2.131809
H	4.667026	-1.344014	-1.308879
H	5.586692	0.524086	-0.017887
H	-3.903710	1.191478	-1.175984
H	-1.186303	4.159202	0.278849
H	-5.413389	1.643728	0.719961
H	-2.699951	4.622299	2.165775
H	-4.818275	3.362486	2.397977

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	1.332497
F2	C21	1.335347
F3	C21	1.337648
F4	C21	1.340255
F5	C23	1.329956
O6	C13	1.426311
O6	N8	1.364035
O7	C18	1.215605
N8	C14	1.275042
N9	C18	1.365904
N9	C14	1.378093
N9	H37	1.012788
C10	H30	1.084667
C10	C13	1.493012
C10	C12	1.497689
C10	C11	1.498448
C11	H31	1.083329
C11	H32	1.082016
C11	C12	1.495799
C12	H34	1.081743
C12	H33	1.082958
C13	H36	1.093889
C13	H35	1.094611
C14	C15	1.481340
C15	C16	1.396519
C15	C17	1.379946
C16	C20	1.387545
C16	C21	1.501409
C17	C23	1.381832
C18	C19	1.514234
C19	H38	1.094433
C19	C22	1.503632
C19	H39	1.089910
C20	C24	1.386212
C20	H40	1.080288
C22	C26	1.393826
C22	C25	1.392166
C23	C24	1.376042
C24	H41	1.081508
C25	H42	1.083712
C25	C27	1.389657
C26	C28	1.386375
C26	H43	1.083669
C27	C29	1.387047
C27	H44	1.082342
C28	C29	1.389870
C28	H45	1.082225
C29	H46	1.082159

Solvation input


CPCM Dielectric	-0.03510592Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1531.66010214	Eh
Nuclear Repulsion	2909.77764896	Eh
Electronic Energy	-4441.43775111	Eh
One Electron Energy	-7889.87902146	Eh
Two Electron Energy	3448.44127035	Eh
Potential Energy	-3057.44881837	Eh
Kinetic Energy	1525.78871623	Eh
Virial Ratio	2.00384810
Dispersion correction	-0.022839304	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.59813	42.25852	-1.33961
y	-0.42563	0.39957	-0.02606
z	9.60375	-9.02123	0.58252
μ [Debye]			3.71361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.66010214	Eh
Final Single Point Energy	-1531.68294144
CPCM Dielectric	-0.03510592	Eh
Nuclear Repulsion	2909.77764896	Eh
Dispersion correction	-0.022839304	Eh

Report data

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