cyflufenamid_CONF319_water

Title:	cyflufenamid_CONF319_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402156
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_CONF319_water
F	1.200111	1.755137	1.279596
F	3.061453	-2.509150	-2.361613
F	1.814542	-3.187414	-0.756435
F	1.037276	-1.814514	-2.223038
F	3.802001	2.334780	1.445725
O	-1.490087	-1.694461	0.693430
O	0.641073	1.485457	-2.023921
N	-0.143878	-1.473932	0.698990
N	-0.723264	0.411787	-0.563194
C	-3.261454	-3.100828	1.357528
C	-3.642357	-3.918215	0.161052
C	-3.693143	-4.525252	1.527160
C	-1.820757	-2.768745	1.572791
C	0.184310	-0.446578	0.019283
C	1.633884	-0.145040	-0.020680
C	2.573752	-0.950807	-0.666603
C	2.082076	0.958576	0.676588
C	-0.444369	1.377885	-1.489680
C	-1.615037	2.280660	-1.810846
C	3.925924	-0.657120	-0.566478
C	2.122169	-2.117593	-1.497263
C	-2.330856	2.777573	-0.583258
C	3.428394	1.257144	0.760852
C	4.358960	0.445909	0.153061
C	-3.582224	2.281653	-0.231188
C	-1.724217	3.723349	0.241826
C	-4.215823	2.715424	0.926639
C	-2.357792	4.161747	1.394453
C	-3.605053	3.656034	1.742284
H	-3.966565	-2.341289	1.677599
H	-2.850177	-4.234615	-0.506540
H	-4.576967	-3.688369	-0.333418
H	-2.938064	-5.256213	1.789128
H	-4.661614	-4.708171	1.972933
H	-1.190249	-3.634764	1.349990
H	-1.633154	-2.469719	2.608406
H	-1.678125	0.331690	-0.237782
H	-2.302973	1.719391	-2.449299
H	-1.231592	3.110853	-2.403370
H	4.666880	-1.275182	-1.052048
H	5.412481	0.677276	0.229323
H	-4.063665	1.547478	-0.866156
H	-0.751064	4.120932	-0.022030
H	-5.187610	2.317405	1.187864
H	-1.877226	4.898366	2.024771
H	-4.097507	3.996452	2.643472

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	1.332663
F2	C21	1.335167
F3	C21	1.337153
F4	C21	1.340000
F5	C23	1.330388
O6	N8	1.364164
O6	C13	1.427132
O7	C18	1.214566
N8	C14	1.274820
N9	C18	1.367298
N9	C14	1.378318
N9	H37	1.011962
C10	C12	1.498037
C10	C11	1.498253
C10	H30	1.084678
C10	C13	1.494063
C11	C12	1.495769
C11	H32	1.082047
C11	H31	1.083207
C12	H33	1.083086
C12	H34	1.081716
C13	H36	1.094125
C13	H35	1.094152
C14	C15	1.481144
C15	C16	1.396363
C15	C17	1.380227
C16	C20	1.387316
C16	C21	1.501770
C17	C23	1.381599
C18	C19	1.512817
C19	H38	1.093573
C19	C22	1.505421
C19	H39	1.089649
C20	H40	1.080183
C20	C24	1.386337
C22	C25	1.391335
C22	C26	1.394011
C23	C24	1.376032
C24	H41	1.081320
C25	H42	1.083505
C25	C27	1.389305
C26	C28	1.386420
C26	H43	1.083845
C27	C29	1.386746
C27	H44	1.082140
C28	C29	1.390105
C28	H45	1.082059
C29	H46	1.081913

Solvation input


CPCM Dielectric	-0.03630659Eh
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	-1531.65926285	Eh
Nuclear Repulsion	2911.91854683	Eh
Electronic Energy	-4443.57780968	Eh
One Electron Energy	-7894.24993284	Eh
Two Electron Energy	3450.67212316	Eh
Potential Energy	-3057.45458005	Eh
Kinetic Energy	1525.79531721	Eh
Virial Ratio	2.00384321
Dispersion correction	-0.022862133	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.14667	39.85896	-1.28771
y	-1.31527	1.38353	0.06826
z	10.02482	-9.18954	0.83528
μ [Debye]			3.90525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65926285	Eh
Final Single Point Energy	-1531.68212498
CPCM Dielectric	-0.03630659	Eh
Nuclear Repulsion	2911.91854683	Eh
Dispersion correction	-0.022862133	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License