cyflufenamid_CONF89_water

Title:	cyflufenamid_CONF89_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402098
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_CONF89_water
F	1.109080	0.701125	1.921942
F	1.587984	-2.864741	-1.998028
F	1.031566	-0.963382	-2.831408
F	3.015990	-1.733699	-3.127720
F	3.722081	0.883686	2.476053
O	-1.786579	-1.669803	-0.048405
O	1.013508	1.915920	-1.403496
N	-0.427352	-1.637072	0.095504
N	-0.662127	0.563281	-0.680397
C	-2.357937	-2.497776	2.166764
C	-2.423845	-3.673411	3.093394
C	-1.172844	-2.858230	3.009109
C	-2.342246	-2.753327	0.691787
C	0.076374	-0.521916	-0.258693
C	1.546413	-0.415366	-0.088145
C	2.485471	-0.937770	-0.978208
C	1.994953	0.195816	1.063773
C	-0.171984	1.715190	-1.230031
C	-1.226518	2.712306	-1.657755
C	3.839388	-0.829464	-0.697249
C	2.032415	-1.624504	-2.233235
C	-2.397712	2.840644	-0.724019
C	3.344717	0.295938	1.344025
C	4.273962	-0.209819	0.464704
C	-3.632643	2.281171	-1.037371
C	-2.253291	3.522094	0.483298
C	-4.704291	2.397100	-0.160565
C	-3.321983	3.641235	1.357926
C	-4.551523	3.077650	1.038110
H	-2.918196	-1.619433	2.469828
H	-2.413203	-4.664162	2.656450
H	-3.040299	-3.584901	3.977219
H	-0.315651	-3.298061	2.516474
H	-0.925162	-2.208510	3.838076
H	-3.357706	-2.850005	0.304859
H	-1.805328	-3.678438	0.460151
H	-1.667272	0.474089	-0.598615
H	-1.567135	2.401745	-2.650240
H	-0.724680	3.671816	-1.782219
H	4.582922	-1.221984	-1.375153
H	5.329587	-0.123934	0.683222
H	-3.757983	1.754113	-1.975549
H	-1.297698	3.966153	0.736667
H	-5.659375	1.958922	-0.418935
H	-3.197257	4.177206	2.289776
H	-5.386243	3.172630	1.720128

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	1.332877
F2	C21	1.338293
F3	C21	1.340370
F4	C21	1.333959
F5	C23	1.330165
O6	C13	1.425017
O6	N8	1.367216
O7	C18	1.214814
N8	C14	1.273879
N9	C18	1.367199
N9	C14	1.378721
N9	H37	1.012403
C10	C12	1.497971
C10	C13	1.497034
C10	C11	1.498367
C10	H30	1.085000
C11	C12	1.495536
C11	H31	1.082876
C11	H32	1.081201
C12	H33	1.082091
C12	H34	1.081974
C13	H36	1.094425
C13	H35	1.090972
C14	C15	1.483730
C15	C17	1.379002
C15	C16	1.395331
C16	C20	1.386997
C16	C21	1.500652
C17	C23	1.382182
C18	C19	1.513020
C19	C22	1.503339
C19	H38	1.094301
C19	H39	1.089951
C20	H40	1.080032
C20	C24	1.386704
C22	C26	1.393860
C22	C25	1.391493
C23	C24	1.375679
C24	H41	1.081421
C25	C27	1.389481
C25	H42	1.083364
C26	C28	1.386099
C26	H43	1.083763
C27	H44	1.082100
C27	C29	1.386834
C28	H45	1.082204
C28	C29	1.389849
C29	H46	1.082094

Solvation input


CPCM Dielectric	-0.03496189Eh
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	-1531.65883027	Eh
Nuclear Repulsion	2928.18249221	Eh
Electronic Energy	-4459.84132248	Eh
One Electron Energy	-7926.84998038	Eh
Two Electron Energy	3467.00865790	Eh
Potential Energy	-3057.45419716	Eh
Kinetic Energy	1525.79536690	Eh
Virial Ratio	2.00384289
Dispersion correction	-0.023272925	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.40564	35.06823	-1.33741
y	2.44327	-2.34858	0.09469
z	15.83320	-15.33871	0.49449
μ [Debye]			3.63233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65883027	Eh
Final Single Point Energy	-1531.68210319
CPCM Dielectric	-0.03496189	Eh
Nuclear Repulsion	2928.18249221	Eh
Dispersion correction	-0.023272925	Eh

Report data

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