cyflufenamid_CONF228_water

Title:	cyflufenamid_CONF228_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402185
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_CONF228_water
F	1.724536	1.339462	1.708793
F	2.952119	-2.047026	-2.970966
F	1.749831	-2.989521	-1.465603
F	1.010521	-1.260014	-2.513494
F	4.383899	1.641766	1.807367
O	-1.357251	-1.497073	0.618890
O	0.992650	1.934653	-1.563096
N	0.006863	-1.457500	0.560671
N	-0.418170	0.656272	-0.326106
C	-3.298744	-2.653172	1.263996
C	-4.085832	-3.178825	2.424338
C	-4.107979	-1.716679	2.109910
C	-1.807802	-2.626663	1.364984
C	0.425246	-0.368981	0.043472
C	1.896011	-0.206342	-0.039859
C	2.712681	-0.901738	-0.932766
C	2.490661	0.649631	0.865224
C	-0.107749	1.747172	-1.080546
C	-1.245767	2.722812	-1.308929
C	4.090550	-0.745461	-0.880699
C	2.106668	-1.802167	-1.967968
C	-2.505254	2.462288	-0.534106
C	3.862763	0.807845	0.910774
C	4.671182	0.106487	0.045539
C	-3.474055	1.588582	-1.025359
C	-2.702133	3.050377	0.713350
C	-4.610828	1.302247	-0.281848
C	-3.841659	2.771691	1.454746
C	-4.797055	1.893409	0.960500
H	-3.687807	-2.877556	0.276505
H	-3.541025	-3.503535	3.302261
H	-4.969183	-3.764958	2.208402
H	-3.577084	-1.044592	2.773225
H	-5.008505	-1.298543	1.679202
H	-1.368795	-3.539631	0.952886
H	-1.491284	-2.536615	2.409149
H	-1.376325	0.560853	-0.013682
H	-1.445347	2.713728	-2.383964
H	-0.850588	3.714655	-1.079497
H	4.735599	-1.279756	-1.562953
H	5.744984	0.229378	0.086978
H	-3.333846	1.124834	-1.994796
H	-1.956036	3.730334	1.107088
H	-5.352128	0.618757	-0.674867
H	-3.982395	3.238966	2.420727
H	-5.683614	1.672052	1.540237

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	1.332075
F2	C21	1.334447
F3	C21	1.337727
F4	C21	1.339054
F5	C23	1.330746
O6	N8	1.365929
O6	C13	1.426754
O7	C18	1.216093
N8	C14	1.275701
N9	C18	1.362205
N9	C14	1.378072
N9	H37	1.012311
C10	C12	1.499150
C10	C13	1.494593
C10	H30	1.084830
C10	C11	1.497402
C11	C12	1.495736
C11	H32	1.081892
C11	H31	1.083051
C12	H33	1.083299
C12	H34	1.082263
C13	H35	1.093646
C13	H36	1.094794
C14	C15	1.482075
C15	C16	1.395639
C15	C17	1.380389
C16	C20	1.387680
C16	C21	1.499889
C17	C23	1.381944
C18	C19	1.516284
C19	H39	1.092043
C19	H38	1.093442
C19	C22	1.501510
C20	C24	1.385953
C20	H40	1.080292
C22	C26	1.393110
C22	C25	1.394011
C23	C24	1.376254
C24	H41	1.081605
C25	H42	1.083757
C25	C27	1.388182
C26	H43	1.083528
C26	C28	1.387751
C27	H44	1.082196
C27	C29	1.388374
C28	H45	1.082253
C28	C29	1.388683
C29	H46	1.082165

Solvation input


CPCM Dielectric	-0.03510611Eh
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	-1531.66082523	Eh
Nuclear Repulsion	2927.32992655	Eh
Electronic Energy	-4458.99075178	Eh
One Electron Energy	-7925.00015405	Eh
Two Electron Energy	3466.00940227	Eh
Potential Energy	-3057.44937044	Eh
Kinetic Energy	1525.78854521	Eh
Virial Ratio	2.00384869
Dispersion correction	-0.024320852	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.90169	44.53075	-1.37094
y	1.26223	-1.31067	-0.04844
z	13.99065	-13.20503	0.78562
μ [Debye]			4.01814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.66082523	Eh
Final Single Point Energy	-1531.68514608
CPCM Dielectric	-0.03510611	Eh
Nuclear Repulsion	2927.32992655	Eh
Dispersion correction	-0.024320852	Eh

Report data

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