cyflufenamid_CONF227_water

Title:	cyflufenamid_CONF227_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402186
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_CONF227_water
F	2.627949	0.563921	2.266888
F	0.022029	-0.224000	-1.965809
F	1.522042	-0.834663	-3.373092
F	0.814178	-2.223198	-1.896390
F	5.151159	0.768773	1.413164
O	-1.042963	-1.444955	1.720003
O	1.021409	2.436236	-0.069662
N	0.202798	-1.453133	1.155008
N	-0.262689	0.817257	0.885674
C	-2.811716	-2.647112	2.692956
C	-4.027608	-2.359998	1.864938
C	-3.831219	-3.719168	2.459121
C	-1.483711	-2.767103	2.016884
C	0.544177	-0.290396	0.756089
C	1.902100	-0.174143	0.169742
C	2.217522	-0.486196	-1.153114
C	2.915148	0.242346	1.007094
C	-0.041341	2.074973	0.391318
C	-1.266265	2.960216	0.463529
C	3.529399	-0.389449	-1.595230
C	1.145775	-0.941740	-2.098017
C	-2.374070	2.382808	-0.380377
C	4.218484	0.348594	0.562500
C	4.535414	0.028976	-0.738039
C	-2.281960	2.428363	-1.769909
C	-3.463997	1.745006	0.203402
C	-3.264378	1.850222	-2.559763
C	-4.447330	1.162675	-0.586398
C	-4.349167	1.213208	-1.969543
H	-2.785065	-2.213865	3.687159
H	-3.898302	-2.246930	0.795259
H	-4.789232	-1.720165	2.291426
H	-3.566123	-4.532020	1.794261
H	-4.455820	-4.012433	3.292459
H	-1.572059	-3.348440	1.093263
H	-0.755614	-3.264608	2.664203
H	-1.181932	0.632100	1.266922
H	-0.986691	3.954818	0.118813
H	-1.586675	3.044528	1.504864
H	3.791115	-0.633059	-2.614601
H	5.557393	0.108750	-1.082869
H	-1.435759	2.920091	-2.235254
H	-3.545560	1.702193	1.283399
H	-3.181659	1.894440	-3.637920
H	-5.289916	0.669889	-0.118762
H	-5.114726	0.760718	-2.586146

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	1.331531
F2	C21	1.339938
F3	C21	1.333739
F4	C21	1.338934
F5	C23	1.330437
O6	N8	1.367921
O6	C13	1.424946
O7	C18	1.213446
N8	C14	1.275787
N9	H37	1.012245
N9	C18	1.369391
N9	C14	1.376488
C10	C13	1.495015
C10	C12	1.497788
C10	H30	1.084828
C10	C11	1.498813
C11	H31	1.083382
C11	C12	1.496317
C11	H32	1.082289
C12	H34	1.081935
C12	H33	1.083071
C13	H35	1.094913
C13	H36	1.093919
C14	C15	1.483669
C15	C17	1.378727
C15	C16	1.395284
C16	C20	1.387749
C16	C21	1.499668
C17	C23	1.381172
C18	C19	1.513046
C19	C22	1.507584
C19	H39	1.092772
C19	H38	1.089139
C20	H40	1.080258
C20	C24	1.386334
C22	C26	1.391233
C22	C25	1.393326
C23	C24	1.376227
C24	H41	1.081533
C25	H42	1.083697
C25	C27	1.386817
C26	C28	1.389186
C26	H43	1.083918
C27	H44	1.082229
C27	C29	1.389573
C28	C29	1.387544
C28	H45	1.082346
C29	H46	1.082140

Solvation input


CPCM Dielectric	-0.03622991Eh
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	-1531.65999812	Eh
Nuclear Repulsion	2948.55364081	Eh
Electronic Energy	-4480.21363893	Eh
One Electron Energy	-7967.49465972	Eh
Two Electron Energy	3487.28102079	Eh
Potential Energy	-3057.44853802	Eh
Kinetic Energy	1525.78853990	Eh
Virial Ratio	2.00384815
Dispersion correction	-0.024083398	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.16462	40.81362	-1.35100
y	-3.95615	3.66434	-0.29181
z	10.60552	-10.36386	0.24166
μ [Debye]			3.56646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65999812	Eh
Final Single Point Energy	-1531.68408152
CPCM Dielectric	-0.03622991	Eh
Nuclear Repulsion	2948.55364081	Eh
Dispersion correction	-0.024083398	Eh

Report data

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