cyflufenamid_CONF19_water

Title:	cyflufenamid_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402197
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_CONF19_water
F	1.525269	0.939737	-2.359629
F	2.724315	-1.670472	2.811199
F	0.811122	-0.854773	2.279660
F	1.429708	-2.756049	1.489193
F	4.188176	1.056657	-2.579116
O	-1.695260	-1.365562	-0.683496
O	1.107747	2.111781	0.911972
N	-0.328100	-1.396275	-0.719716
N	-0.544158	0.792606	0.078782
C	-1.994639	-3.619418	0.193342
C	-2.902926	-3.592870	1.383940
C	-2.987958	-4.720212	0.402288
C	-2.226408	-2.663278	-0.936963
C	0.191787	-0.303805	-0.318690
C	1.674909	-0.252505	-0.349719
C	2.485935	-0.836167	0.624914
C	2.279503	0.372634	-1.419735
C	-0.070667	1.919576	0.689318
C	-1.136892	2.902695	1.123707
C	3.866406	-0.783889	0.504753
C	1.864515	-1.528679	1.801261
C	-2.360370	2.951211	0.252562
C	3.656223	0.431499	-1.532345
C	4.457491	-0.147188	-0.575673
C	-3.532815	2.298853	0.623125
C	-2.324284	3.633994	-0.962148
C	-4.648156	2.324246	-0.205091
C	-3.437059	3.663421	-1.788256
C	-4.602539	3.005768	-1.412505
H	-0.956018	-3.868898	0.381318
H	-3.706564	-2.866316	1.394178
H	-2.470562	-3.792016	2.356004
H	-3.848805	-4.757389	-0.254400
H	-2.613697	-5.691442	0.697585
H	-3.294979	-2.498572	-1.086422
H	-1.813134	-3.051252	-1.872174
H	-1.546514	0.709866	-0.033381
H	-0.661740	3.882274	1.179970
H	-1.411161	2.626937	2.146772
H	4.506991	-1.232591	1.250034
H	5.533834	-0.101519	-0.670966
H	-3.574895	1.767749	1.566758
H	-1.417179	4.146261	-1.260778
H	-5.552874	1.813167	0.096972
H	-3.395863	4.200187	-2.727099
H	-5.471458	3.029285	-2.056950

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	1.331869
F2	C21	1.333918
F3	C21	1.338899
F4	C21	1.338985
F5	C23	1.330235
O6	C13	1.424932
O6	N8	1.367985
O7	C18	1.214569
N8	C14	1.274596
N9	C18	1.366385
N9	C14	1.379027
N9	H37	1.012000
C10	C11	1.497736
C10	C12	1.497361
C10	C13	1.498503
C10	H30	1.084578
C11	H32	1.082361
C11	H31	1.083430
C11	C12	1.497255
C12	H34	1.081924
C12	H33	1.083365
C13	H36	1.093590
C13	H35	1.091472
C14	C15	1.484333
C15	C16	1.395827
C15	C17	1.378864
C16	C21	1.499843
C16	C20	1.386677
C17	C23	1.382572
C18	C19	1.513953
C19	H39	1.094499
C19	H38	1.090188
C19	C22	1.502713
C20	C24	1.386395
C20	H40	1.080336
C22	C26	1.393921
C22	C25	1.391947
C23	C24	1.375547
C24	H41	1.081518
C25	H42	1.083645
C25	C27	1.389450
C26	C28	1.386214
C26	H43	1.083714
C27	H44	1.082108
C27	C29	1.387228
C28	H45	1.082239
C28	C29	1.389978
C29	H46	1.082073

Solvation input


CPCM Dielectric	-0.03451070Eh
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	-1531.66021200	Eh
Nuclear Repulsion	2926.04060949	Eh
Electronic Energy	-4457.70082148	Eh
One Electron Energy	-7922.46088170	Eh
Two Electron Energy	3464.76006021	Eh
Potential Energy	-3057.44964350	Eh
Kinetic Energy	1525.78943150	Eh
Virial Ratio	2.00384770
Dispersion correction	-0.023289847	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.86860	38.57843	-1.29017
y	-2.17341	2.01951	-0.15391
z	-0.59572	0.61999	0.02427
μ [Debye]			3.30319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.660212	Eh
Final Single Point Energy	-1531.68350184
CPCM Dielectric	-0.0345107	Eh
Nuclear Repulsion	2926.04060949	Eh
Dispersion correction	-0.023289847	Eh

Report data

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