cyflufenamid_CONF281_gas

Title:	cyflufenamid_CONF281_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402396
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H17F5N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cyflufenamid_CONF281_gas
F	1.517750	1.655181	1.391855
F	3.085778	-2.513627	-2.504860
F	1.871379	-3.198374	-0.877229
F	1.080595	-1.775370	-2.289019
F	4.145610	2.145015	1.443911
O	-1.376851	-1.616689	0.585507
O	0.876334	1.739427	-1.789457
N	-0.020243	-1.484326	0.593890
N	-0.521973	0.539185	-0.458508
C	-3.194152	-3.069426	0.924974
C	-4.064343	-3.731607	1.948331
C	-4.265726	-2.287057	1.617518
C	-1.759401	-2.808022	1.252396
C	0.354659	-0.411539	0.022968
C	1.815921	-0.179655	-0.035971
C	2.691794	-0.988859	-0.761006
C	2.336800	0.867588	0.698928
C	-0.214508	1.572916	-1.304872
C	-1.390996	2.487117	-1.622066
C	4.055936	-0.739140	-0.717446
C	2.174943	-2.122542	-1.605614
C	-2.420769	2.605546	-0.533776
C	3.694561	1.120394	0.728211
C	4.562245	0.313461	0.026926
C	-3.662996	1.989947	-0.644789
C	-2.126478	3.312012	0.631015
C	-4.593053	2.075981	0.382802
C	-3.053184	3.402703	1.655573
C	-4.290199	2.783230	1.534733
H	-3.380329	-3.335440	-0.110036
H	-3.628408	-3.980065	2.908050
H	-4.797036	-4.448810	1.604310
H	-3.963128	-1.546527	2.347139
H	-5.140402	-2.006654	1.046023
H	-1.124468	-3.634091	0.920046
H	-1.621664	-2.697107	2.334831
H	-1.478006	0.445842	-0.144992
H	-1.850284	2.111833	-2.541559
H	-0.968107	3.461056	-1.870905
H	4.744622	-1.355326	-1.275788
H	5.624162	0.514331	0.056622
H	-3.908873	1.438077	-1.544538
H	-1.159940	3.790535	0.736933
H	-5.555029	1.591721	0.279057
H	-2.809526	3.955838	2.552976
H	-5.013629	2.853578	2.336131

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	1.330899
F2	C21	1.338361
F3	C21	1.334208
F4	C21	1.336102
F5	C23	1.328729
O6	N8	1.363076
O6	C13	1.417872
O7	C18	1.205191
N8	C14	1.271761
N9	C18	1.370936
N9	C14	1.379920
N9	H37	1.010448
C10	C13	1.494673
C10	H30	1.084745
C10	C12	1.496659
C10	C11	1.497657
C11	H32	1.081466
C11	C12	1.495566
C11	H31	1.082973
C12	H33	1.082727
C12	H34	1.081800
C13	H36	1.096786
C13	H35	1.093612
C14	C15	1.480720
C15	C16	1.395579
C15	C17	1.381343
C16	C20	1.387494
C16	C21	1.505236
C17	C23	1.381406
C18	C19	1.523319
C19	C22	1.502941
C19	H38	1.094190
C19	H39	1.090556
C20	C24	1.385066
C20	H40	1.079685
C22	C25	1.390832
C22	C26	1.393714
C23	C24	1.376887
C24	H41	1.081156
C25	H42	1.083773
C25	C27	1.388651
C26	C28	1.384459
C26	H43	1.083697
C27	C29	1.385232
C27	H44	1.081974
C28	H45	1.081970
C28	C29	1.388724
C29	H46	1.081914

Total SCF energy

	Value	Units
Total Energy	-1531.64723147	Eh
Nuclear Repulsion	2915.70271010	Eh
Electronic Energy	-4447.34994157	Eh
One Electron Energy	-7900.69472540	Eh
Two Electron Energy	3453.34478383	Eh
Potential Energy	-3057.48970846	Eh
Kinetic Energy	1525.84247700	Eh
Virial Ratio	2.00380429
Dispersion correction	-0.023253092	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.93099	43.73950	-1.19149
y	1.01734	-0.92705	0.09029
z	11.95403	-11.44002	0.51401
μ [Debye]			3.30630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64723147	Eh
Final Single Point Energy	-1531.67048456
Nuclear Repulsion	2915.7027101	Eh
Dispersion correction	-0.023253092	Eh

Report data

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