cyflufenamid_CONF85_gas

Title:	cyflufenamid_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402363
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_CONF85_gas
F	1.222203	1.760310	1.339346
F	0.735199	-1.856280	-2.122516
F	2.718545	-2.664611	-2.277237
F	1.462467	-3.236289	-0.635948
F	3.866881	2.116028	1.496825
O	-1.829223	-1.257059	0.769681
O	0.754959	1.609680	-1.914541
N	-0.463905	-1.275229	0.750720
N	-0.776070	0.653186	-0.532837
C	-2.279029	-3.652038	0.750043
C	-1.065592	-4.519810	0.845032
C	-2.326661	-4.930775	1.533765
C	-2.342979	-2.356977	1.500471
C	0.007815	-0.311210	0.067803
C	1.484158	-0.173511	0.043299
C	2.347320	-1.057725	-0.602601
C	2.028992	0.888467	0.739268
C	-0.354195	1.588227	-1.443523
C	-1.430917	2.590391	-1.836187
C	3.719589	-0.875702	-0.509193
C	1.808608	-2.205141	-1.410182
C	-2.318943	3.012315	-0.698778
C	3.395406	1.075279	0.818123
C	4.249455	0.187341	0.203358
C	-1.811538	3.822366	0.314939
C	-3.635117	2.573209	-0.607381
C	-2.602090	4.182051	1.392791
C	-4.428794	2.928661	0.475435
C	-3.913360	3.733174	1.477864
H	-2.803965	-3.650591	-0.199500
H	-0.242476	-4.165257	1.450229
H	-0.760244	-5.062503	-0.038860
H	-2.362370	-4.867689	2.614786
H	-2.897254	-5.755506	1.128399
H	-1.825589	-2.442882	2.462353
H	-3.380499	-2.083957	1.704181
H	-1.735535	0.690658	-0.219341
H	-2.025033	2.141936	-2.638284
H	-0.916271	3.445426	-2.274521
H	4.397478	-1.555142	-1.004174
H	5.318342	0.334581	0.271874
H	-0.786914	4.170639	0.260242
H	-4.047645	1.948630	-1.391459
H	-2.193512	4.811358	2.172286
H	-5.450301	2.576580	0.531815
H	-4.528913	4.011461	2.322870

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	1.330831
F2	C21	1.334665
F3	C21	1.338239
F4	C21	1.335110
F5	C23	1.328941
O6	C13	1.416975
O6	N8	1.365571
O7	C18	1.205214
N8	C14	1.272096
N9	C18	1.371725
N9	C14	1.380327
N9	H37	1.010078
C10	H30	1.084985
C10	C11	1.494818
C10	C13	1.498137
C10	C12	1.500552
C11	C12	1.494503
C11	H31	1.081430
C11	H32	1.081211
C12	H34	1.081702
C12	H33	1.083449
C13	H35	1.095577
C13	H36	1.092010
C14	C15	1.482953
C15	C17	1.381671
C15	C16	1.394299
C16	C20	1.387436
C16	C21	1.502984
C17	C23	1.381378
C18	C19	1.522448
C19	H39	1.089992
C19	H38	1.094278
C19	C22	1.503432
C20	H40	1.079897
C20	C24	1.385116
C22	C26	1.390497
C22	C25	1.393293
C23	C24	1.376869
C24	H41	1.081154
C25	C27	1.384237
C25	H42	1.083577
C26	H43	1.084000
C26	C28	1.388798
C27	C29	1.388581
C27	H44	1.081931
C28	C29	1.384838
C28	H45	1.081950
C29	H46	1.081843

Total SCF energy

	Value	Units
Total Energy	-1531.64631707	Eh
Nuclear Repulsion	2940.11198298	Eh
Electronic Energy	-4471.75830005	Eh
One Electron Energy	-7949.67729953	Eh
Two Electron Energy	3477.91899948	Eh
Potential Energy	-3057.48966833	Eh
Kinetic Energy	1525.84335126	Eh
Virial Ratio	2.00380312
Dispersion correction	-0.023958002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.33429	33.35267	-0.98162
y	-1.40086	1.63010	0.22924
z	9.09521	-8.64190	0.45331
μ [Debye]			2.80936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64631707	Eh
Final Single Point Energy	-1531.67027508
Nuclear Repulsion	2940.11198298	Eh
Dispersion correction	-0.023958002	Eh

Report data

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