cyflufenamid_CONF138_gas

Title:	cyflufenamid_CONF138_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402439
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_CONF138_gas
F	2.604653	0.919785	2.194370
F	1.597202	-1.558514	-3.085101
F	0.836159	-2.601734	-1.368868
F	0.065390	-0.658807	-1.874544
F	5.159323	0.912461	1.361764
O	-1.133464	-1.048134	1.906426
O	1.129934	2.313745	-0.563996
N	0.131734	-1.196156	1.406450
N	-0.268102	0.969316	0.628603
C	-2.688536	-2.876167	1.507890
C	-3.689580	-2.034679	0.781134
C	-2.626835	-2.766853	0.018894
C	-1.644733	-2.269425	2.409308
C	0.520117	-0.150726	0.794505
C	1.903962	-0.185010	0.255958
C	2.239122	-0.758292	-0.970500
C	2.907485	0.365630	1.026152
C	0.042070	2.094070	-0.094447
C	-1.111897	3.080578	-0.215860
C	3.558380	-0.763092	-1.396092
C	1.183402	-1.396305	-1.825424
C	-2.473620	2.451274	-0.325649
C	4.222483	0.363927	0.596252
C	4.553741	-0.199652	-0.615116
C	-3.420144	2.594337	0.682923
C	-2.800052	1.688095	-1.446025
C	-4.669598	1.997111	0.574608
C	-4.043662	1.089948	-1.555612
C	-4.983793	1.244714	-0.545059
H	-3.058888	-3.818393	1.900427
H	-3.608253	-0.956920	0.845880
H	-4.708994	-2.393022	0.720494
H	-1.834576	-2.182689	-0.427068
H	-2.911805	-3.632084	-0.565355
H	-0.817807	-2.966103	2.564335
H	-2.086302	-2.046190	3.385231
H	-1.216590	0.872583	0.963285
H	-0.897419	3.704005	-1.084477
H	-1.069688	3.743354	0.653788
H	3.828855	-1.201391	-2.345060
H	5.583917	-0.194688	-0.943372
H	-3.183186	3.185036	1.560078
H	-2.071562	1.558655	-2.237957
H	-5.395275	2.120895	1.367574
H	-4.279535	0.495712	-2.428308
H	-5.954824	0.775434	-0.630584

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	1.327979
F2	C21	1.335788
F3	C21	1.334946
F4	C21	1.340249
F5	C23	1.328370
O6	C13	1.416276
O6	N8	1.368434
O7	C18	1.205065
N8	C14	1.272101
N9	C18	1.372618
N9	C14	1.379604
N9	H37	1.010445
C10	H30	1.085834
C10	C13	1.506723
C10	C12	1.494278
C10	C11	1.496117
C11	H31	1.082761
C11	H32	1.082262
C11	C12	1.498838
C12	H34	1.082210
C12	H33	1.080650
C13	H36	1.094186
C13	H35	1.092337
C14	C15	1.485340
C15	C17	1.379660
C15	C16	1.394698
C16	C20	1.386215
C16	C21	1.500833
C17	C23	1.383487
C18	C19	1.523016
C19	H39	1.094231
C19	H38	1.090485
C19	C22	1.504117
C20	H40	1.079724
C20	C24	1.384966
C22	C25	1.390537
C22	C26	1.394361
C23	C24	1.376505
C24	H41	1.081221
C25	H42	1.083732
C25	C27	1.389081
C26	C28	1.384325
C26	H43	1.083794
C27	H44	1.082000
C27	C29	1.385090
C28	H45	1.081828
C28	C29	1.388890
C29	H46	1.081868

Total SCF energy

	Value	Units
Total Energy	-1531.64439844	Eh
Nuclear Repulsion	3000.50467863	Eh
Electronic Energy	-4532.14907707	Eh
One Electron Energy	-8070.17173970	Eh
Two Electron Energy	3538.02266263	Eh
Potential Energy	-3057.46827396	Eh
Kinetic Energy	1525.82387552	Eh
Virial Ratio	2.00381468
Dispersion correction	-0.027043565	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.18214	40.07963	-1.10251
y	0.02389	-0.07871	-0.05482
z	5.79033	-5.76861	0.02172
μ [Debye]			2.80637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64439844	Eh
Final Single Point Energy	-1531.671442
Nuclear Repulsion	3000.50467863	Eh
Dispersion correction	-0.027043565	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License