cyflufenamid_CONF292_gas

Title:	cyflufenamid_CONF292_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402391
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_CONF292_gas
F	1.293310	0.513061	2.136827
F	1.166898	-0.698357	-2.721777
F	3.202789	-1.219058	-3.167920
F	1.929272	-2.633274	-2.168896
F	3.919625	0.683217	2.693918
O	-1.557532	-1.726768	-0.135565
O	1.122559	2.097604	-0.916144
N	-0.201961	-1.691703	0.055468
N	-0.498488	0.566444	-0.467617
C	-2.615213	-2.755656	1.809749
C	-1.931103	-1.894019	2.822608
C	-3.269395	-1.493428	2.276693
C	-2.118479	-2.911474	0.395165
C	0.274562	-0.531974	-0.160094
C	1.740145	-0.394734	0.026625
C	2.680595	-0.791729	-0.920725
C	2.183091	0.107445	1.233142
C	-0.043568	1.814460	-0.808219
C	-1.146664	2.829648	-1.080445
C	4.033573	-0.693091	-0.635950
C	2.240261	-1.337680	-2.247815
C	-2.464302	2.550890	-0.415507
C	3.533311	0.204353	1.516051
C	4.463955	-0.198545	0.584118
C	-2.602501	2.725906	0.960239
C	-3.553245	2.078697	-1.140437
C	-3.799040	2.436939	1.593855
C	-4.754566	1.787824	-0.508080
C	-4.879789	1.966039	0.860024
H	-3.043507	-3.679047	2.188528
H	-1.063531	-1.319471	2.528080
H	-1.882055	-2.258160	3.840608
H	-3.307743	-0.648773	1.599657
H	-4.134453	-1.574317	2.922112
H	-2.956504	-3.160752	-0.260600
H	-1.385676	-3.719627	0.329399
H	-1.496804	0.418439	-0.421448
H	-1.269165	2.878847	-2.166189
H	-0.752771	3.800821	-0.778488
H	4.771675	-0.993811	-1.364742
H	5.518138	-0.119237	0.810679
H	-1.761678	3.087589	1.540233
H	-3.463013	1.937422	-2.210972
H	-3.888758	2.575789	2.662883
H	-5.591963	1.422423	-1.087358
H	-5.814274	1.738269	1.354973

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	1.331496
F2	C21	1.336219
F3	C21	1.336834
F4	C21	1.334731
F5	C23	1.328879
O6	C13	1.414166
O6	N8	1.369414
O7	C18	1.204853
N8	C14	1.272208
N9	C18	1.371315
N9	C14	1.377933
N9	H37	1.010283
C10	H30	1.086076
C10	C11	1.495429
C10	C12	1.496399
C10	C13	1.507339
C11	H32	1.082279
C11	C12	1.499841
C11	H31	1.081450
C12	H34	1.082328
C12	H33	1.083185
C13	H36	1.092903
C13	H35	1.092910
C14	C15	1.483790
C15	C16	1.392668
C15	C17	1.379880
C16	C20	1.386137
C16	C21	1.501041
C17	C23	1.382940
C18	C19	1.523658
C19	H38	1.093740
C19	H39	1.090645
C19	C22	1.502005
C20	C24	1.385052
C20	H40	1.079984
C22	C26	1.390786
C22	C25	1.393702
C23	C24	1.377289
C24	H41	1.081167
C25	C27	1.384441
C25	H42	1.083601
C26	H43	1.083580
C26	C28	1.388400
C27	C29	1.388623
C27	H44	1.081734
C28	C29	1.385334
C28	H45	1.081811
C29	H46	1.081719

Total SCF energy

	Value	Units
Total Energy	-1531.64499014	Eh
Nuclear Repulsion	2972.29484232	Eh
Electronic Energy	-4503.93983246	Eh
One Electron Energy	-8013.76312360	Eh
Two Electron Energy	3509.82329114	Eh
Potential Energy	-3057.48331920	Eh
Kinetic Energy	1525.83832906	Eh
Virial Ratio	2.00380555
Dispersion correction	-0.025896214	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.95714	39.81745	-1.13970
y	3.66552	-3.58181	0.08371
z	13.70441	-13.39390	0.31051
μ [Debye]			3.01000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64499014	Eh
Final Single Point Energy	-1531.67088636
Nuclear Repulsion	2972.29484232	Eh
Dispersion correction	-0.025896214	Eh

Report data

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