cyflufenamid_CONF190_gas

Title:	cyflufenamid_CONF190_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402420
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_CONF190_gas
F	1.304924	0.724665	1.910672
F	1.072819	-0.978123	-2.831743
F	3.051526	-1.750361	-3.177896
F	1.660296	-2.862881	-1.982113
F	3.939035	1.033869	2.310573
O	-1.605197	-1.764796	0.153635
O	0.984974	1.953481	-1.263768
N	-0.240201	-1.701994	0.240006
N	-0.590336	0.445288	-0.612678
C	-2.548576	-2.427936	2.304420
C	-1.829557	-1.392277	3.108844
C	-3.196633	-1.104303	2.563420
C	-2.114375	-2.838978	0.920885
C	0.210239	-0.591453	-0.185843
C	1.680628	-0.420232	-0.095633
C	2.586137	-0.916499	-1.031013
C	2.163053	0.234483	1.018349
C	-0.171311	1.659048	-1.097509
C	-1.311042	2.606748	-1.447346
C	3.947317	-0.747627	-0.826692
C	2.090058	-1.630172	-2.257473
C	-2.537237	2.461162	-0.589949
C	3.519934	0.400501	1.220469
C	4.418145	-0.090353	0.299119
C	-3.702234	1.889321	-1.089875
C	-2.506734	2.859333	0.745494
C	-4.814612	1.716134	-0.276439
C	-3.614232	2.688709	1.558522
C	-4.772527	2.116041	1.049163
H	-2.946506	-3.268474	2.865453
H	-0.984870	-0.876239	2.673220
H	-1.728491	-1.563543	4.172600
H	-3.276000	-0.398057	1.746484
H	-4.030370	-1.068263	3.252537
H	-2.974633	-3.220949	0.365219
H	-1.364616	-3.632574	0.970719
H	-1.582930	0.295425	-0.498602
H	-1.560146	2.435471	-2.499133
H	-0.906092	3.617760	-1.390948
H	4.661695	-1.121036	-1.545250
H	5.478587	0.045661	0.460465
H	-3.742103	1.574816	-2.126343
H	-1.604424	3.300420	1.152750
H	-5.712301	1.268343	-0.681829
H	-3.572820	2.996896	2.594726
H	-5.635969	1.979436	1.686562

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	1.331504
F2	C21	1.337808
F3	C21	1.336430
F4	C21	1.334200
F5	C23	1.328581
O6	C13	1.414850
O6	N8	1.369167
O7	C18	1.204711
N8	C14	1.271827
N9	C18	1.372536
N9	C14	1.377658
N9	H37	1.010304
C10	H30	1.086099
C10	C11	1.495552
C10	C12	1.496350
C10	C13	1.507201
C11	H32	1.082184
C11	C12	1.499771
C11	H31	1.081462
C12	H34	1.082265
C12	H33	1.082805
C13	H36	1.092894
C13	H35	1.093028
C14	C15	1.483071
C15	C16	1.393256
C15	C17	1.379254
C16	C20	1.386750
C16	C21	1.503206
C17	C23	1.381861
C18	C19	1.522993
C19	H39	1.090555
C19	C22	1.503289
C19	H38	1.094369
C20	C24	1.386051
C20	H40	1.079859
C22	C26	1.393872
C22	C25	1.390736
C23	C24	1.377173
C24	H41	1.081235
C25	C27	1.388905
C25	H42	1.083868
C26	C28	1.384442
C26	H43	1.083780
C27	H44	1.081990
C27	C29	1.385250
C28	H45	1.081856
C28	C29	1.388900
C29	H46	1.081883

Total SCF energy

	Value	Units
Total Energy	-1531.64449732	Eh
Nuclear Repulsion	2977.31944074	Eh
Electronic Energy	-4508.96393806	Eh
One Electron Energy	-8023.81888178	Eh
Two Electron Energy	3514.85494372	Eh
Potential Energy	-3057.47403405	Eh
Kinetic Energy	1525.82953673	Eh
Virial Ratio	2.00381102
Dispersion correction	-0.026236355	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.93443	38.84566	-1.08877
y	5.96663	-5.82514	0.14149
z	16.14832	-15.77245	0.37587
μ [Debye]			2.94972

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64449732	Eh
Final Single Point Energy	-1531.67073367
Nuclear Repulsion	2977.31944074	Eh
Dispersion correction	-0.026236355	Eh

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