cyflufenamid_CONF52_gas

Title:	cyflufenamid_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402372
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_CONF52_gas
F	2.404734	0.920213	2.241476
F	0.673624	-2.640689	-1.361346
F	0.012673	-0.666897	-1.895946
F	1.570637	-1.621579	-3.025604
F	5.004278	0.634750	1.630281
O	-1.431967	-0.675226	1.819130
O	1.259020	2.255985	-0.753896
N	-0.165423	-0.984131	1.401699
N	-0.325547	1.132665	0.432638
C	-2.685478	-2.620909	1.080180
C	-1.836885	-3.639085	0.388031
C	-2.956151	-4.083245	1.272840
C	-2.129864	-1.837145	2.229936
C	0.349853	-0.031829	0.734707
C	1.758240	-0.214940	0.300922
C	2.130913	-0.866778	-0.873241
C	2.745581	0.280891	1.127823
C	0.126731	2.162000	-0.351632
C	-0.922151	3.226974	-0.652956
C	3.473860	-1.011095	-1.187822
C	1.093629	-1.446825	-1.789668
C	-2.349080	2.760280	-0.605299
C	4.084212	0.138645	0.810066
C	4.453717	-0.508980	-0.347723
C	-3.187897	3.108234	0.448136
C	-2.843449	1.924797	-1.605783
C	-4.490869	2.631780	0.505621
C	-4.142914	1.449787	-1.552260
C	-4.970754	1.800740	-0.493717
H	-3.392997	-2.076315	0.462925
H	-0.823025	-3.771236	0.740901
H	-1.950326	-3.750992	-0.681572
H	-2.704029	-4.527796	2.228227
H	-3.844484	-4.502246	0.819463
H	-1.476074	-2.463115	2.846560
H	-2.935896	-1.464938	2.865740
H	-1.298851	1.135653	0.704651
H	-0.674338	3.630146	-1.635962
H	-0.761694	4.043743	0.056923
H	3.776276	-1.512010	-2.095523
H	5.502016	-0.614695	-0.590628
H	-2.819181	3.756850	1.234227
H	-2.201119	1.640204	-2.431215
H	-5.129850	2.912760	1.332490
H	-4.511147	0.802598	-2.337469
H	-5.985560	1.427859	-0.450703

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	1.328583
F2	C21	1.336104
F3	C21	1.337179
F4	C21	1.336268
F5	C23	1.328681
O6	C13	1.416290
O6	N8	1.368870
O7	C18	1.205292
N8	C14	1.271718
N9	C14	1.379658
N9	C18	1.370827
N9	H37	1.010604
C10	C12	1.499603
C10	C11	1.495280
C10	H30	1.085435
C10	C13	1.498310
C11	C12	1.494296
C11	H32	1.081408
C11	H31	1.081616
C12	H33	1.083492
C12	H34	1.081780
C13	H35	1.095219
C13	H36	1.092004
C14	C15	1.485009
C15	C17	1.380020
C15	C16	1.393713
C16	C20	1.386829
C16	C21	1.500750
C17	C23	1.383162
C18	C19	1.524834
C19	H39	1.093977
C19	H38	1.090990
C19	C22	1.502066
C20	C24	1.384921
C20	H40	1.079950
C22	C26	1.394059
C22	C25	1.390831
C23	C24	1.377108
C24	H41	1.081254
C25	H42	1.083787
C25	C27	1.388542
C26	H43	1.083937
C26	C28	1.384597
C27	H44	1.082109
C27	C29	1.385494
C28	H45	1.082129
C28	C29	1.388885
C29	H46	1.081999

Total SCF energy

	Value	Units
Total Energy	-1531.64685277	Eh
Nuclear Repulsion	2974.53193966	Eh
Electronic Energy	-4506.17879243	Eh
One Electron Energy	-8018.33464340	Eh
Two Electron Energy	3512.15585097	Eh
Potential Energy	-3057.48872061	Eh
Kinetic Energy	1525.84186785	Eh
Virial Ratio	2.00380445
Dispersion correction	-0.024972373	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.11709	36.94994	-1.16715
y	-1.75983	1.77446	0.01463
z	5.32437	-5.42760	-0.10322
μ [Debye]			2.97848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64685277	Eh
Final Single Point Energy	-1531.67182514
Nuclear Repulsion	2974.53193966	Eh
Dispersion correction	-0.024972373	Eh

Report data

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