cyflufenamid_CONF29_gas

Title:	cyflufenamid_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402392
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_CONF29_gas
F	2.413083	0.894634	2.232663
F	0.592133	-2.602386	-1.361144
F	-0.022905	-0.617408	-1.912098
F	1.505510	-1.619923	-3.040027
F	5.002768	0.616023	1.581322
O	-1.434269	-0.755589	1.809151
O	1.265806	2.304705	-0.622156
N	-0.158009	-1.013252	1.394680
N	-0.348266	1.125095	0.466061
C	-2.407951	-2.962627	1.464264
C	-1.408265	-3.955844	0.963171
C	-2.453776	-4.384462	1.941100
C	-1.991325	-1.899088	2.433575
C	0.335746	-0.041799	0.741004
C	1.739123	-0.214448	0.287596
C	2.093428	-0.856401	-0.897682
C	2.738113	0.267689	1.107502
C	0.129870	2.205817	-0.231366
C	-0.892060	3.315707	-0.432235
C	3.431595	-0.999785	-1.232654
C	1.038741	-1.423407	-1.803043
C	-2.305591	2.852182	-0.646783
C	4.071456	0.127853	0.768977
C	4.423848	-0.507277	-0.401142
C	-3.299143	3.102738	0.292783
C	-2.638007	2.143995	-1.800432
C	-4.599307	2.660119	0.086868
C	-3.933206	1.701934	-2.008455
C	-4.918612	1.959169	-1.064251
H	-3.184489	-2.662135	0.768324
H	-0.387697	-3.859320	1.307801
H	-1.497260	-4.287180	-0.062436
H	-2.146218	-4.590514	2.959405
H	-3.264533	-5.012354	1.596745
H	-1.283688	-2.301166	3.166757
H	-2.856490	-1.517852	2.980003
H	-1.323283	1.124242	0.731140
H	-0.543177	3.908100	-1.278789
H	-0.836246	3.970819	0.442565
H	3.719734	-1.492519	-2.149411
H	5.468426	-0.610825	-0.660289
H	-3.057734	3.655833	1.192939
H	-1.874579	1.937507	-2.541443
H	-5.361241	2.867273	0.826499
H	-4.175581	1.154527	-2.909724
H	-5.931127	1.615416	-1.228593

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	1.328417
F2	C21	1.335936
F3	C21	1.337393
F4	C21	1.336646
F5	C23	1.328742
O6	C13	1.416971
O6	N8	1.366388
O7	C18	1.205341
N8	C14	1.270751
N9	C14	1.380256
N9	C18	1.372217
N9	H37	1.010409
C10	C11	1.495642
C10	H30	1.085191
C10	C12	1.500362
C10	C13	1.498084
C11	H32	1.081468
C11	C12	1.494373
C11	H31	1.081502
C12	H33	1.083510
C12	H34	1.081737
C13	H35	1.095433
C13	H36	1.091987
C14	C15	1.484875
C15	C17	1.379378
C15	C16	1.393743
C16	C20	1.386887
C16	C21	1.501179
C17	C23	1.382735
C18	C19	1.522020
C19	H39	1.094332
C19	H38	1.090551
C19	C22	1.502982
C20	C24	1.385115
C20	H40	1.079933
C22	C25	1.390219
C22	C26	1.393892
C23	C24	1.377225
C24	H41	1.081213
C25	H42	1.083731
C25	C27	1.388790
C26	C28	1.384280
C26	H43	1.083770
C27	C29	1.385049
C27	H44	1.081901
C28	C29	1.388782
C28	H45	1.081982
C29	H46	1.081832

Total SCF energy

	Value	Units
Total Energy	-1531.64711521	Eh
Nuclear Repulsion	2956.11678318	Eh
Electronic Energy	-4487.76389839	Eh
One Electron Energy	-7981.60495308	Eh
Two Electron Energy	3493.84105470	Eh
Potential Energy	-3057.49178844	Eh
Kinetic Energy	1525.84467323	Eh
Virial Ratio	2.00380277
Dispersion correction	-0.024146477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.88609	34.76373	-1.12236
y	-2.45238	2.47480	0.02242
z	7.23385	-7.26338	-0.02952
μ [Debye]			2.85437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64711521	Eh
Final Single Point Energy	-1531.67126168
Nuclear Repulsion	2956.11678318	Eh
Dispersion correction	-0.024146477	Eh

Report data

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