cyflufenamid_CONF340_gas

Title:	cyflufenamid_CONF340_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402381
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_CONF340_gas
F	2.409838	0.633594	2.291166
F	1.171294	-2.380806	-1.940601
F	0.244891	-0.446502	-2.115559
F	1.909267	-0.962564	-3.373246
F	5.007268	0.944037	1.658043
O	-1.120836	-1.638721	1.306864
O	1.038111	2.373757	-0.041863
N	0.183239	-1.568587	0.905778
N	-0.321961	0.704835	0.703084
C	-2.922679	-3.013005	1.939999
C	-3.420100	-4.013671	2.937378
C	-3.393820	-2.559848	3.287005
C	-1.462870	-2.978095	1.619060
C	0.524321	-0.380520	0.609422
C	1.928331	-0.201853	0.164631
C	2.374937	-0.538099	-1.111260
C	2.834717	0.293206	1.079427
C	-0.040287	2.001654	0.345604
C	-1.233753	2.929976	0.487542
C	3.714124	-0.377426	-1.437413
C	1.420169	-1.084653	-2.134452
C	-2.395166	2.495772	-0.367566
C	4.166709	0.457749	0.750860
C	4.612558	0.119213	-0.508104
C	-2.235985	2.394941	-1.747916
C	-3.628205	2.182247	0.189817
C	-3.288942	1.992972	-2.550766
C	-4.686589	1.780274	-0.614224
C	-4.519315	1.684755	-1.985454
H	-3.578128	-2.803469	1.101399
H	-2.698699	-4.666222	3.413244
H	-4.376278	-4.483757	2.751629
H	-2.649671	-2.219182	3.996037
H	-4.333583	-2.027499	3.347189
H	-1.231642	-3.627745	0.769582
H	-0.871991	-3.327074	2.474081
H	-1.271266	0.482932	0.967022
H	-0.898579	3.929155	0.209331
H	-1.532687	2.972131	1.538705
H	4.074188	-0.630699	-2.423439
H	5.655895	0.251689	-0.759302
H	-1.278718	2.634088	-2.195970
H	-3.768841	2.260440	1.261497
H	-3.149568	1.918656	-3.620946
H	-5.642097	1.543184	-0.165731
H	-5.342474	1.371738	-2.613567

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	1.328419
F2	C21	1.333990
F3	C21	1.337487
F4	C21	1.337435
F5	C23	1.328908
O6	N8	1.366163
O6	C13	1.417172
O7	C18	1.204796
N8	C14	1.271089
N9	C18	1.374362
N9	C14	1.379479
N9	H37	1.009992
C10	C13	1.495080
C10	H30	1.084790
C10	C12	1.497248
C10	C11	1.497840
C11	H32	1.081554
C11	C12	1.495504
C11	H31	1.082908
C12	H33	1.082838
C12	H34	1.081745
C13	H35	1.094132
C13	H36	1.096351
C14	C15	1.483578
C15	C17	1.379663
C15	C16	1.392988
C16	C20	1.387665
C16	C21	1.502406
C17	C23	1.381750
C18	C19	1.518647
C19	C22	1.506195
C19	H39	1.093655
C19	H38	1.090001
C20	H40	1.079834
C20	C24	1.384720
C22	C26	1.389014
C22	C25	1.393152
C23	C24	1.377816
C24	H41	1.081297
C25	H42	1.083653
C25	C27	1.383787
C26	C28	1.388611
C26	H43	1.083693
C27	H44	1.081773
C27	C29	1.388666
C28	H45	1.081829
C28	C29	1.384694
C29	H46	1.081710

Total SCF energy

	Value	Units
Total Energy	-1531.64703824	Eh
Nuclear Repulsion	2916.65819970	Eh
Electronic Energy	-4448.30523794	Eh
One Electron Energy	-7902.58797030	Eh
Two Electron Energy	3454.28273235	Eh
Potential Energy	-3057.49728238	Eh
Kinetic Energy	1525.85024414	Eh
Virial Ratio	2.00379906
Dispersion correction	-0.022821083	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.57909	40.43101	-1.14808
y	-3.67747	3.55194	-0.12553
z	12.72989	-12.60059	0.12930
μ [Debye]			2.95392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64703824	Eh
Final Single Point Energy	-1531.66985932
Nuclear Repulsion	2916.6581997	Eh
Dispersion correction	-0.022821083	Eh

Report data

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