cyflufenamid_CONF186_gas

Title:	cyflufenamid_CONF186_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402425
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_CONF186_gas
F	1.164865	0.636379	2.084039
F	0.944582	-0.766866	-2.717145
F	2.968279	-1.323719	-3.173833
F	1.691660	-2.694684	-2.118805
F	3.797572	0.702413	2.630865
O	-1.801102	-1.533297	-0.045445
O	1.063394	2.083555	-1.127906
N	-0.441486	-1.549227	0.134745
N	-0.628376	0.673619	-0.558170
C	-2.496124	-2.060757	2.215966
C	-2.521918	-3.092349	3.303643
C	-1.315252	-2.229716	3.119872
C	-2.412512	-2.504417	0.786060
C	0.090226	-0.435198	-0.169635
C	1.562563	-0.358315	0.002391
C	2.481269	-0.829285	-0.932168
C	2.031270	0.163223	1.191508
C	-0.115278	1.861966	-1.010190
C	-1.171816	2.889976	-1.397559
C	3.838327	-0.784364	-0.652508
C	2.016446	-1.404869	-2.238417
C	-2.488671	2.752949	-0.688518
C	3.385568	0.204776	1.469206
C	4.294424	-0.270625	0.550002
C	-2.601274	3.120822	0.650713
C	-3.598580	2.210309	-1.327456
C	-3.792622	2.946462	1.334330
C	-4.794373	2.033494	-0.644517
C	-4.893062	2.399208	0.688145
H	-3.105402	-1.176809	2.377523
H	-2.449032	-4.135345	3.019944
H	-3.162823	-2.917651	4.157375
H	-0.422587	-2.678398	2.704676
H	-1.119650	-1.453094	3.847141
H	-3.409637	-2.646094	0.364291
H	-1.873137	-3.454224	0.704404
H	-1.632166	0.574649	-0.495871
H	-1.309905	2.806917	-2.480002
H	-0.729405	3.871780	-1.224230
H	4.559563	-1.143643	-1.371765
H	5.351647	-0.233344	0.773290
H	-1.744089	3.541880	1.162965
H	-3.528065	1.920513	-2.369371
H	-3.863665	3.237002	2.374101
H	-5.648530	1.611179	-1.156978
H	-5.824055	2.262615	1.222040

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	1.330844
F2	C21	1.336084
F3	C21	1.337002
F4	C21	1.335446
F5	C23	1.329226
O6	C13	1.417144
O6	N8	1.371597
O7	C18	1.205084
N8	C14	1.271387
N9	C18	1.371043
N9	C14	1.377252
N9	H37	1.010579
C10	C11	1.499296
C10	C12	1.496680
C10	H30	1.085672
C10	C13	1.499485
C11	C12	1.494641
C11	H31	1.083346
C11	H32	1.081729
C12	H33	1.081921
C12	H34	1.081814
C13	H36	1.095320
C13	H35	1.091888
C14	C15	1.484345
C15	C17	1.380466
C15	C16	1.392564
C16	C20	1.386302
C16	C21	1.501214
C17	C23	1.383100
C18	C19	1.524182
C19	H39	1.090738
C19	H38	1.094372
C19	C22	1.501873
C20	H40	1.080090
C20	C24	1.384912
C22	C25	1.393395
C22	C26	1.390898
C23	C24	1.377302
C24	H41	1.081188
C25	H42	1.083724
C25	C27	1.384573
C26	H43	1.083762
C26	C28	1.388377
C27	H44	1.081935
C27	C29	1.388528
C28	H45	1.081920
C28	C29	1.385451
C29	H46	1.081873

Total SCF energy

	Value	Units
Total Energy	-1531.64680358	Eh
Nuclear Repulsion	2951.19576589	Eh
Electronic Energy	-4482.84256947	Eh
One Electron Energy	-7971.68531094	Eh
Two Electron Energy	3488.84274147	Eh
Potential Energy	-3057.48847588	Eh
Kinetic Energy	1525.84167230	Eh
Virial Ratio	2.00380454
Dispersion correction	-0.024205862	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.69453	36.55841	-1.13612
y	2.89656	-2.66389	0.23267
z	15.76001	-15.33123	0.42878
μ [Debye]			3.14274

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64680358	Eh
Final Single Point Energy	-1531.67100944
Nuclear Repulsion	2951.19576589	Eh
Dispersion correction	-0.024205862	Eh

Report data

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