cyflufenamid_CONF149_gas

Title:	cyflufenamid_CONF149_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402433
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_CONF149_gas
F	1.969213	0.456578	2.283963
F	1.043616	-2.423143	-2.115883
F	0.426290	-0.388368	-2.446410
F	2.192391	-1.149263	-3.406242
F	4.645796	0.399343	2.086838
O	-1.618952	-1.381731	0.679197
O	1.171086	2.317869	-0.363679
N	-0.264272	-1.456306	0.520810
N	-0.461460	0.857470	0.253210
C	-1.775647	-3.047090	2.439244
C	-2.557081	-2.475157	3.578856
C	-2.724011	-3.915595	3.206843
C	-2.125248	-2.656652	1.035385
C	0.256738	-0.319553	0.293333
C	1.726997	-0.321025	0.090058
C	2.329561	-0.734997	-1.097352
C	2.530036	0.055975	1.147074
C	0.019476	2.097361	-0.086082
C	-1.025231	3.203960	-0.027229
C	3.712848	-0.759041	-1.197089
C	1.492928	-1.175130	-2.266751
C	-2.410952	2.798618	-0.444474
C	3.908516	0.031070	1.044128
C	4.505918	-0.376578	-0.127728
C	-2.687601	2.543788	-1.786218
C	-3.431865	2.648095	0.487980
C	-3.953043	2.148009	-2.184288
C	-4.701834	2.250379	0.091713
C	-4.964732	1.998788	-1.244784
H	-0.718006	-3.215663	2.609502
H	-3.366347	-1.792995	3.348361
H	-2.030255	-2.235476	4.492751
H	-3.648665	-4.214915	2.727954
H	-2.308999	-4.671201	3.860188
H	-3.208232	-2.570936	0.919247
H	-1.767122	-3.404328	0.321618
H	-1.455151	0.760302	0.409629
H	-0.651208	4.017940	-0.648648
H	-1.034442	3.581534	0.999994
H	4.193387	-1.072186	-2.111932
H	5.584469	-0.391602	-0.201961
H	-1.902487	2.655973	-2.524787
H	-3.235508	2.850419	1.534535
H	-4.151760	1.954943	-3.230164
H	-5.485613	2.141679	0.829683
H	-5.953724	1.689829	-1.556118

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	1.329482
F2	C21	1.334983
F3	C21	1.337531
F4	C21	1.337295
F5	C23	1.329079
O6	C13	1.417261
O6	N8	1.365945
O7	C18	1.204944
N8	C14	1.270986
N9	C14	1.379421
N9	C18	1.372497
N9	H37	1.010609
C10	C13	1.498494
C10	C11	1.495481
C10	C12	1.497633
C10	H30	1.084440
C11	H32	1.081756
C11	H31	1.083229
C11	C12	1.497037
C12	H33	1.083472
C12	H34	1.081682
C13	H35	1.092561
C13	H36	1.093955
C14	C15	1.484245
C15	C17	1.379958
C15	C16	1.394417
C16	C20	1.387086
C16	C21	1.503717
C17	C23	1.382543
C18	C19	1.522970
C19	H39	1.094456
C19	H38	1.090238
C19	C22	1.502870
C20	C24	1.385197
C20	H40	1.079776
C22	C26	1.390824
C22	C25	1.393467
C23	C24	1.377067
C24	H41	1.081207
C25	C27	1.384357
C25	H42	1.083731
C26	H43	1.083867
C26	C28	1.388534
C27	C29	1.388686
C27	H44	1.081952
C28	C29	1.385149
C28	H45	1.082000
C29	H46	1.081892

Total SCF energy

	Value	Units
Total Energy	-1531.64808619	Eh
Nuclear Repulsion	2918.96506751	Eh
Electronic Energy	-4450.61315369	Eh
One Electron Energy	-7907.26376101	Eh
Two Electron Energy	3456.65060732	Eh
Potential Energy	-3057.47825881	Eh
Kinetic Energy	1525.83017262	Eh
Virial Ratio	2.00381295
Dispersion correction	-0.022902548	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.85500	37.75582	-1.09919
y	-0.55705	0.56730	0.01025
z	14.53500	-14.32627	0.20873
μ [Debye]			2.84396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64808619	Eh
Final Single Point Energy	-1531.67098873
Nuclear Repulsion	2918.96506751	Eh
Dispersion correction	-0.022902548	Eh

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