cyflufenamid_CONF277_gas

Title:	cyflufenamid_CONF277_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402399
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_CONF277_gas
F	1.695042	1.377002	1.771390
F	1.819214	-3.094047	-1.214032
F	0.991004	-1.443625	-2.319870
F	2.960200	-2.167058	-2.776842
F	4.356585	1.715551	1.852800
O	-1.344541	-1.538973	0.792440
O	1.028072	1.887522	-1.433561
N	0.017475	-1.479351	0.720175
N	-0.432595	0.587996	-0.271056
C	-3.243578	-2.757646	1.546337
C	-4.028855	-1.527317	1.873247
C	-4.155652	-2.163065	0.519890
C	-1.747660	-2.748819	1.402328
C	0.416506	-0.406995	0.164613
C	1.886491	-0.230691	0.081636
C	2.705442	-0.953639	-0.783639
C	2.468776	0.666099	0.955374
C	-0.088343	1.674517	-1.032815
C	-1.246309	2.606242	-1.373589
C	4.080746	-0.776639	-0.739772
C	2.113439	-1.918603	-1.772424
C	-2.500248	2.428252	-0.567557
C	3.838602	0.843984	0.993221
C	4.651327	0.117804	0.150740
C	-2.610257	2.997251	0.699237
C	-3.554158	1.653662	-1.044750
C	-3.745954	2.798711	1.468051
C	-4.690904	1.450180	-0.275931
C	-4.789191	2.023116	0.982384
H	-3.590146	-3.676400	2.008664
H	-3.510866	-0.579494	1.937210
H	-4.855628	-1.622002	2.565335
H	-3.716835	-1.644639	-0.322469
H	-5.067591	-2.695276	0.281750
H	-1.422180	-3.598442	0.792092
H	-1.275652	-2.844780	2.385790
H	-1.402271	0.477325	-0.011156
H	-1.451444	2.467612	-2.438775
H	-0.859537	3.622094	-1.276507
H	4.726962	-1.327747	-1.406768
H	5.722590	0.259765	0.186050
H	-1.796569	3.598346	1.087664
H	-3.484120	1.203840	-2.028357
H	-3.816172	3.249307	2.449257
H	-5.497404	0.839041	-0.658147
H	-5.674021	1.863667	1.583928

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	1.330387
F2	C21	1.334181
F3	C21	1.336099
F4	C21	1.337008
F5	C23	1.329215
O6	N8	1.365234
O6	C13	1.413575
O7	C18	1.205135
N8	C14	1.271936
N9	C18	1.370881
N9	C14	1.378690
N9	H37	1.009984
C10	C13	1.502860
C10	H30	1.085341
C10	C11	1.495740
C10	C12	1.496329
C11	H32	1.082361
C11	H31	1.082022
C11	C12	1.500609
C12	H33	1.082079
C12	H34	1.082401
C13	H35	1.095529
C13	H36	1.095079
C14	C15	1.482843
C15	C16	1.393569
C15	C17	1.380835
C16	C20	1.387341
C16	C21	1.503103
C17	C23	1.381846
C18	C19	1.524836
C19	H39	1.091317
C19	H38	1.093581
C19	C22	1.501243
C20	C24	1.385136
C20	H40	1.079907
C22	C25	1.393065
C22	C26	1.392275
C23	C24	1.377546
C24	H41	1.081205
C25	H42	1.083641
C25	C27	1.385749
C26	H43	1.083849
C26	C28	1.387328
C27	H44	1.082004
C27	C29	1.387719
C28	H45	1.081676
C28	C29	1.386100
C29	H46	1.081759

Total SCF energy

	Value	Units
Total Energy	-1531.64552397	Eh
Nuclear Repulsion	2952.57606274	Eh
Electronic Energy	-4484.22158671	Eh
One Electron Energy	-7974.30363580	Eh
Two Electron Energy	3490.08204910	Eh
Potential Energy	-3057.47629636	Eh
Kinetic Energy	1525.83077239	Eh
Virial Ratio	2.00381088
Dispersion correction	-0.025705514	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.79489	44.60481	-1.19008
y	3.14525	-3.06686	0.07838
z	9.41946	-9.03232	0.38714
μ [Debye]			3.18720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64552397	Eh
Final Single Point Energy	-1531.67122948
Nuclear Repulsion	2952.57606274	Eh
Dispersion correction	-0.025705514	Eh

Report data

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