cyflufenamid_CONF8_gas

Title:	cyflufenamid_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402365
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_CONF8_gas
F	2.610136	1.163069	2.158028
F	0.995224	-2.771543	-1.134143
F	0.075908	-0.898185	-1.663591
F	1.631161	-1.722043	-2.895208
F	5.167052	1.113639	1.339896
O	-1.074224	-0.951274	2.067194
O	1.150586	2.304217	-0.577704
N	0.181847	-1.123072	1.543643
N	-0.226207	1.016774	0.700280
C	-2.140246	-2.812672	0.939609
C	-3.446000	-3.543570	0.870451
C	-3.299142	-2.207307	0.212869
C	-1.704148	-2.208490	2.240990
C	0.560411	-0.098562	0.891929
C	1.938416	-0.147820	0.343499
C	2.280763	-0.827095	-0.823574
C	2.930310	0.495850	1.054975
C	0.074412	2.111472	-0.071788
C	-1.079303	3.095276	-0.204653
C	3.603214	-0.853935	-1.243298
C	1.241122	-1.553508	-1.627719
C	-2.419015	2.440907	-0.400360
C	4.244637	0.473264	0.630599
C	4.588017	-0.205810	-0.518014
C	-2.674795	1.723197	-1.567263
C	-3.407032	2.504569	0.575108
C	-3.890524	1.089470	-1.754045
C	-4.627350	1.867375	0.391146
C	-4.871665	1.158940	-0.773434
H	-1.334798	-3.200601	0.326736
H	-4.046368	-3.607444	1.769917
H	-3.503572	-4.425506	0.247015
H	-3.794978	-1.353944	0.659480
H	-3.253747	-2.163538	-0.866830
H	-1.035458	-2.882223	2.784957
H	-2.568185	-2.001817	2.876943
H	-1.174036	0.920918	1.038456
H	-0.836288	3.752417	-1.039614
H	-1.088906	3.721973	0.692084
H	3.882823	-1.375449	-2.146709
H	5.619064	-0.219672	-0.843149
H	-1.912341	1.660012	-2.334780
H	-3.225571	3.061996	1.486617
H	-4.074133	0.537674	-2.666343
H	-5.387107	1.929765	1.158966
H	-5.821674	0.662622	-0.919644

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	1.328314
F2	C21	1.337046
F3	C21	1.337333
F4	C21	1.336811
F5	C23	1.328169
O6	N8	1.371617
O6	C13	1.416899
O7	C18	1.204679
N8	C14	1.271874
N9	C14	1.378213
N9	C18	1.372889
N9	H37	1.010906
C10	C13	1.499603
C10	C11	1.497995
C10	C12	1.495880
C10	H30	1.083904
C11	H31	1.083310
C11	C12	1.496523
C11	H32	1.081572
C12	H33	1.083302
C12	H34	1.081539
C13	H36	1.092570
C13	H35	1.094058
C14	C15	1.483947
C15	C17	1.379987
C15	C16	1.393081
C16	C20	1.387719
C16	C21	1.501725
C17	C23	1.381326
C18	C19	1.522032
C19	H38	1.089977
C19	C22	1.503771
C19	H39	1.094065
C20	C24	1.384175
C20	H40	1.079958
C22	C25	1.393626
C22	C26	1.389881
C23	C24	1.377811
C24	H41	1.081186
C25	H42	1.083702
C25	C27	1.383653
C26	C28	1.388897
C26	H43	1.083744
C27	C29	1.388907
C27	H44	1.081887
C28	H45	1.081975
C28	C29	1.384853
C29	H46	1.081770

Total SCF energy

	Value	Units
Total Energy	-1531.64674069	Eh
Nuclear Repulsion	2993.38082817	Eh
Electronic Energy	-4525.02756886	Eh
One Electron Energy	-8055.90304712	Eh
Two Electron Energy	3530.87547827	Eh
Potential Energy	-3057.49766358	Eh
Kinetic Energy	1525.85092289	Eh
Virial Ratio	2.00379842
Dispersion correction	-0.026277331	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.75566	40.59164	-1.16402
y	-1.38355	1.33969	-0.04386
z	3.99508	-4.15350	-0.15841
μ [Debye]			2.98807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64674069	Eh
Final Single Point Energy	-1531.67301802
Nuclear Repulsion	2993.38082817	Eh
Dispersion correction	-0.026277331	Eh

Report data

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