cyflufenamid_CONF159_gas

Title:	cyflufenamid_CONF159_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402430
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_CONF159_gas
F	1.670385	0.301446	2.243475
F	0.879215	-2.393860	-2.119733
F	0.694996	-0.348501	-2.745887
F	2.390017	-1.512242	-3.368001
F	4.350101	0.242686	2.280549
O	-1.772890	-1.379931	0.534975
O	1.168637	2.149885	-0.682072
N	-0.409250	-1.470887	0.514201
N	-0.558488	0.728162	-0.270406
C	-2.162652	-2.131403	2.807574
C	-2.050678	-3.279529	3.766177
C	-0.864012	-2.411059	3.497133
C	-2.308988	-2.413628	1.342997
C	0.139368	-0.403888	0.097644
C	1.621823	-0.435158	0.022245
C	2.324997	-0.840215	-1.112635
C	2.326382	-0.080441	1.152911
C	-0.013129	1.912568	-0.692458
C	-1.015940	2.924779	-1.231552
C	3.710485	-0.858829	-1.094717
C	1.572990	-1.274904	-2.338910
C	-2.457795	2.697177	-0.882053
C	3.709682	-0.105614	1.169320
C	4.406823	-0.488121	0.045843
C	-3.302618	2.004740	-1.745122
C	-2.968575	3.149100	0.332209
C	-4.627793	1.772909	-1.406282
C	-4.292182	2.920913	0.672650
C	-5.126040	2.232332	-0.196908
H	-2.717010	-1.266359	3.156979
H	-2.047233	-4.284242	3.360806
H	-2.551507	-3.197581	4.721423
H	-0.055691	-2.816488	2.903580
H	-0.542374	-1.721790	4.266339
H	-3.362066	-2.471970	1.061597
H	-1.835962	-3.366607	1.082700
H	-1.565046	0.645164	-0.242983
H	-0.885076	2.923587	-2.317667
H	-0.680355	3.905981	-0.892889
H	4.269277	-1.164169	-1.966622
H	5.487833	-0.498896	0.064841
H	-2.920324	1.645015	-2.693221
H	-2.322947	3.687250	1.016078
H	-5.271410	1.235968	-2.090337
H	-4.674310	3.284129	1.617489
H	-6.160551	2.057160	0.066720

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	1.328721
F2	C21	1.334700
F3	C21	1.339674
F4	C21	1.335249
F5	C23	1.329014
O6	C13	1.417332
O6	N8	1.366828
O7	C18	1.205404
N8	C14	1.270035
N9	C14	1.379855
N9	C18	1.370533
N9	H37	1.010346
C10	C12	1.496718
C10	C13	1.498683
C10	C11	1.499884
C10	H30	1.085218
C11	C12	1.494925
C11	H31	1.083414
C11	H32	1.081684
C12	H33	1.081693
C12	H34	1.081767
C13	H36	1.095298
C13	H35	1.091587
C14	C15	1.484701
C15	C17	1.378635
C15	C16	1.395162
C16	C20	1.385729
C16	C21	1.502737
C17	C23	1.383626
C18	C19	1.523425
C19	C22	1.500966
C19	H38	1.093971
C19	H39	1.090902
C20	C24	1.386791
C20	H40	1.079676
C22	C25	1.392150
C22	C26	1.392682
C23	C24	1.376415
C24	H41	1.081231
C25	H42	1.083717
C25	C27	1.387316
C26	C28	1.385606
C26	H43	1.083567
C27	C29	1.386328
C27	H44	1.081887
C28	C29	1.387658
C28	H45	1.081974
C29	H46	1.081849

Total SCF energy

	Value	Units
Total Energy	-1531.64650148	Eh
Nuclear Repulsion	2941.85723372	Eh
Electronic Energy	-4473.50373520	Eh
One Electron Energy	-7953.07799278	Eh
Two Electron Energy	3479.57425758	Eh
Potential Energy	-3057.49507847	Eh
Kinetic Energy	1525.84857699	Eh
Virial Ratio	2.00379980
Dispersion correction	-0.023851469	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.42755	34.33009	-1.09746
y	2.43760	-2.29612	0.14148
z	15.89655	-15.79587	0.10068
μ [Debye]			2.82422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64650148	Eh
Final Single Point Energy	-1531.67035295
Nuclear Repulsion	2941.85723372	Eh
Dispersion correction	-0.023851469	Eh

Report data

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