cyflufenamid_CONF152_gas

Title:	cyflufenamid_CONF152_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402431
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_CONF152_gas
F	1.273269	0.697734	1.880083
F	1.076864	-0.950968	-2.874642
F	3.065291	-1.690772	-3.228864
F	1.681102	-2.854018	-2.075387
F	3.906321	0.914297	2.352017
O	-1.661060	-1.690857	-0.058667
O	1.059485	1.977461	-1.309958
N	-0.297970	-1.672963	0.055031
N	-0.570622	0.545908	-0.625858
C	-2.044485	-2.620982	2.150769
C	-2.925040	-1.641271	2.860131
C	-3.136213	-3.110113	3.052373
C	-2.183711	-2.790342	0.667419
C	0.191786	-0.545678	-0.269077
C	1.663798	-0.419848	-0.139424
C	2.577681	-0.926562	-1.061093
C	2.137896	0.200141	0.998779
C	-0.104593	1.744035	-1.104026
C	-1.198110	2.762531	-1.400287
C	3.937767	-0.802866	-0.820094
C	2.096209	-1.607826	-2.311798
C	-2.418868	2.657872	-0.530639
C	3.494021	0.318549	1.237752
C	4.400052	-0.181494	0.329061
C	-3.609859	2.130915	-1.018396
C	-2.359069	3.052872	0.804328
C	-4.718278	1.997217	-0.192685
C	-3.462666	2.921594	1.629844
C	-4.646490	2.391808	1.133332
H	-1.030719	-2.718522	2.522761
H	-3.649722	-1.089232	2.273914
H	-2.498625	-1.070846	3.674367
H	-4.010222	-3.564692	2.601896
H	-2.854381	-3.554276	3.997622
H	-3.237378	-2.834649	0.382710
H	-1.702328	-3.713846	0.332217
H	-1.565396	0.439933	-0.482255
H	-1.468941	2.642605	-2.453586
H	-0.737109	3.747087	-1.315624
H	4.658385	-1.182917	-1.528761
H	5.459693	-0.081190	0.519245
H	-3.673805	1.823121	-2.055551
H	-1.437040	3.462472	1.200015
H	-5.637515	1.587026	-0.589318
H	-3.400308	3.233315	2.663902
H	-5.508934	2.291351	1.778682

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	1.331118
F2	C21	1.336907
F3	C21	1.336791
F4	C21	1.334615
F5	C23	1.329095
O6	C13	1.417474
O6	N8	1.367941
O7	C18	1.204979
N8	C14	1.271093
N9	C18	1.371618
N9	C14	1.378448
N9	H37	1.010657
C10	C13	1.499465
C10	C11	1.496130
C10	C12	1.498002
C10	H30	1.084257
C11	H31	1.083310
C11	H32	1.081755
C11	C12	1.496345
C12	H33	1.083265
C12	H34	1.081760
C13	H35	1.092354
C13	H36	1.094052
C14	C15	1.483058
C15	C16	1.393347
C15	C17	1.380095
C16	C20	1.386800
C16	C21	1.503396
C17	C23	1.382101
C18	C19	1.523445
C19	H39	1.090431
C19	C22	1.502495
C19	H38	1.094153
C20	C24	1.385773
C20	H40	1.079786
C22	C25	1.390701
C22	C26	1.393463
C23	C24	1.377191
C24	H41	1.081235
C25	C27	1.388620
C25	H42	1.083751
C26	H43	1.083733
C26	C28	1.384427
C27	C29	1.385344
C27	H44	1.081929
C28	H45	1.081820
C28	C29	1.388754
C29	H46	1.081840

Total SCF energy

	Value	Units
Total Energy	-1531.64741221	Eh
Nuclear Repulsion	2940.43092284	Eh
Electronic Energy	-4472.07833505	Eh
One Electron Energy	-7950.15178842	Eh
Two Electron Energy	3478.07345338	Eh
Potential Energy	-3057.48513890	Eh
Kinetic Energy	1525.83772669	Eh
Virial Ratio	2.00380754
Dispersion correction	-0.023892550	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.69478	39.58246	-1.11232
y	3.57651	-3.39155	0.18496
z	16.84248	-16.31597	0.52651
μ [Debye]			3.16316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64741221	Eh
Final Single Point Energy	-1531.67130476
Nuclear Repulsion	2940.43092284	Eh
Dispersion correction	-0.023892550	Eh

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