tolprocarb_CONF135_gas

Title:	tolprocarb_CONF135_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399927
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H21F3N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
tolprocarb_CONF135_gas
F	0.447003	-4.536722	1.590448
F	-1.085005	-4.925483	0.132772
F	0.543322	-6.319550	0.372646
O	0.745106	-2.928069	-0.660624
O	2.753586	-2.465447	0.272203
O	-1.254191	0.697352	-0.068530
N	1.183019	-0.849268	-0.063402
N	0.197057	2.045308	1.014600
C	1.930402	0.244283	0.516849
C	2.567212	1.159194	-0.541985
C	1.061083	1.004980	1.534988
C	3.380114	0.360980	-1.555651
C	3.455369	2.213370	0.115956
C	1.666390	-2.100449	-0.101271
C	-0.924628	1.812515	0.298643
C	-1.747340	3.010213	-0.037469
C	-2.539193	2.965030	-1.180874
C	-1.786532	4.151769	0.757536
C	-3.359703	5.198425	-0.748930
C	1.043615	-4.298336	-0.686356
C	-3.322270	4.048609	-1.534115
C	-2.583380	5.228477	0.405272
C	-4.241174	6.353790	-1.117958
C	0.226094	-5.018605	0.366751
H	2.742462	-0.207936	1.093747
H	1.764388	1.670701	-1.084798
H	0.461501	0.280654	2.089875
H	1.713408	1.486989	2.262295
H	4.171963	-0.212505	-1.071250
H	2.758486	-0.335845	-2.115282
H	3.847141	1.031543	-2.278486
H	3.937607	2.836647	-0.637519
H	2.909250	2.886847	0.778709
H	4.247290	1.744410	0.704838
H	0.217061	-0.673148	-0.311725
H	0.494912	2.997656	1.127942
H	-2.535401	2.074487	-1.794737
H	-1.224383	4.201481	1.682366
H	2.104257	-4.490638	-0.514680
H	0.772425	-4.686982	-1.669971
H	-3.919423	3.999606	-2.436687
H	-2.606741	6.103391	1.043571
H	-3.838250	7.300092	-0.758963
H	-4.367990	6.432718	-2.197064
H	-5.235555	6.237594	-0.682381

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	C24	1.333584
F2	C24	1.335065
F3	C24	1.339077
O4	C20	1.402641
O4	C14	1.358895
O5	C14	1.206110
O6	C15	1.219433
N7	C9	1.446073
N7	C14	1.341840
N7	H35	1.012797
N8	H36	1.004256
N8	C15	1.350912
N8	C11	1.449009
C9	C11	1.539799
C9	C10	1.537439
C9	H25	1.093963
C10	C13	1.527415
C10	C12	1.524950
C10	H26	1.095816
C11	H28	1.089420
C11	H27	1.091809
C12	H31	1.090990
C12	H29	1.091125
C12	H30	1.088657
C13	H33	1.091356
C13	H34	1.092632
C13	H32	1.090299
C15	C16	1.491411
C16	C17	1.391563
C16	C18	1.391661
C17	H37	1.081623
C17	C21	1.382799
C18	H38	1.083417
C18	C22	1.385048
C19	C21	1.392837
C19	C23	1.499347
C19	C22	1.391317
C20	H39	1.091519
C20	H40	1.091828
C20	C24	1.515309
C21	H41	1.083342
C22	H42	1.083257
C23	H45	1.091798
C23	H43	1.089363
C23	H44	1.089395

Total SCF energy

	Value	Units
Total Energy	-1257.29259011	Eh
Nuclear Repulsion	2121.11482422	Eh
Electronic Energy	-3378.40741433	Eh
One Electron Energy	-5937.71274818	Eh
Two Electron Energy	2559.30533385	Eh
Potential Energy	-2509.54495180	Eh
Kinetic Energy	1252.25236169	Eh
Virial Ratio	2.00402493
Dispersion correction	-0.020843638	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.03354	-8.19089	-0.15735
y	52.76644	-50.03917	2.72727
z	-8.14131	7.88022	-0.26109
μ [Debye]			6.97534

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.29259011	Eh
Final Single Point Energy	-1257.31343375
Nuclear Repulsion	2121.11482422	Eh
Dispersion correction	-0.020843638	Eh

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