tolprocarb_CONF79_gas

Title:	tolprocarb_CONF79_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399882
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_CONF79_gas
F	-1.294827	-3.486167	-1.470582
F	-0.487021	-3.843637	0.490295
F	-2.615831	-3.593098	0.234673
O	-0.048248	-1.230325	-0.416051
O	0.666805	-0.880638	1.699284
O	0.923058	2.136092	-1.533953
N	2.011466	-0.491154	-0.102351
N	1.285384	2.064950	0.697352
C	3.007125	0.271540	0.617271
C	4.421962	-0.067890	0.125834
C	2.693517	1.786937	0.570590
C	5.474545	0.680347	0.939608
C	4.630279	0.165051	-1.368641
C	0.866712	-0.867300	0.509804
C	0.484006	2.122567	-0.400197
C	-0.986440	2.141344	-0.136700
C	-1.833225	1.732686	-1.165004
C	-1.550148	2.537263	1.070337
C	-3.772948	2.078242	0.237274
C	-1.303171	-1.671251	0.038983
C	-3.201685	1.694245	-0.975733
C	-2.924727	2.506999	1.250796
C	-5.259706	2.034318	0.428126
C	-1.417246	-3.164562	-0.180408
H	2.941421	-0.052342	1.657885
H	4.552589	-1.138040	0.314494
H	3.226038	2.291783	1.377908
H	3.033845	2.230502	-0.363623
H	5.323003	0.552207	2.012983
H	6.472790	0.309915	0.705562
H	5.473518	1.750914	0.726782
H	4.473514	1.205580	-1.656651
H	5.651573	-0.094033	-1.649548
H	3.974244	-0.452451	-1.983191
H	1.961314	-0.358415	-1.101233
H	0.858994	1.817969	1.575093
H	-1.405508	1.442621	-2.115196
H	-0.931395	2.904883	1.879643
H	-2.070299	-1.158367	-0.544271
H	-1.459964	-1.442255	1.094111
H	-3.841445	1.367373	-1.787310
H	-3.342184	2.829663	2.196556
H	-5.638058	1.013809	0.351451
H	-5.552848	2.421557	1.402602
H	-5.773115	2.625491	-0.331178

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	1.335277
F2	C24	1.332781
F3	C24	1.338858
O4	C20	1.405811
O4	C14	1.351350
O5	C14	1.206235
O6	C15	1.215875
N7	H35	1.008910
N7	C14	1.351548
N7	C9	1.445993
N8	C15	1.360199
N8	C11	1.440902
N8	H36	1.006597
C9	C10	1.535737
C9	H25	1.091831
C9	C11	1.548211
C10	H26	1.094476
C10	C13	1.526798
C10	C12	1.526440
C11	H28	1.088727
C11	H27	1.090968
C12	H30	1.090179
C12	H31	1.091517
C12	H29	1.091567
C13	H34	1.090579
C13	H33	1.090447
C13	H32	1.090975
C15	C16	1.493986
C16	C18	1.389769
C16	C17	1.393361
C17	C21	1.382022
C17	H37	1.081640
C18	C22	1.386704
C18	H38	1.083040
C19	C21	1.394697
C19	C23	1.499601
C19	C22	1.389438
C20	C24	1.513646
C20	H40	1.091017
C20	H39	1.091660
C21	H41	1.083880
C22	H42	1.082979
C23	H45	1.090696
C23	H44	1.088802
C23	H43	1.091086

Total SCF energy

	Value	Units
Total Energy	-1257.28984191	Eh
Nuclear Repulsion	2261.80034182	Eh
Electronic Energy	-3519.09018373	Eh
One Electron Energy	-6218.64076401	Eh
Two Electron Energy	2699.55058028	Eh
Potential Energy	-2509.54675818	Eh
Kinetic Energy	1252.25691627	Eh
Virial Ratio	2.00401908
Dispersion correction	-0.024332633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.06724	-21.10257	-0.03534
y	28.80607	-27.91331	0.89275
z	3.59756	-3.00468	0.59288
μ [Debye]			2.72550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.28984191	Eh
Final Single Point Energy	-1257.31417455
Nuclear Repulsion	2261.80034182	Eh
Dispersion correction	-0.024332633	Eh

Report data

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