tolprocarb_CONF74_gas

Title:	tolprocarb_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399885
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_CONF74_gas
F	-1.305318	-3.476983	-1.452602
F	-0.495971	-3.835322	0.507537
F	-2.625225	-3.587150	0.253314
O	-0.060124	-1.223097	-0.397304
O	0.647200	-0.839331	1.714905
O	0.931714	2.148690	-1.550522
N	1.996929	-0.476150	-0.088579
N	1.293372	2.095409	0.681050
C	2.997620	0.287569	0.622851
C	4.410533	-0.070906	0.139708
C	2.698687	1.804689	0.554503
C	5.467364	0.677609	0.947606
C	4.624880	0.142687	-1.356816
C	0.851133	-0.844649	0.525997
C	0.491862	2.142360	-0.417034
C	-0.978547	2.152487	-0.154589
C	-1.819760	1.740758	-1.182554
C	-1.546854	2.538093	1.056481
C	-3.763689	2.057323	0.220349
C	-1.314625	-1.663550	0.059171
C	-3.190227	1.687445	-0.992653
C	-2.918118	2.492501	1.237268
C	-5.246238	1.989627	0.434636
C	-1.427447	-3.156707	-0.161989
H	2.925828	-0.021394	1.667682
H	4.531030	-1.139846	0.341425
H	3.238723	2.316737	1.352166
H	3.039298	2.231020	-0.387540
H	6.463044	0.295363	0.722082
H	5.476521	1.745186	0.720604
H	5.310816	0.565171	2.022035
H	3.962029	-0.472399	-1.966534
H	4.482275	1.182201	-1.655533
H	5.643267	-0.132533	-1.632827
H	1.950180	-0.359679	-1.089574
H	0.867228	1.856477	1.561084
H	-1.389915	1.459705	-2.134368
H	-0.931272	2.909041	1.866699
H	-2.083535	-1.150511	-0.521748
H	-1.469261	-1.436311	1.115021
H	-3.826731	1.358547	-1.805405
H	-3.338689	2.807684	2.184575
H	-5.629515	2.917202	0.860534
H	-5.779146	1.807710	-0.497367
H	-5.508024	1.185906	1.124963

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	1.335355
F2	C24	1.332828
F3	C24	1.338817
O4	C20	1.405753
O4	C14	1.351332
O5	C14	1.206283
O6	C15	1.215856
N7	H35	1.008832
N7	C14	1.351423
N7	C9	1.445954
N8	C15	1.360298
N8	C11	1.440640
N8	H36	1.006552
C9	C10	1.535661
C9	H25	1.091918
C9	C11	1.547800
C10	H26	1.094460
C10	C13	1.526811
C10	C12	1.526390
C11	H28	1.088678
C11	H27	1.090916
C12	H29	1.090115
C12	H30	1.091483
C12	H31	1.091580
C13	H32	1.090623
C13	H34	1.090431
C13	H33	1.090943
C15	C16	1.493681
C16	C17	1.390637
C16	C18	1.392248
C17	C21	1.384588
C17	H37	1.081530
C18	H38	1.083050
C18	C22	1.383881
C19	C21	1.391777
C19	C23	1.499484
C19	C22	1.392298
C20	C24	1.513657
C20	H40	1.091040
C20	H39	1.091741
C21	H41	1.083456
C22	H42	1.083333
C23	H43	1.090269
C23	H44	1.088905
C23	H45	1.091353

Total SCF energy

	Value	Units
Total Energy	-1257.28985595	Eh
Nuclear Repulsion	2262.96158848	Eh
Electronic Energy	-3520.25144443	Eh
One Electron Energy	-6220.96202158	Eh
Two Electron Energy	2700.71057715	Eh
Potential Energy	-2509.55087796	Eh
Kinetic Energy	1252.26102201	Eh
Virial Ratio	2.00401580
Dispersion correction	-0.024363651	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.14373	-21.17089	-0.02716
y	28.55922	-27.68848	0.87074
z	3.57824	-2.95794	0.62030
μ [Debye]			2.71829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.28985595	Eh
Final Single Point Energy	-1257.3142196
Nuclear Repulsion	2262.96158848	Eh
Dispersion correction	-0.024363651	Eh

Report data

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