tolprocarb_CONF46_gas

Title:	tolprocarb_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399904
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_CONF46_gas
F	-2.835522	-3.158412	0.228893
F	-1.960109	-2.188804	-1.484776
F	-1.010791	-3.921205	-0.636257
O	0.292625	-1.567261	-0.049960
O	1.004518	-0.538147	1.819549
O	0.672062	1.621080	-1.949210
N	2.221861	-0.487759	-0.113609
N	1.335725	2.146456	0.150394
C	3.186460	0.501741	0.313327
C	4.580247	0.149680	-0.224040
C	2.734702	1.918472	-0.102689
C	5.040242	-1.207721	0.296838
C	5.607662	1.223688	0.126219
C	1.166622	-0.826878	0.658442
C	0.393884	1.876415	-0.794263
C	-1.018068	1.876559	-0.308570
C	-1.944033	1.113764	-1.010294
C	-1.445749	2.581906	0.813834
C	-3.688509	1.719989	0.551138
C	-0.897886	-1.920456	0.614726
C	-3.256942	1.028263	-0.576241
C	-2.762111	2.506846	1.231894
C	-5.106200	1.625476	1.031250
C	-1.674784	-2.803966	-0.335733
H	3.220408	0.454875	1.405401
H	4.512095	0.096892	-1.318809
H	3.317095	2.664231	0.440229
H	2.916146	2.078425	-1.165922
H	4.338638	-2.002528	0.048465
H	6.009496	-1.474686	-0.125566
H	5.148928	-1.189621	1.383559
H	6.602293	0.917212	-0.198246
H	5.398984	2.181140	-0.350617
H	5.655232	1.388528	1.205316
H	2.124560	-0.634792	-1.107343
H	1.047832	2.102263	1.114209
H	-1.626885	0.580311	-1.895463
H	-0.763354	3.223513	1.357781
H	-1.497127	-1.039557	0.862206
H	-0.704329	-2.471373	1.538754
H	-3.958888	0.415400	-1.128485
H	-3.076702	3.072988	2.100484
H	-5.531885	2.613269	1.210187
H	-5.742818	1.116045	0.309758
H	-5.167763	1.073637	1.970906

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	1.338562
F2	C24	1.334217
F3	C24	1.333951
O4	C20	1.408499
O4	C14	1.346800
O5	C14	1.207399
O6	C15	1.215106
N7	C9	1.446318
N7	H35	1.009254
N7	C14	1.350775
N8	C15	1.361016
N8	H36	1.006864
N8	C11	1.439849
C9	C11	1.544112
C9	H25	1.093606
C9	C10	1.534716
C10	H26	1.098158
C10	C12	1.524942
C10	C13	1.527009
C11	H28	1.090400
C11	H27	1.090916
C12	H29	1.088878
C12	H31	1.092292
C12	H30	1.090481
C13	H34	1.092651
C13	H33	1.089786
C13	H32	1.090182
C15	C16	1.493153
C16	C17	1.389850
C16	C18	1.392916
C17	H37	1.081055
C17	C21	1.385439
C18	C22	1.383191
C18	H38	1.083144
C19	C23	1.499763
C19	C22	1.393121
C19	C21	1.391301
C20	C24	1.512459
C20	H40	1.093070
C20	H39	1.093764
C21	H41	1.083191
C22	H42	1.083482
C23	H45	1.091453
C23	H43	1.090395
C23	H44	1.088739

Total SCF energy

	Value	Units
Total Energy	-1257.29148645	Eh
Nuclear Repulsion	2276.80711547	Eh
Electronic Energy	-3534.09860192	Eh
One Electron Energy	-6248.71888826	Eh
Two Electron Energy	2714.62028634	Eh
Potential Energy	-2509.54463596	Eh
Kinetic Energy	1252.25314951	Eh
Virial Ratio	2.00402342
Dispersion correction	-0.024722932	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.05990	-25.65640	0.40350
y	23.25031	-22.59926	0.65106
z	9.08764	-8.13992	0.94772
μ [Debye]			3.09730

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.29148645	Eh
Final Single Point Energy	-1257.31620938
Nuclear Repulsion	2276.80711547	Eh
Dispersion correction	-0.024722932	Eh

Report data

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