tolprocarb_CONF48_gas

Title:	tolprocarb_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399902
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_CONF48_gas
F	-2.793338	-3.061054	0.153834
F	-1.952331	-1.761548	-1.348869
F	-1.103520	-3.710443	-1.020856
O	0.436015	-1.680218	-0.017577
O	1.164375	-0.667229	1.855583
O	0.601622	1.476627	-1.954778
N	2.307616	-0.517034	-0.118524
N	1.315832	2.084214	0.097444
C	3.231018	0.518897	0.284450
C	4.640534	0.211823	-0.239069
C	2.715691	1.898330	-0.178523
C	5.141497	-1.125005	0.297149
C	5.626113	1.323836	0.112077
C	1.296634	-0.918355	0.681628
C	0.351702	1.743600	-0.794796
C	-1.050353	1.716291	-0.276999
C	-1.373049	1.566737	1.068260
C	-2.086736	1.775695	-1.206024
C	-3.735125	1.573307	0.550989
C	-0.738076	-2.078138	0.648132
C	-2.698139	1.495520	1.472455
C	-3.404086	1.715315	-0.795759
C	-5.169562	1.500419	0.981291
C	-1.649142	-2.655573	-0.411381
H	3.260930	0.505220	1.377353
H	4.584218	0.146780	-1.333759
H	3.277650	2.691056	0.316471
H	2.870218	2.017158	-1.251866
H	4.476393	-1.946446	0.036058
H	6.129150	-1.355602	-0.103510
H	5.225374	-1.100268	1.385884
H	5.654802	1.499839	1.190069
H	6.634625	1.049490	-0.197830
H	5.390138	2.269247	-0.376068
H	2.180136	-0.656568	-1.110207
H	1.054001	2.292979	1.044205
H	-0.604912	1.448419	1.822330
H	-1.847374	1.864105	-2.256809
H	-1.241687	-1.235502	1.128324
H	-0.536835	-2.835700	1.410609
H	-2.923916	1.366148	2.523924
H	-4.193643	1.768130	-1.535964
H	-5.694805	2.430702	0.759408
H	-5.698501	0.700414	0.461925
H	-5.261502	1.318283	2.050940

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	1.339055
F2	C24	1.330447
F3	C24	1.334883
O4	C14	1.345358
O4	C20	1.407124
O5	C14	1.207778
O6	C15	1.216262
N7	C9	1.445065
N7	H35	1.009533
N7	C14	1.350328
N8	H36	1.004238
N8	C11	1.438859
N8	C15	1.357077
C9	C11	1.543613
C9	H25	1.093398
C9	C10	1.534634
C10	H26	1.098066
C10	C12	1.524993
C10	C13	1.526841
C11	H28	1.090900
C11	H27	1.090519
C12	H29	1.088714
C12	H31	1.092241
C12	H30	1.090487
C13	H32	1.092642
C13	H34	1.089849
C13	H33	1.090140
C15	C16	1.494864
C16	C17	1.391482
C16	C18	1.393092
C17	C21	1.387195
C17	H37	1.082892
C18	H38	1.081323
C18	C22	1.381077
C19	C21	1.389421
C19	C23	1.499361
C19	C22	1.394089
C20	H39	1.092815
C20	H40	1.093512
C20	C24	1.511966
C21	H41	1.083189
C22	H42	1.083556
C23	H43	1.091118
C23	H45	1.088933
C23	H44	1.090654

Total SCF energy

	Value	Units
Total Energy	-1257.29107450	Eh
Nuclear Repulsion	2285.41377030	Eh
Electronic Energy	-3542.70484480	Eh
One Electron Energy	-6266.20998057	Eh
Two Electron Energy	2723.50513577	Eh
Potential Energy	-2509.55302854	Eh
Kinetic Energy	1252.26195404	Eh
Virial Ratio	2.00401603
Dispersion correction	-0.024719749	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.26289	-25.85519	0.40770
y	22.06711	-21.34882	0.71828
z	9.45405	-8.57007	0.88398
μ [Debye]			3.07501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.2910745	Eh
Final Single Point Energy	-1257.31579425
Nuclear Repulsion	2285.4137703	Eh
Dispersion correction	-0.024719749	Eh

Report data

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