tolprocarb_CONF8_gas

Title:	tolprocarb_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399881
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_CONF8_gas
F	-0.809828	-3.973164	-1.255777
F	0.197484	-3.875206	0.639259
F	-1.946263	-4.142332	0.571538
O	-0.010849	-1.361926	-0.503034
O	0.752481	-0.880638	1.570468
O	0.700550	2.142923	-1.675268
N	1.964182	-0.388314	-0.294982
N	1.151009	2.126699	0.540421
C	2.958892	0.416512	0.375973
C	4.343554	0.182447	-0.239136
C	2.562980	1.912074	0.361589
C	4.733508	-1.290498	-0.173545
C	5.404090	1.039508	0.447562
C	0.898524	-0.873492	0.373340
C	0.306931	2.156586	-0.524709
C	-1.149910	2.190856	-0.200966
C	-1.658742	2.671077	1.001277
C	-2.041087	1.728843	-1.165210
C	-3.918563	2.200025	0.283811
C	-1.131748	-2.016088	0.034501
C	-3.023775	2.674885	1.236961
C	-3.402240	1.725193	-0.919757
C	-5.397987	2.236425	0.526889
C	-0.912982	-3.516380	-0.004830
H	2.986828	0.072779	1.413073
H	4.296986	0.485039	-1.293775
H	3.098911	2.439854	1.151508
H	2.852789	2.368090	-0.585441
H	4.023654	-1.928232	-0.697642
H	5.715741	-1.449253	-0.620073
H	4.782267	-1.634579	0.861797
H	6.390808	0.826276	0.036100
H	5.231623	2.108500	0.323435
H	5.445769	0.828018	1.518679
H	1.875447	-0.281660	-1.294613
H	0.766244	1.887582	1.439265
H	-1.000233	3.077247	1.759176
H	-1.656349	1.372812	-2.111313
H	-1.992581	-1.758577	-0.584553
H	-1.335395	-1.704798	1.060335
H	-3.398979	3.061251	2.176762
H	-4.078593	1.354452	-1.680897
H	-5.832031	3.160533	0.140069
H	-5.907296	1.409425	0.033141
H	-5.633934	2.187373	1.589235

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	1.335725
F2	C24	1.332945
F3	C24	1.338539
O4	C20	1.404737
O4	C14	1.354090
O5	C14	1.206024
O6	C15	1.216104
N7	H35	1.009213
N7	C9	1.444775
N7	C14	1.348213
N8	C15	1.359361
N8	H36	1.006549
N8	C11	1.439343
C9	H25	1.092936
C9	C10	1.533113
C9	C11	1.547145
C10	H26	1.098178
C10	C12	1.525101
C10	C13	1.526710
C11	H28	1.090324
C11	H27	1.090755
C12	H31	1.092109
C12	H29	1.088703
C12	H30	1.090583
C13	H34	1.092592
C13	H33	1.089907
C13	H32	1.090129
C15	C16	1.492772
C16	C17	1.391011
C16	C18	1.391912
C17	C21	1.385235
C17	H37	1.083060
C18	C22	1.383112
C18	H38	1.081616
C19	C22	1.393065
C19	C23	1.499702
C19	C21	1.390911
C20	C24	1.516668
C20	H40	1.091196
C20	H39	1.091134
C21	H41	1.083182
C22	H42	1.083622
C23	H43	1.091787
C23	H45	1.089337
C23	H44	1.089547

Total SCF energy

	Value	Units
Total Energy	-1257.29155834	Eh
Nuclear Repulsion	2238.53143221	Eh
Electronic Energy	-3495.82299055	Eh
One Electron Energy	-6172.25114707	Eh
Two Electron Energy	2676.42815652	Eh
Potential Energy	-2509.55116721	Eh
Kinetic Energy	1252.25960887	Eh
Virial Ratio	2.00401830
Dispersion correction	-0.023113843	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.14465	-17.34285	-0.19820
y	29.15011	-28.22674	0.92337
z	3.67052	-3.15547	0.51505
μ [Debye]			2.73426

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.29155834	Eh
Final Single Point Energy	-1257.31467218
Nuclear Repulsion	2238.53143221	Eh
Dispersion correction	-0.023113843	Eh

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