tolprocarb_CONF19_gas

Title:	tolprocarb_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399919
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_CONF19_gas
F	-1.538648	-1.329707	0.876286
F	-1.952974	-1.994518	-1.127261
F	-2.334125	-3.309621	0.539979
O	0.807105	-2.007657	-0.516923
O	1.521553	-1.560604	1.580929
O	0.691124	1.785286	-1.755355
N	2.339140	-0.440904	-0.230159
N	1.083743	1.987731	0.459657
C	3.105220	0.540980	0.502063
C	4.599153	0.490656	0.146889
C	2.515475	1.949940	0.317982
C	4.861441	0.609176	-1.351914
C	5.241743	-0.775442	0.701465
C	1.553738	-1.339552	0.397255
C	0.264351	1.856419	-0.617533
C	-1.196315	1.797335	-0.326448
C	-2.024945	1.229081	-1.285736
C	-1.768576	2.282096	0.847531
C	-3.961941	1.582432	0.114584
C	-0.095767	-2.968664	-0.032946
C	-3.385600	1.115661	-1.061137
C	-3.130413	2.175041	1.062007
C	-5.437096	1.470544	0.358241
C	-1.491483	-2.382858	0.064434
H	3.007721	0.275609	1.556971
H	5.064058	1.351791	0.642280
H	2.968107	2.616762	1.055519
H	2.760426	2.352432	-0.663627
H	4.405203	1.493189	-1.798982
H	5.932625	0.669411	-1.545642
H	4.489878	-0.265904	-1.888101
H	6.311520	-0.796576	0.489860
H	5.115067	-0.852417	1.782075
H	4.799686	-1.666389	0.253119
H	2.152442	-0.259589	-1.205256
H	0.704111	1.794605	1.371003
H	-1.594079	0.865247	-2.208070
H	-1.164239	2.776343	1.598443
H	0.199595	-3.355204	0.944109
H	-0.108950	-3.793808	-0.746983
H	-4.010409	0.651792	-1.814416
H	-3.556031	2.562800	1.979825
H	-5.929160	0.888174	-0.419192
H	-5.646923	0.990560	1.314710
H	-5.908752	2.454405	0.380335

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	1.330585
F2	C24	1.335634
F3	C24	1.339805
O4	C14	1.356299
O4	C20	1.404616
O5	C14	1.204568
O6	C15	1.217306
N7	C14	1.348359
N7	H35	1.009230
N7	C9	1.444688
N8	H36	1.005967
N8	C11	1.439221
N8	C15	1.359774
C9	C10	1.536397
C9	C11	1.538458
C9	H25	1.092135
C10	C12	1.526189
C10	H26	1.096860
C10	C13	1.524297
C11	H28	1.088833
C11	H27	1.092469
C12	H29	1.090643
C12	H30	1.090227
C12	H31	1.091476
C13	H33	1.090729
C13	H32	1.090709
C13	H34	1.090970
C15	C16	1.490559
C16	C17	1.389163
C16	C18	1.393091
C17	C21	1.383724
C17	H37	1.081074
C18	H38	1.083223
C18	C22	1.382773
C19	C21	1.390095
C19	C23	1.499323
C19	C22	1.392923
C20	C24	1.516798
C20	H39	1.091462
C20	H40	1.091277
C21	H41	1.083047
C22	H42	1.083466
C23	H45	1.091297
C23	H44	1.090525
C23	H43	1.088891

Total SCF energy

	Value	Units
Total Energy	-1257.29128461	Eh
Nuclear Repulsion	2297.42923717	Eh
Electronic Energy	-3554.72052177	Eh
One Electron Energy	-6290.57879151	Eh
Two Electron Energy	2735.85826973	Eh
Potential Energy	-2509.55805421	Eh
Kinetic Energy	1252.26676960	Eh
Virial Ratio	2.00401234
Dispersion correction	-0.024091046	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.14287	-23.85915	0.28372
y	16.52832	-16.39907	0.12925
z	0.89294	-0.38204	0.51090
μ [Debye]			1.52132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.29128461	Eh
Final Single Point Energy	-1257.31537565
Nuclear Repulsion	2297.42923717	Eh
Dispersion correction	-0.024091046	Eh

Report data

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