tolprocarb_CONF105_gas

Title:	tolprocarb_CONF105_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399932
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_CONF105_gas
F	1.182595	-4.128860	-1.465893
F	0.798906	-6.075345	-0.607149
F	-0.790997	-4.627669	-0.776206
O	0.584513	-2.890417	0.947929
O	2.782539	-2.374190	0.792342
O	-1.198228	0.812087	1.104890
N	1.156004	-0.784032	0.639288
N	0.467139	2.330773	0.969041
C	2.023401	0.368601	0.535145
C	2.206547	0.842021	-0.916933
C	1.527707	1.482328	1.474467
C	2.682130	-0.287547	-1.824694
C	3.186693	2.010901	-0.990209
C	1.626710	-2.031445	0.784403
C	-0.824103	1.947207	0.861006
C	-1.783154	2.994734	0.407232
C	-1.591368	4.353119	0.634884
C	-2.939472	2.584105	-0.251180
C	-3.668432	4.877761	-0.483818
C	0.866464	-4.261627	0.872444
C	-2.523998	5.279532	0.195659
C	-3.858635	3.513818	-0.698500
C	-4.687674	5.873521	-0.950688
C	0.509130	-4.772142	-0.509659
H	3.003829	0.062927	0.913704
H	1.233513	1.183046	-1.288863
H	1.210151	1.032248	2.416759
H	2.361896	2.141670	1.711995
H	3.631542	-0.702528	-1.483739
H	1.963181	-1.103453	-1.875398
H	2.823995	0.081304	-2.841630
H	4.160799	1.733607	-0.580591
H	3.345343	2.314648	-2.025123
H	2.845402	2.897009	-0.451976
H	0.161718	-0.611507	0.730055
H	0.728516	3.219988	0.581609
H	-0.730512	4.706117	1.189978
H	-3.109846	1.528611	-0.414794
H	0.248852	-4.774187	1.612062
H	1.915724	-4.479765	1.080731
H	-2.360622	6.331956	0.392585
H	-4.744259	3.174542	-1.222447
H	-5.011983	5.663199	-1.969968
H	-5.576909	5.847561	-0.318250
H	-4.299431	6.890665	-0.928451

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	1.334822
F2	C24	1.338586
F3	C24	1.335009
O4	C14	1.360422
O4	C20	1.401931
O5	C14	1.205603
O6	C15	1.219814
N7	C14	1.341142
N7	C9	1.446301
N7	H35	1.013217
N8	H36	1.004552
N8	C15	1.351333
N8	C11	1.449179
C9	C11	1.538969
C9	C10	1.538246
C9	H25	1.094524
C10	C13	1.527199
C10	H26	1.096095
C10	C12	1.525167
C11	H27	1.091480
C11	H28	1.089506
C12	H31	1.091025
C12	H30	1.088651
C12	H29	1.090799
C13	H34	1.091495
C13	H33	1.090174
C13	H32	1.092502
C15	C16	1.490974
C16	C18	1.392549
C16	C17	1.390618
C17	H37	1.083425
C17	C21	1.385986
C18	H38	1.081603
C18	C22	1.381782
C19	C22	1.393774
C19	C23	1.499453
C19	C21	1.390265
C20	H40	1.091748
C20	H39	1.091420
C20	C24	1.516088
C21	H41	1.083083
C22	H42	1.083494
C23	H44	1.091508
C23	H45	1.088949
C23	H43	1.090112

Total SCF energy

	Value	Units
Total Energy	-1257.29238716	Eh
Nuclear Repulsion	2138.01750372	Eh
Electronic Energy	-3395.30989088	Eh
One Electron Energy	-5971.53436957	Eh
Two Electron Energy	2576.22447869	Eh
Potential Energy	-2509.54588441	Eh
Kinetic Energy	1252.25349725	Eh
Virial Ratio	2.00402386
Dispersion correction	-0.021203432	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.65945	-3.04222	-0.38277
y	48.34720	-45.77616	2.57105
z	-1.72573	1.90009	0.17436
μ [Debye]			6.62195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.29238716	Eh
Final Single Point Energy	-1257.3135906
Nuclear Repulsion	2138.01750372	Eh
Dispersion correction	-0.021203432	Eh

Report data

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