A17

Title:	A17
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484511
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H17O2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

35
A17
C	-0.879645	-2.234815	0.077461
C	0.545689	-2.319689	-0.128482
C	1.316211	-1.249108	0.200366
C	0.734303	-0.047418	0.739352
C	-0.674828	0.001146	0.922765
C	-1.464415	-1.063688	0.604543
H	2.390018	-1.282527	0.065604
H	-1.121835	0.913497	1.300669
H	-2.534330	-1.008845	0.744716
C	1.618675	0.836655	1.679636
H	1.071714	1.294260	2.492800
H	2.552643	0.367791	1.959292
H	2.247125	1.135117	-0.367373
C	0.596536	2.517149	-0.007802
C	0.154903	2.666590	-1.322507
C	0.247624	3.469154	0.945038
C	-0.640368	3.744927	-1.674382
H	0.435450	1.932245	-2.071330
C	-0.548205	4.552432	0.590526
H	0.613109	3.388442	1.962625
C	-0.996492	4.688542	-0.715521
H	-0.979276	3.855341	-2.697896
H	-0.808233	5.295284	1.335620
H	-1.614438	5.535100	-0.991476
C	1.450065	1.347589	0.336006
O	-1.548815	-3.300005	-0.264732
C	-2.982404	-3.339396	-0.102376
H	-3.243209	-3.219033	0.949974
H	-3.449248	-2.566543	-0.714574
H	-3.277671	-4.324370	-0.451949
O	0.964253	-3.486963	-0.637240
C	2.366824	-3.638361	-0.858070
H	2.726306	-2.898297	-1.579163
H	2.917396	-3.549897	0.083089
H	2.495115	-4.638049	-1.264772

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C6	1.411138
C1	O26	1.303654
C1	C2	1.442634
C2	C3	1.359408
C2	O31	1.340358
C3	C4	1.439855
C3	H7	1.082746
C4	C10	1.564555
C4	C25	1.618965
C4	C5	1.421847
C5	H8	1.083979
C5	C6	1.363299
C6	H9	1.080451
C10	H11	1.081575
C10	H12	1.081821
C10	C25	1.447351
H13	C25	1.084062
C14	C16	1.391387
C14	C25	1.488149
C14	C15	1.394927
C15	C17	1.385310
C15	H18	1.085682
C16	H20	1.084240
C16	C19	1.390149
C17	C21	1.391635
C17	H22	1.083804
C19	C21	1.387532
C19	H23	1.083794
C21	H24	1.083821
O26	C27	1.443291
C27	H29	1.090886
C27	H30	1.086074
C27	H28	1.090847
O31	C32	1.427898
C32	H35	1.086849
C32	H33	1.094028
C32	H34	1.093954

Total SCF energy

	Value	Units
Total Energy	-770.61277315869256	Eh
Nuclear Repulsion	1252.95533927278507	Eh
Electronic Energy	-2023.56812487296520	Eh
One Electron Energy	-3512.68427914839367	Eh
Two Electron Energy	1489.11615427542847	Eh
Potential Energy	-1537.57795006632387	Eh
Kinetic Energy	766.96517690763119	Eh
Virial Ratio	2.00475588248448

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.305561065	-0.482670825	-0.177109760
y	-0.609212372	-0.302591424	-0.911803796
z	0.577655351	-0.030784054	0.546871296
μ [Debye]			2.739749632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-770.61277316	Eh
Dispersion correction	-0.0769435	Eh
Final Single Point Energy	-770.69111087	Eh
Nuclear Repulsion	1252.95533927	Eh
Zero point vibrational energy	0.29571479	Eh


Total enthalpy	-770.378316	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02315589	Eh
Rotational entropy	0.01589299	Eh
Translational entropy	0.02011885	Eh
Final entropy	0.05916773	Eh
Final Gibbs free energy	-770.43748373	Eh

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