B17

Title:	B17
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484535
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
B17
C	-0.027886	-2.873120	-0.525776
C	-0.016722	-2.438586	0.849412
C	0.397565	-1.173049	1.128833
C	0.817515	-0.276714	0.083970
C	0.789356	-0.737694	-1.266169
C	0.377786	-2.002613	-1.563108
H	0.418523	-0.812698	2.148915
H	1.099087	-0.080021	-2.067398
H	0.362232	-2.344193	-2.588150
C	1.232663	0.985941	0.414471
H	1.219414	1.245818	1.471635
H	2.583855	2.504057	-0.130893
H	1.757346	1.784582	-1.518963
C	0.545321	3.153815	-0.347675
C	-0.694331	2.946103	-0.946853
C	0.766575	4.308393	0.395750
C	-1.697700	3.896761	-0.823577
H	-0.875692	2.042464	-1.521540
C	-0.238946	5.257783	0.521913
H	1.731511	4.476755	0.863147
C	-1.470643	5.053233	-0.087296
H	-2.656679	3.736037	-1.302442
H	-0.057294	6.161820	1.091482
H	-2.253294	5.796702	0.009262
C	1.633514	2.093535	-0.482652
O	-0.432083	-4.097420	-0.713376
C	-0.483325	-4.652412	-2.045133
H	-1.179892	-4.082182	-2.661201
H	0.515113	-4.662114	-2.484337
H	-0.844731	-5.667860	-1.911975
O	-0.429917	-3.362543	1.725151
C	-0.444840	-2.995889	3.106374
H	0.563246	-2.746160	3.449336
H	-1.123098	-2.154405	3.273941
H	-0.807261	-3.871249	3.638864

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	C2	1.442250
C1	O26	1.302874
C1	C6	1.413651
C2	C3	1.360623
C2	O31	1.338412
C3	C4	1.439275
C3	H7	1.082063
C4	C5	1.426945
C4	C10	1.369626
C5	H8	1.081866
C5	C6	1.362932
C6	H9	1.080569
C10	H11	1.088718
C10	C25	1.480634
H12	C25	1.093348
H13	C25	1.088452
C14	C16	1.390929
C14	C25	1.525312
C14	C15	1.392442
C15	H18	1.086149
C15	C17	1.387695
C16	H20	1.085314
C16	C19	1.388644
C17	C21	1.389637
C17	H22	1.083875
C19	C21	1.389264
C19	H23	1.083831
C21	H24	1.083795
O26	C27	1.443682
C27	H28	1.090829
C27	H30	1.086039
C27	H29	1.090813
O31	C32	1.429138
C32	H34	1.093713
C32	H35	1.086807
C32	H33	1.093721

Total SCF energy

	Value	Units
Total Energy	-770.62336775115034	Eh
Nuclear Repulsion	1205.90688026767748	Eh
Electronic Energy	-1976.53024353452884	Eh
One Electron Energy	-3419.04772912416411	Eh
Two Electron Energy	1442.51748558963527	Eh
Potential Energy	-1537.60710493222359	Eh
Kinetic Energy	766.98373718107325	Eh
Virial Ratio	2.00474538167322

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.112901430	0.442989933	0.555891363
y	0.562334949	-1.924060254	-1.361725305
z	-0.003734809	-0.354346844	-0.358081653
μ [Debye]			3.847725995

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-770.62336775	Eh
Dispersion correction	-0.07563973	Eh
Final Single Point Energy	-770.70043329	Eh
Nuclear Repulsion	1205.90688027	Eh
Zero point vibrational energy	0.295572	Eh


Total enthalpy	-770.38744632	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02426437	Eh
Rotational entropy	0.01606137	Eh
Translational entropy	0.02011885	Eh
Final entropy	0.06044459	Eh
Final Gibbs free energy	-770.44789092	Eh

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