SP_B17

Title:	SP_B17
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484584
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H17O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

35
SP_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	-770.65116280096436	Eh
Nuclear Repulsion	1210.71033081696100	Eh
Electronic Energy	-1981.36149458308432	Eh
One Electron Energy	-3428.62883806985246	Eh
Two Electron Energy	1447.26734348676814	Eh
Potential Energy	-1537.88658515437965	Eh
Kinetic Energy	767.23542235341529	Eh
Virial Ratio	2.00445201087962

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.112901430	0.451930606	0.564832036
y	0.562334949	-1.901896579	-1.339561630
z	-0.003734809	-0.354753524	-0.358488332
μ [Debye]			3.805891170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-770.6511628	Eh
Dispersion correction	-0.07563973	Eh
Final Single Point Energy	-770.72680253	Eh
Nuclear Repulsion	1210.71033082	Eh

Report data

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