B6

Title:	B6
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484547
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H15O
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

31
B6
C	0.000739	-3.307296	0.278194
C	0.853579	-2.724474	1.252934
C	1.296268	-1.455374	1.077262
C	0.920611	-0.687782	-0.077584
C	0.058958	-1.303875	-1.041226
C	-0.392744	-2.576400	-0.875529
H	1.125653	-3.319490	2.115449
H	1.946531	-0.998469	1.815420
H	-0.240289	-0.749879	-1.921925
H	-1.040776	-3.025283	-1.614679
C	1.398483	0.589915	-0.211777
H	2.047937	0.954613	0.582245
H	2.016657	2.034003	-1.615505
H	0.553698	1.166188	-2.109741
C	0.249622	2.650155	-0.550638
C	-1.089769	2.395195	-0.268414
C	0.823188	3.852774	-0.150212
C	-1.858158	3.347267	0.386235
H	-1.540224	1.454352	-0.570924
C	0.054740	4.803181	0.508415
H	1.866395	4.056995	-0.369204
C	-1.285177	4.551608	0.776569
H	-2.903965	3.150299	0.591586
H	0.501777	5.744412	0.806434
H	-1.884303	5.296009	1.287923
C	1.085681	1.586677	-1.258436
O	-0.377173	-4.534220	0.527132
C	-1.243652	-5.234135	-0.392647
H	-2.196708	-4.710926	-0.480110
H	-0.756423	-5.332650	-1.363527
H	-1.393887	-6.213649	0.051881

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	1.421307
C1	O27	1.307719
C1	C2	1.420259
C2	C3	1.355525
C2	H7	1.082590
C3	H8	1.084657
C3	C4	1.436658
C4	C11	1.370722
C4	C5	1.431999
C5	C6	1.360445
C5	H9	1.082632
C6	H10	1.080641
C11	H12	1.088699
C11	C26	1.478809
H13	C26	1.092847
H14	C26	1.088364
C15	C17	1.391263
C15	C26	1.526748
C15	C16	1.392345
C16	C18	1.387598
C16	H19	1.086097
C17	C20	1.388371
C17	H21	1.085332
C18	C22	1.389642
C18	H23	1.083825
C20	H24	1.083777
C20	C22	1.389451
C22	H25	1.083775
O27	C28	1.444528
C28	H31	1.086105
C28	H29	1.090740
C28	H30	1.090736

Total SCF energy

	Value	Units
Total Energy	-656.03239927802895	Eh
Nuclear Repulsion	967.33642151875108	Eh
Electronic Energy	-1623.36883214679892	Eh
One Electron Energy	-2788.69741685455529	Eh
Two Electron Energy	1165.32858470775636	Eh
Potential Energy	-1308.89130138633072	Eh
Kinetic Energy	652.85890210830189	Eh
Virial Ratio	2.00486092348512

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-1.954893913	2.219876491	0.264982579
y	-0.855412016	-1.174716716	-2.030128731
z	-2.550650879	2.127293634	-0.423357245
μ [Debye]			5.314041822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-656.03239928	Eh
Dispersion correction	-0.06854886	Eh
Final Single Point Energy	-656.10219619	Eh
Nuclear Repulsion	967.33642152	Eh
Zero point vibrational energy	0.26262425	Eh


Total enthalpy	-655.82473479	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01944905	Eh
Rotational entropy	0.01563193	Eh
Translational entropy	0.01993066	Eh
Final entropy	0.05501163	Eh
Final Gibbs free energy	-655.87974642	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License