B7

Title:	B7
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484548
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H15
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

31
B7
C	-0.067361	-3.338822	0.291023
C	0.762860	-2.744939	1.263892
C	1.247389	-1.479153	1.084665
C	0.922641	-0.735099	-0.087184
C	0.080272	-1.346061	-1.065039
C	-0.397487	-2.608755	-0.876439
H	1.013243	-3.305275	2.156739
H	1.884966	-1.024131	1.835131
H	-0.179671	-0.805292	-1.966099
H	-1.034262	-3.053606	-1.628970
C	1.442580	0.536454	-0.226943
H	2.085495	0.891954	0.576423
H	2.092729	2.010109	-1.593917
H	0.666296	1.109861	-2.154326
C	0.277748	2.539905	-0.555287
C	-1.071854	2.257405	-0.360073
C	0.820318	3.718727	-0.050874
C	-1.883320	3.166012	0.304007
H	-1.495576	1.332290	-0.738880
C	0.008111	4.623910	0.617222
H	1.872054	3.941201	-0.200009
C	-1.342920	4.348685	0.794243
H	-2.936900	2.951397	0.439496
H	0.428869	5.548817	0.993968
H	-1.975972	5.058435	1.313923
C	1.165010	1.526263	-1.282105
C	-0.553327	-4.694561	0.534458
C	-1.309112	-5.401757	-0.306504
H	-0.254716	-5.137325	1.479355
H	-1.624273	-6.405925	-0.048772
H	-1.637954	-5.025089	-1.267905

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	1.415962
C1	C27	1.460634
C1	C2	1.410120
C2	C3	1.367152
C2	H7	1.083441
C3	H8	1.084780
C3	C4	1.425590
C4	C11	1.380839
C4	C5	1.427957
C5	C6	1.363165
C5	H9	1.082548
C6	H10	1.081516
C11	H12	1.088631
C11	C26	1.473137
H13	C26	1.091786
H14	C26	1.087601
C15	C17	1.392277
C15	C26	1.530676
C15	C16	1.392602
C16	C18	1.387460
C16	H19	1.085759
C17	C20	1.387584
C17	H21	1.085304
C18	C22	1.389633
C18	H23	1.083719
C20	H24	1.083710
C20	C22	1.390097
C22	H25	1.083775
C27	H29	1.085375
C27	C28	1.333624
C28	H30	1.083562
C28	H31	1.083655

Total SCF energy

	Value	Units
Total Energy	-618.88141492870875	Eh
Nuclear Repulsion	936.88902707144337	Eh
Electronic Energy	-1555.77044487430317	Eh
One Electron Energy	-2675.86290662065403	Eh
Two Electron Energy	1120.09246174635086	Eh
Potential Energy	-1234.66755130278307	Eh
Kinetic Energy	615.78613637407420	Eh
Virial Ratio	2.00502654797144

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-1.035758276	1.562227005	0.526468729
y	-1.963695547	0.331266551	-1.632428996
z	-0.763606693	0.704332138	-0.059274555
μ [Debye]			4.362355752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-618.88141493	Eh
Dispersion correction	-0.07153999	Eh
Final Single Point Energy	-618.95419941	Eh
Nuclear Repulsion	936.88902707	Eh
Zero point vibrational energy	0.26262367	Eh


Total enthalpy	-618.67683529	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01935618	Eh
Rotational entropy	0.01559754	Eh
Translational entropy	0.01990367	Eh
Final entropy	0.05485739	Eh
Final Gibbs free energy	-618.73169268	Eh

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