B18

Title:	B18
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484536
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H18N
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

35
B18
C	0.085227	-3.045145	0.001630
C	1.109295	-2.468406	0.833304
C	1.477631	-1.180790	0.663439
C	0.878795	-0.335344	-0.339158
C	-0.148563	-0.926138	-1.159479
C	-0.530017	-2.211074	-1.002133
H	1.585817	-3.065561	1.596248
H	2.249802	-0.756240	1.296217
H	-0.629461	-0.326802	-1.922019
H	-1.303830	-2.617866	-1.636024
C	1.298497	0.952342	-0.464039
H	2.075458	1.285724	0.221556
H	1.640624	2.433915	-1.919483
H	0.090782	1.613618	-2.120913
C	0.137473	3.080655	-0.527756
C	-1.094822	2.831441	0.071008
C	0.771023	4.299284	-0.310855
C	-1.695806	3.797795	0.864958
H	-1.593432	1.879824	-0.089749
C	0.171173	5.266074	0.486207
H	1.730204	4.502001	-0.776638
C	-1.061889	5.016819	1.074387
H	-2.660045	3.601142	1.319507
H	0.666029	6.217673	0.642535
H	-1.530794	5.772985	1.693293
C	0.790478	2.003370	-1.382693
N	-0.283591	-4.306381	0.152901
C	0.338979	-5.156902	1.175616
C	-1.325642	-4.898275	-0.696192
H	-0.110273	-6.144330	1.129445
H	1.410799	-5.253713	0.994453
H	0.171025	-4.745055	2.172139
H	-1.461602	-5.936537	-0.408973
H	-2.273792	-4.374371	-0.563735
H	-1.031006	-4.864707	-1.746340

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	1.442824
C1	N27	1.322734
C1	C2	1.439800
C2	C3	1.349993
C2	H7	1.079699
C3	C4	1.441730
C3	H8	1.084850
C4	C11	1.360103
C4	C5	1.441329
C5	C6	1.349565
C5	H9	1.082559
C6	H10	1.079854
C11	C26	1.485486
C11	H12	1.088509
H13	C26	1.093737
H14	C26	1.089243
C15	C17	1.390499
C15	C26	1.522457
C15	C16	1.392543
C16	C18	1.387580
C16	H19	1.086292
C17	C20	1.389176
C17	H21	1.085392
C18	H23	1.083994
C18	C22	1.389867
C20	H24	1.083910
C20	C22	1.388714
C22	H25	1.083837
N27	C29	1.468730
N27	C28	1.468647
C28	H32	1.091277
C28	H31	1.091325
C28	H30	1.085805
C29	H33	1.085803
C29	H34	1.091333
C29	H35	1.091214

Total SCF energy

	Value	Units
Total Energy	-675.52363324275336	Eh
Nuclear Repulsion	1072.00002556758659	Eh
Electronic Energy	-1747.52368896624989	Eh
One Electron Energy	-3020.95802437984958	Eh
Two Electron Energy	1273.43433541359968	Eh
Potential Energy	-1347.63622920495322	Eh
Kinetic Energy	672.11259596219986	Eh
Virial Ratio	2.00507509798365

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-1.629049907	1.886787684	0.257737777
y	-11.129804129	7.812972404	-3.316831725
z	0.381165929	-0.414342137	-0.033176208
μ [Debye]			8.456551677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-675.52363324	Eh
Dispersion correction	-0.07698255	Eh
Final Single Point Energy	-675.60188299	Eh
Nuclear Repulsion	1072.00002557	Eh
Zero point vibrational energy	0.30398317	Eh


Total enthalpy	-675.28119772	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02319733	Eh
Rotational entropy	0.01584367	Eh
Translational entropy	0.0200155	Eh
Final entropy	0.0590565	Eh
Final Gibbs free energy	-675.34025422	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License