26-DtBP_bare_ion

Title:	26-DtBP_bare_ion
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/320039
Program:	Orca 5.0.4 - RELEASE
Author:	Haack, Alexander
Formula:	C13H22N
Calculation type:	Geometry optimization
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

36
26-DtBP_bare_ion
C	0.056594	-1.205222	0.449613
C	0.068474	-1.207332	1.830742
C	0.012869	0.000567	2.514424
C	-0.049395	1.207627	1.830375
C	-0.050917	1.204305	0.448955
H	0.116960	-2.141748	2.368386
H	0.018166	0.001010	3.598156
H	-0.092382	2.142602	2.367563
N	-0.000109	-0.000593	-0.158491
C	0.034640	-2.442385	-0.432868
C	0.747564	-2.179973	-1.768775
H	1.770878	-1.827488	-1.621569
H	0.793590	-3.110959	-2.333165
H	0.212096	-1.470564	-2.408076
C	-1.443464	-2.790632	-0.694713
H	-1.499537	-3.677007	-1.328315
H	-1.969265	-3.003316	0.237593
H	-1.963677	-1.976843	-1.205718
C	0.722838	-3.614323	0.277080
H	0.741693	-4.473554	-0.393692
H	1.752723	-3.372494	0.546869
H	0.186533	-3.920652	1.175754
C	-0.037396	2.441772	-0.433321
C	1.438430	2.804968	-0.687676
H	1.969095	1.996468	-1.196263
H	1.488651	3.692126	-1.320685
H	1.957477	3.022620	0.247256
C	-0.740630	2.173540	-1.773010
H	-1.761597	1.811737	-1.631829
H	-0.792261	3.104377	-2.337120
H	-0.194680	1.469750	-2.409739
C	-0.741090	3.606168	0.274230
H	-1.769591	3.353320	0.539120
H	-0.212377	3.917485	1.175625
H	-0.765726	4.465622	-0.396091
H	-0.005175	-0.000978	-1.169636

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	C10	1.519811
C1	C2	1.381182
C1	N9	1.350606
C2	C3	1.389076
C2	H6	1.079141
C3	C4	1.388810
C3	H7	1.083745
C4	C5	1.381425
C4	H8	1.079165
C5	C23	1.519842
C5	N9	1.350315
N9	H36	1.011158
C10	C15	1.540984
C10	C11	1.536805
C10	C19	1.533324
C11	H14	1.094848
C11	H12	1.092285
C11	H13	1.089674
C15	H18	1.092703
C15	H17	1.091282
C15	H16	1.090989
C19	H21	1.091756
C19	H22	1.090447
C19	H20	1.090215
C23	C24	1.540996
C23	C28	1.536637
C23	C32	1.533503
C24	H25	1.092675
C24	H27	1.091274
C24	H26	1.090996
C28	H31	1.094900
C28	H29	1.092340
C28	H30	1.089653
C32	H33	1.091748
C32	H34	1.090398
C32	H35	1.090229

Total SCF energy

	Value	Units
Total Energy	-563.64031458	Eh
Nuclear Repulsion	953.52465711	Eh
Electronic Energy	-1517.16497169	Eh
One Electron Energy	-2634.46871984	Eh
Two Electron Energy	1117.30374814	Eh
Potential Energy	-1124.52983944	Eh
Kinetic Energy	560.88952486	Eh
Virial Ratio	2.00490433
Dispersion correction	-0.072061867	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.03899	0.04037	0.00138
y	0.00333	-0.00157	0.00177
z	-8.34968	8.60661	0.25693
μ [Debye]			0.65309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-563.64031458	Eh
Final Single Point Energy	-563.71278413
Nuclear Repulsion	953.52465711	Eh
Zero point vibrational energy	0.33008764	Eh
Dispersion correction	-0.072061867	Eh


Total enthalpy	-563.36767341	Eh
Final Gibbs free energy	-563.42006047	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License