dodine_CONF16_gas

Title:	dodine_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402042
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H29N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
dodine_CONF16_gas
N	0.164930	2.103022	0.226278
N	-0.848354	2.921075	-1.775106
N	1.332868	2.207421	-1.747023
C	-1.645634	-2.320850	-0.722190
C	-0.480055	-3.304561	-0.642820
C	-2.203986	-1.907223	0.636360
C	0.793469	-2.744294	-0.009345
C	-3.198100	-0.748536	0.557802
C	1.362882	-1.532636	-0.741289
C	-2.547958	0.602721	0.257359
C	2.722155	-1.076373	-0.219112
C	-1.755255	1.169337	1.429671
C	2.678489	-0.479252	1.183309
C	-0.943016	2.415458	1.081914
C	4.028282	0.064097	1.629476
C	0.178450	2.402070	-1.007884
H	-2.452524	-2.770760	-1.308899
H	-1.333894	-1.437927	-1.286391
H	-0.243314	-3.651823	-1.653640
H	-0.795186	-4.193426	-0.086848
H	-1.389026	-1.639371	1.314274
H	-2.690583	-2.773977	1.093766
H	1.549159	-3.536463	0.006586
H	0.609788	-2.493470	1.038690
H	-3.945511	-0.972749	-0.209643
H	-3.749581	-0.676085	1.500442
H	1.449559	-1.776319	-1.806084
H	0.666345	-0.691316	-0.673080
H	-1.898850	0.509707	-0.617231
H	-3.326107	1.320848	-0.023031
H	3.133435	-0.327453	-0.906479
H	3.429336	-1.913296	-0.246430
H	-1.060442	0.420786	1.818962
H	-2.442447	1.409040	2.247370
H	2.343195	-1.235728	1.898218
H	1.931408	0.319844	1.204360
H	-1.626812	3.189310	0.691530
H	-0.541848	2.831673	2.010365
H	4.375334	0.857608	0.964553
H	3.979201	0.481829	2.635213
H	4.792582	-0.715398	1.633300
H	-0.567444	3.596312	-2.466699
H	-1.676157	3.196392	-1.275878
H	1.188758	1.789891	-2.653079
H	2.037977	1.723687	-1.213703

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C16	1.269948
N1	C14	1.434320
N2	H43	1.005130
N2	H42	1.006557
N2	C16	1.382867
N3	H45	1.007774
N3	C16	1.384520
N3	H44	1.007986
C4	C5	1.527273
C4	H18	1.093187
C4	H17	1.094403
C4	C6	1.525943
C5	H19	1.094712
C5	C7	1.528742
C5	H20	1.094757
C6	C8	1.528722
C6	H21	1.093376
C6	H22	1.094193
C7	H23	1.094921
C7	H24	1.093174
C7	C9	1.525807
C8	H26	1.094509
C8	H25	1.094471
C8	C10	1.529329
C9	C11	1.525932
C9	H27	1.095757
C9	H28	1.094365
C10	H29	1.093115
C10	H30	1.095372
C10	C12	1.524384
C11	C13	1.524875
C11	H32	1.096034
C11	H31	1.096588
C12	C14	1.527575
C12	H34	1.094679
C12	H33	1.092996
C13	C15	1.521918
C13	H36	1.094133
C13	H35	1.093514
C14	H37	1.104003
C14	H38	1.093706
C15	H39	1.091892
C15	H40	1.090145
C15	H41	1.091687

Total SCF energy

	Value	Units
Total Energy	-677.20128680	Eh
Nuclear Repulsion	1220.07226754	Eh
Electronic Energy	-1897.27355434	Eh
One Electron Energy	-3338.16597418	Eh
Two Electron Energy	1440.89241984	Eh
Potential Energy	-1351.02692741	Eh
Kinetic Energy	673.82564061	Eh
Virial Ratio	2.00500967
Dispersion correction	-0.022372807	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.79488	-2.29131	-0.49643
y	-8.84679	9.24943	0.40264
z	3.53980	-4.23325	-0.69345
μ [Debye]			2.39717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.2012868	Eh
Final Single Point Energy	-677.22365961
Nuclear Repulsion	1220.07226754	Eh
Dispersion correction	-0.022372807	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License