dodine_CONF556_gas

Title:	dodine_CONF556_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401972
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_CONF556_gas
N	-0.317402	1.987925	-0.180437
N	0.185901	4.306489	-0.174831
N	1.441827	2.820585	-1.408916
C	-1.187371	-2.063803	-0.998273
C	-0.157622	-3.184370	-0.875232
C	-2.278470	-2.109483	0.066108
C	0.630254	-3.195751	0.435306
C	-3.362195	-1.046077	-0.113537
C	1.345308	-1.890939	0.780009
C	-2.844328	0.388508	-0.188366
C	2.355173	-1.434252	-0.265829
C	-2.070872	0.843745	1.043602
C	3.100064	-0.156824	0.114837
C	-1.343079	2.160959	0.816872
C	4.041349	-0.316320	1.301815
C	0.371430	2.990227	-0.546866
H	-1.654388	-2.123332	-1.987268
H	-0.680564	-1.094150	-0.969080
H	0.537440	-3.119597	-1.717249
H	-0.661115	-4.150301	-0.985009
H	-1.831708	-2.012292	1.059499
H	-2.751176	-3.097199	0.054009
H	1.367641	-4.003582	0.389371
H	-0.038011	-3.457568	1.260588
H	-3.922457	-1.261623	-1.028923
H	-4.082816	-1.133154	0.706061
H	0.617037	-1.087802	0.934797
H	1.846283	-2.025858	1.742671
H	-2.205887	0.507176	-1.066409
H	-3.692470	1.063454	-0.343746
H	1.837980	-1.264652	-1.214700
H	3.077122	-2.237125	-0.456659
H	-1.324256	0.097550	1.325929
H	-2.749929	0.941576	1.896349
H	2.371228	0.631348	0.323791
H	3.679009	0.187351	-0.746924
H	-2.086099	2.919401	0.521861
H	-0.922549	2.500657	1.776086
H	4.773315	-1.106349	1.122124
H	4.593366	0.604621	1.492555
H	3.507659	-0.566815	2.218979
H	1.018892	4.868097	-0.120991
H	-0.440862	4.463599	0.594933
H	1.507164	3.506457	-2.144940
H	1.478046	1.879270	-1.766130

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	C14	1.441034
N1	C16	1.270185
N2	H42	1.006070
N2	C16	1.380354
N2	H43	1.005013
N3	H45	1.007466
N3	C16	1.384795
N3	H44	1.008177
C4	C5	1.526824
C4	H18	1.094501
C4	H17	1.095335
C4	C6	1.524956
C5	H20	1.094796
C5	C7	1.529179
C5	H19	1.093755
C6	H22	1.095071
C6	H21	1.093558
C6	C8	1.528910
C7	H24	1.093717
C7	C9	1.527304
C7	H23	1.094733
C8	H26	1.094814
C8	H25	1.094662
C8	C10	1.527030
C9	H28	1.093571
C9	H27	1.095156
C9	C11	1.523866
C10	H29	1.092084
C10	H30	1.095007
C10	C12	1.524211
C11	H31	1.093896
C11	H32	1.096463
C11	C13	1.526955
C12	H33	1.092681
C12	C14	1.521888
C12	H34	1.094471
C13	C15	1.523277
C13	H35	1.093654
C13	H36	1.093739
C14	H38	1.101059
C14	H37	1.101973
C15	H40	1.090521
C15	H41	1.090304
C15	H39	1.091883

Total SCF energy

	Value	Units
Total Energy	-677.20208408	Eh
Nuclear Repulsion	1200.24784183	Eh
Electronic Energy	-1877.44992590	Eh
One Electron Energy	-3298.87275856	Eh
Two Electron Energy	1421.42283265	Eh
Potential Energy	-1351.02383263	Eh
Kinetic Energy	673.82174855	Eh
Virial Ratio	2.00501666
Dispersion correction	-0.020845464	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.41332	-2.18954	0.22379
y	-10.09676	11.26393	1.16717
z	3.03795	-3.12272	-0.08477
μ [Debye]			3.02841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20208408	Eh
Final Single Point Energy	-677.22292954
Nuclear Repulsion	1200.24784183	Eh
Dispersion correction	-0.020845464	Eh

Report data

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