dodine_CONF55_gas

Title:	dodine_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401973
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_CONF55_gas
N	-0.815761	1.788538	0.336190
N	0.085946	3.679828	-0.783338
N	1.301538	1.736013	-0.559301
C	-1.268656	-2.428491	-0.721040
C	-0.400104	-3.345457	0.137498
C	-2.027002	-1.366112	0.066356
C	0.763730	-2.654903	0.845999
C	-2.773603	-0.398574	-0.841737
C	1.793659	-2.049656	-0.100266
C	-3.738969	0.534571	-0.115713
C	2.939894	-1.359243	0.627697
C	-3.154436	1.426436	0.978359
C	3.983971	-0.766286	-0.311096
C	-2.095584	2.420516	0.514978
C	5.091267	-0.026661	0.425611
C	0.107604	2.388326	-0.295579
H	-1.986868	-3.042052	-1.273901
H	-0.654380	-1.941460	-1.484999
H	-0.002694	-4.151125	-0.488547
H	-1.031757	-3.832982	0.886777
H	-1.338862	-0.790731	0.688619
H	-2.730044	-1.859465	0.748155
H	1.263832	-3.382977	1.492396
H	0.385737	-1.876634	1.515884
H	-2.042690	0.182485	-1.409654
H	-3.349175	-0.966546	-1.581136
H	2.195689	-2.834562	-0.750436
H	1.310268	-1.330947	-0.769812
H	-4.230897	1.174389	-0.856656
H	-4.537794	-0.068494	0.328367
H	3.424996	-2.068935	1.306268
H	2.536800	-0.569792	1.274516
H	-2.730694	0.824548	1.785965
H	-3.980568	1.989848	1.422286
H	3.496372	-0.090686	-1.021110
H	4.417734	-1.566918	-0.917186
H	-2.467795	2.912943	-0.401406
H	-2.022570	3.214584	1.271092
H	5.829243	0.384979	-0.263324
H	4.691692	0.801586	1.014320
H	5.618314	-0.688076	1.114993
H	0.599025	3.830974	-1.635651
H	-0.809060	4.137571	-0.780970
H	2.129256	2.290310	-0.403201
H	1.348086	0.853358	-0.075580

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	1.438509
N1	C16	1.269441
N2	C16	1.380708
N2	H42	1.006247
N2	H43	1.005271
N3	C16	1.385835
N3	H44	1.008330
N3	H45	1.007588
C4	C6	1.524379
C4	H17	1.094505
C4	H18	1.094608
C4	C5	1.527186
C5	H19	1.094974
C5	H20	1.094571
C5	C7	1.527530
C6	H21	1.091701
C6	H22	1.096593
C6	C8	1.522556
C7	H23	1.094542
C7	H24	1.094225
C7	C9	1.523973
C8	H25	1.092883
C8	H26	1.095713
C8	C10	1.526369
C9	C11	1.523304
C9	H27	1.095640
C9	H28	1.094761
C10	H29	1.095608
C10	C12	1.527775
C10	H30	1.094996
C11	H32	1.097311
C11	H31	1.095192
C11	C13	1.524148
C12	C14	1.524495
C12	H33	1.092728
C12	H34	1.094074
C13	H36	1.093850
C13	H35	1.094673
C13	C15	1.521804
C14	H38	1.098901
C14	H37	1.104891
C15	H39	1.090269
C15	H40	1.091894
C15	H41	1.091098

Total SCF energy

	Value	Units
Total Energy	-677.20241243	Eh
Nuclear Repulsion	1186.59559287	Eh
Electronic Energy	-1863.79800530	Eh
One Electron Energy	-3271.25879756	Eh
Two Electron Energy	1407.46079226	Eh
Potential Energy	-1351.03715401	Eh
Kinetic Energy	673.83474157	Eh
Virial Ratio	2.00499777
Dispersion correction	-0.020237346	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.52172	-4.09805	0.42368
y	-7.99626	8.80306	0.80680
z	0.54246	-0.95119	-0.40873
μ [Debye]			2.53860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20241243	Eh
Final Single Point Energy	-677.22264978
Nuclear Repulsion	1186.59559287	Eh
Dispersion correction	-0.020237346	Eh

Report data

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