dodine_CONF23_gas

Title:	dodine_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402021
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_CONF23_gas
N	-0.345531	1.776591	0.266038
N	0.231098	4.034445	0.710401
N	1.249458	2.302910	1.837878
C	-1.676907	-2.224160	0.832106
C	-0.555963	-3.258251	0.919045
C	-2.312665	-2.115555	-0.549630
C	0.655637	-2.969244	0.033836
C	-3.407171	-1.052751	-0.645721
C	1.337945	-1.636752	0.320163
C	-2.936025	0.371138	-0.354129
C	2.551403	-1.388578	-0.566441
C	-1.923941	0.917400	-1.355810
C	3.215277	-0.042249	-0.308318
C	-1.200062	2.150208	-0.832017
C	4.406962	0.217722	-1.218467
C	0.317710	2.667848	0.882057
H	-1.292164	-1.249578	1.142384
H	-2.453703	-2.483027	1.559250
H	-0.954425	-4.245613	0.664366
H	-0.222784	-3.328762	1.959472
H	-2.737376	-3.086772	-0.823899
H	-1.542176	-1.912430	-1.298271
H	0.364353	-3.004279	-1.020605
H	1.382053	-3.778094	0.162340
H	-3.853170	-1.090430	-1.644888
H	-4.211618	-1.308098	0.051424
H	0.635960	-0.807480	0.190668
H	1.645782	-1.610585	1.373072
H	-3.805884	1.035473	-0.334071
H	-2.502334	0.419724	0.646977
H	2.243146	-1.440293	-1.616860
H	3.283226	-2.192710	-0.429270
H	-2.425865	1.156070	-2.298264
H	-1.164326	0.167098	-1.588316
H	3.536934	0.010301	0.736632
H	2.473245	0.750831	-0.432539
H	-0.625858	2.601668	-1.655678
H	-1.955890	2.896876	-0.538948
H	5.176430	-0.546435	-1.094837
H	4.109803	0.213278	-2.268737
H	4.867017	1.184484	-1.012041
H	1.083988	4.548588	0.853537
H	-0.283233	4.347240	-0.094083
H	1.235520	2.853909	2.681508
H	1.216298	1.314103	2.027530

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	1.440673
N1	C16	1.270318
N2	H42	1.006107
N2	C16	1.380056
N2	H43	1.004774
N3	H44	1.007723
N3	C16	1.383809
N3	H45	1.007376
C4	H17	1.092753
C4	H18	1.095063
C4	C5	1.527553
C4	C6	1.524853
C5	H20	1.094746
C5	H19	1.094768
C5	C7	1.528102
C6	H21	1.094927
C6	H22	1.093333
C6	C8	1.528636
C7	C9	1.524160
C7	H24	1.094729
C7	H23	1.094495
C8	H26	1.094691
C8	H25	1.094838
C8	C10	1.527895
C9	H28	1.097299
C9	H27	1.094186
C9	C11	1.523200
C10	H29	1.094714
C10	H30	1.092091
C10	C12	1.525150
C11	C13	1.523141
C11	H32	1.095906
C11	H31	1.095937
C12	H34	1.092715
C12	C14	1.522556
C12	H33	1.094126
C13	H35	1.094598
C13	H36	1.093169
C13	C15	1.521864
C14	H37	1.100883
C14	H38	1.102125
C15	H40	1.091508
C15	H41	1.090363
C15	H39	1.091467

Total SCF energy

	Value	Units
Total Energy	-677.20400641	Eh
Nuclear Repulsion	1196.87280519	Eh
Electronic Energy	-1874.07681160	Eh
One Electron Energy	-3292.12730450	Eh
Two Electron Energy	1418.05049291	Eh
Potential Energy	-1351.03384585	Eh
Kinetic Energy	673.82983945	Eh
Virial Ratio	2.00500745
Dispersion correction	-0.020628781	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.93457	-2.72507	0.20951
y	-8.55396	9.68899	1.13502
z	-3.96880	4.25482	0.28601
μ [Debye]			3.02247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20400641	Eh
Final Single Point Energy	-677.22463519
Nuclear Repulsion	1196.87280519	Eh
Dispersion correction	-0.020628781	Eh

Report data

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