dodine_CONF678_gas

Title:	dodine_CONF678_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401959
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_CONF678_gas
N	-1.011275	2.350589	0.531773
N	1.114802	3.226141	-0.080188
N	0.766231	2.274625	1.987489
C	-1.551868	-2.895464	0.600114
C	-0.084999	-2.636837	0.939383
C	-2.134817	-2.001365	-0.492533
C	0.858958	-2.815313	-0.243577
C	-2.098137	-0.512914	-0.167203
C	2.338310	-2.740577	0.125715
C	-2.735331	0.330889	-1.265634
C	2.780333	-1.421394	0.757472
C	-2.876401	1.821374	-0.969227
C	2.473012	-0.173326	-0.064388
C	-1.567495	2.580247	-0.774490
C	3.111053	-0.168115	-1.446168
C	0.208397	2.613097	0.764004
H	-2.149750	-2.777954	1.509394
H	-1.666146	-3.941915	0.299113
H	0.214159	-3.323721	1.738213
H	0.024309	-1.632299	1.357952
H	-3.172240	-2.303430	-0.669836
H	-1.614398	-2.181030	-1.439163
H	0.634338	-2.071109	-1.014101
H	0.665453	-3.787006	-0.710015
H	-2.613924	-0.330166	0.781041
H	-1.069005	-0.186989	-0.004611
H	2.573749	-3.553252	0.820148
H	2.937438	-2.937211	-0.768213
H	-2.161440	0.205631	-2.191473
H	-3.731303	-0.069620	-1.483100
H	3.858626	-1.468922	0.941066
H	2.317623	-1.309428	1.741607
H	-3.492541	1.971623	-0.078696
H	-3.417774	2.281478	-1.801324
H	2.817190	0.694288	0.504344
H	1.391085	-0.043569	-0.157340
H	-0.884217	2.299034	-1.596416
H	-1.773492	3.650491	-0.912709
H	4.193336	-0.298265	-1.385257
H	2.721558	-0.966494	-2.078992
H	2.922967	0.771869	-1.967589
H	2.062124	2.891190	-0.012088
H	0.815470	3.344556	-1.032824
H	1.344764	2.989858	2.399881
H	0.063869	1.941148	2.627892

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	1.269032
N1	C14	1.438209
N2	C16	1.382047
N2	H43	1.005553
N2	H42	1.007099
N3	C16	1.386599
N3	H44	1.008130
N3	H45	1.007291
C4	H18	1.094861
C4	C5	1.527644
C4	H17	1.094560
C4	C6	1.527455
C5	H20	1.093730
C5	H19	1.095187
C5	C7	1.523910
C6	C8	1.524031
C6	H21	1.094955
C6	H22	1.095091
C7	C9	1.526579
C7	H23	1.094532
C7	H24	1.095078
C8	H26	1.091685
C8	H25	1.094806
C8	C10	1.524654
C9	H27	1.094582
C9	C11	1.527987
C9	H28	1.093950
C10	H30	1.095290
C10	H29	1.096457
C10	C12	1.526206
C11	H31	1.094843
C11	H32	1.093233
C11	C13	1.525639
C12	H34	1.094151
C12	C14	1.525466
C12	H33	1.093274
C13	H35	1.093009
C13	H36	1.093638
C13	C15	1.521985
C14	H38	1.098618
C14	H37	1.105220
C15	H39	1.091781
C15	H41	1.091250
C15	H40	1.090679

Total SCF energy

	Value	Units
Total Energy	-677.20004420	Eh
Nuclear Repulsion	1212.89058090	Eh
Electronic Energy	-1890.09062510	Eh
One Electron Energy	-3323.85107914	Eh
Two Electron Energy	1433.76045404	Eh
Potential Energy	-1351.02500967	Eh
Kinetic Energy	673.82496547	Eh
Virial Ratio	2.00500884
Dispersion correction	-0.021796157	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.50157	-2.74515	0.75642
y	-9.88129	10.31338	0.43210
z	-4.60733	4.54742	-0.05991
μ [Debye]			2.21948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.2000442	Eh
Final Single Point Energy	-677.22184035
Nuclear Repulsion	1212.8905809	Eh
Dispersion correction	-0.021796157	Eh

Report data

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