dodine_CONF997_gas

Title:	dodine_CONF997_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401925
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_CONF997_gas
N	-1.543775	2.616513	0.011819
N	-1.341755	4.747828	1.040144
N	0.466360	3.738830	0.035773
C	-1.033516	-1.310256	-1.290391
C	0.062028	-1.984982	-0.474236
C	-2.448432	-1.738782	-0.909071
C	1.463797	-1.594553	-0.923522
C	-2.844582	-1.443210	0.539061
C	2.565538	-2.266022	-0.113687
C	-2.609368	-0.001388	0.981529
C	3.965844	-1.872703	-0.568049
C	-3.376417	1.039670	0.176790
C	5.091169	-2.466880	0.274659
C	-2.901975	2.458137	0.461524
C	5.179099	-3.986255	0.210951
C	-0.879130	3.642284	0.353339
H	-0.875793	-1.537742	-2.349643
H	-0.937495	-0.222827	-1.202024
H	-0.051536	-3.073181	-0.540015
H	-0.052290	-1.734758	0.585391
H	-2.560336	-2.812789	-1.088943
H	-3.155355	-1.253950	-1.587817
H	1.573036	-0.506515	-0.855718
H	1.589017	-1.843455	-1.983102
H	-3.900233	-1.701276	0.671542
H	-2.294277	-2.108956	1.210162
H	2.444395	-2.010554	0.945091
H	2.441791	-3.351514	-0.177349
H	-2.883174	0.094352	2.037549
H	-1.543152	0.233217	0.929269
H	4.048958	-0.781355	-0.550282
H	4.103628	-2.166744	-1.614559
H	-4.447457	0.960628	0.388075
H	-3.256625	0.862249	-0.894671
H	4.968206	-2.151252	1.315323
H	6.042372	-2.041620	-0.056436
H	-3.573034	3.161563	-0.051120
H	-3.018710	2.656515	1.541481
H	6.032079	-4.356811	0.780094
H	4.287989	-4.465713	0.616598
H	5.297104	-4.330618	-0.818283
H	-0.679294	5.181476	1.661405
H	-2.258461	4.663776	1.444200
H	0.747796	4.636002	-0.328588
H	0.755006	2.982378	-0.563620

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	1.269092
N1	C14	1.439453
N2	H42	1.006415
N2	H43	1.005324
N2	C16	1.381286
N3	H44	1.008406
N3	H45	1.007377
N3	C16	1.385826
C4	C6	1.526770
C4	H18	1.095231
C4	H17	1.094825
C4	C5	1.523673
C5	H20	1.094756
C5	C7	1.522908
C5	H19	1.096084
C6	C8	1.530158
C6	H22	1.093388
C6	H21	1.094700
C7	H23	1.095608
C7	H24	1.095601
C7	C9	1.523331
C8	C10	1.526419
C8	H26	1.093814
C8	H25	1.094782
C9	H27	1.095879
C9	H28	1.094376
C9	C11	1.523812
C10	H30	1.092972
C10	H29	1.095132
C10	C12	1.523079
C11	H31	1.094652
C11	H32	1.095732
C11	C13	1.526289
C12	H33	1.094539
C12	H34	1.092638
C12	C14	1.522569
C13	H36	1.093278
C13	C15	1.523250
C13	H35	1.094405
C14	H38	1.104214
C14	H37	1.099060
C15	H39	1.090326
C15	H40	1.090186
C15	H41	1.091711

Total SCF energy

	Value	Units
Total Energy	-677.20392193	Eh
Nuclear Repulsion	1120.18190672	Eh
Electronic Energy	-1797.38582865	Eh
One Electron Energy	-3138.60205251	Eh
Two Electron Energy	1341.21622387	Eh
Potential Energy	-1351.03173328	Eh
Kinetic Energy	673.82781135	Eh
Virial Ratio	2.00501035
Dispersion correction	-0.017134998	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.06104	-7.95177	0.10927
y	-15.89899	16.93145	1.03245
z	-0.41406	0.79824	0.38419
μ [Debye]			2.81383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20392193	Eh
Final Single Point Energy	-677.22105693
Nuclear Repulsion	1120.18190672	Eh
Dispersion correction	-0.017134998	Eh

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