dodine_CONF132_gas

Title:	dodine_CONF132_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402066
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_CONF132_gas
N	-0.664081	1.955336	0.096794
N	-1.236528	3.907292	1.336963
N	0.480637	2.531662	2.003546
C	-1.673979	-2.332225	0.826547
C	-0.304205	-1.670742	0.963498
C	-2.336762	-2.167376	-0.543817
C	0.754211	-2.197840	0.002793
C	-2.353546	-0.735592	-1.075525
C	2.076436	-1.450707	0.127733
C	-3.040527	0.262406	-0.152227
C	3.157953	-1.975417	-0.807570
C	-3.012181	1.701796	-0.659763
C	4.477794	-1.222901	-0.692705
C	-1.603994	2.233675	-0.952848
C	5.552755	-1.764868	-1.624112
C	-0.511695	2.760915	1.067235
H	-2.333550	-1.927578	1.599367
H	-1.587331	-3.401212	1.046006
H	0.049696	-1.813682	1.990098
H	-0.400220	-0.589334	0.824847
H	-3.360908	-2.548933	-0.483960
H	-1.829262	-2.803505	-1.274628
H	0.400850	-2.112109	-1.029554
H	0.914205	-3.267691	0.177921
H	-1.325239	-0.411696	-1.255872
H	-2.847097	-0.726081	-2.053210
H	1.900644	-0.387637	-0.072728
H	2.432887	-1.510907	1.162597
H	-4.082228	-0.038642	-0.000204
H	-2.571535	0.235899	0.833440
H	2.800493	-1.922243	-1.841684
H	3.328495	-3.038584	-0.605069
H	-3.499172	2.340501	0.084113
H	-3.607571	1.790788	-1.574249
H	4.832254	-1.269588	0.341528
H	4.309238	-0.162819	-0.904365
H	-1.231631	1.759804	-1.864341
H	-1.681410	3.304828	-1.205395
H	5.240505	-1.701513	-2.667785
H	6.486917	-1.211229	-1.526502
H	5.768243	-2.813350	-1.411533
H	-0.705954	4.666539	1.730517
H	-1.862117	4.211140	0.610701
H	0.206345	2.685321	2.961319
H	0.918493	1.633968	1.870068

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	1.270407
N1	C14	1.436195
N2	C16	1.382865
N2	H42	1.006404
N2	H43	1.005555
N3	C16	1.383459
N3	H45	1.007665
N3	H44	1.008056
C4	H17	1.093629
C4	H18	1.094716
C4	C6	1.531128
C4	C5	1.527284
C5	C7	1.523493
C5	H19	1.095256
C5	H20	1.094480
C6	H21	1.094552
C6	H22	1.093755
C6	C8	1.527416
C7	H24	1.095833
C7	H23	1.094511
C7	C9	1.523843
C8	C10	1.523293
C8	H26	1.095240
C8	H25	1.093091
C9	H28	1.096187
C9	H27	1.095995
C9	C11	1.523086
C10	C12	1.526512
C10	H30	1.091877
C10	H29	1.094935
C11	H32	1.095635
C11	H31	1.095444
C11	C13	1.523632
C12	H33	1.094740
C12	H34	1.094849
C12	C14	1.533553
C13	H35	1.094285
C13	H36	1.094068
C13	C15	1.522100
C14	H38	1.103242
C14	H37	1.092716
C15	H39	1.091223
C15	H41	1.091302
C15	H40	1.090276

Total SCF energy

	Value	Units
Total Energy	-677.20272518	Eh
Nuclear Repulsion	1169.94558353	Eh
Electronic Energy	-1847.14830870	Eh
One Electron Energy	-3238.13822651	Eh
Two Electron Energy	1390.98991781	Eh
Potential Energy	-1351.02784851	Eh
Kinetic Energy	673.82512333	Eh
Virial Ratio	2.00501258
Dispersion correction	-0.019459089	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.12116	-6.36635	-0.24519
y	-10.73965	11.68077	0.94112
z	-4.39271	4.91752	0.52481
μ [Debye]			2.80894

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20272518	Eh
Final Single Point Energy	-677.22218427
Nuclear Repulsion	1169.94558353	Eh
Dispersion correction	-0.019459089	Eh

Report data

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