dodine_CONF1473_gas

Title:	dodine_CONF1473_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402049
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_CONF1473_gas
N	-1.958072	3.922080	0.526393
N	-3.296864	5.231397	1.989175
N	-1.002073	5.402987	2.006018
C	-0.046809	-2.374255	-0.903282
C	0.634584	-3.497571	-0.125545
C	-0.553735	-1.226754	-0.037369
C	1.855068	-3.075861	0.690976
C	-1.336406	-0.188170	-0.831217
C	2.965843	-2.399887	-0.111338
C	-1.834711	0.975646	0.015955
C	3.531736	-3.222866	-1.265992
C	-2.638110	1.990613	-0.784387
C	4.143823	-4.554971	-0.847264
C	-3.093862	3.183375	0.044600
C	4.823555	-5.274273	-2.003988
C	-2.108063	4.787482	1.442113
H	-0.889953	-2.798719	-1.457459
H	0.632810	-1.978646	-1.665287
H	0.918225	-4.290035	-0.824779
H	-0.094971	-3.952001	0.552231
H	0.285956	-0.734281	0.463317
H	-1.187106	-1.626456	0.762659
H	2.255183	-3.956698	1.200950
H	1.543378	-2.398025	1.490413
H	-0.706592	0.197719	-1.640298
H	-2.187019	-0.674846	-1.321627
H	2.604704	-1.444496	-0.503651
H	3.781445	-2.145659	0.572930
H	-2.451859	0.590460	0.836193
H	-0.988267	1.484154	0.484588
H	4.296489	-2.626698	-1.773869
H	2.755596	-3.403725	-2.017099
H	-3.516862	1.504853	-1.220684
H	-2.036805	2.357876	-1.620962
H	3.372666	-5.203789	-0.422652
H	4.868749	-4.384811	-0.044855
H	-3.739013	3.815772	-0.581433
H	-3.736536	2.807493	0.860412
H	5.245919	-6.229656	-1.691789
H	4.119220	-5.474539	-2.813179
H	5.635587	-4.675077	-2.419185
H	-3.260686	5.473689	2.965227
H	-4.115936	4.700051	1.750054
H	-1.091227	6.399174	2.129117
H	-0.157641	5.157843	1.515022

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	1.437995
N1	C16	1.268842
N2	H43	1.005180
N2	H42	1.006326
N2	C16	1.381877
N3	H45	1.007094
N3	H44	1.007715
N3	C16	1.385658
C4	H18	1.095007
C4	C5	1.526765
C4	H17	1.094611
C4	C6	1.524316
C5	H19	1.094248
C5	H20	1.094595
C5	C7	1.527785
C6	H22	1.095886
C6	C8	1.523622
C6	H21	1.094668
C7	C9	1.527897
C7	H24	1.093486
C7	H23	1.093636
C8	H25	1.095531
C8	H26	1.095855
C8	C10	1.523311
C9	H28	1.094560
C9	H27	1.094122
C9	C11	1.526681
C10	C12	1.521892
C10	H29	1.096371
C10	H30	1.093007
C11	H32	1.095110
C11	H31	1.094624
C11	C13	1.524627
C12	H34	1.093758
C12	H33	1.094771
C12	C14	1.522370
C13	C15	1.522314
C13	H36	1.094684
C13	H35	1.093592
C14	H37	1.099119
C14	H38	1.104476
C15	H41	1.091247
C15	H39	1.090237
C15	H40	1.091322

Total SCF energy

	Value	Units
Total Energy	-677.20423967	Eh
Nuclear Repulsion	1076.29485024	Eh
Electronic Energy	-1753.49908990	Eh
One Electron Energy	-3050.72474287	Eh
Two Electron Energy	1297.22565297	Eh
Potential Energy	-1351.03207690	Eh
Kinetic Energy	673.82783723	Eh
Virial Ratio	2.00501078
Dispersion correction	-0.016429657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.27427	-11.77864	-0.50437
y	-22.15528	22.83803	0.68274
z	-6.03614	6.67836	0.64222
μ [Debye]			2.70553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20423967	Eh
Final Single Point Energy	-677.22066932
Nuclear Repulsion	1076.29485024	Eh
Dispersion correction	-0.016429657	Eh

Report data

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