dodine_CONF119_gas

Title:	dodine_CONF119_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402074
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_CONF119_gas
N	-1.489841	2.514471	-0.315047
N	-0.570733	2.956132	1.837725
N	0.782860	2.564362	0.021853
C	-1.170528	-2.189345	-0.501267
C	-0.082229	-1.450273	0.267746
C	-2.562509	-2.073752	0.119469
C	1.312295	-1.663915	-0.308268
C	-3.064128	-0.645386	0.324358
C	2.388570	-0.909498	0.464708
C	-3.136417	0.172872	-0.959151
C	3.787926	-1.009983	-0.135428
C	-3.687537	1.582001	-0.768913
C	4.381156	-2.414202	-0.128000
C	-2.842082	2.446518	0.162320
C	5.809805	-2.451728	-0.652238
C	-0.519642	2.672507	0.486524
H	-0.907008	-3.249790	-0.567929
H	-1.190722	-1.826580	-1.533323
H	-0.095268	-1.771899	1.315876
H	-0.296143	-0.377164	0.275308
H	-2.562468	-2.588082	1.085933
H	-3.275154	-2.617311	-0.508896
H	1.324085	-1.336655	-1.354132
H	1.535505	-2.735405	-0.325275
H	-4.056888	-0.684294	0.785282
H	-2.420795	-0.140881	1.051059
H	2.099670	0.144546	0.520388
H	2.413156	-1.273361	1.498346
H	-2.143633	0.253654	-1.407384
H	-3.759252	-0.358299	-1.686288
H	4.458369	-0.343298	0.417017
H	3.770391	-0.629578	-1.162982
H	-4.709397	1.538508	-0.378095
H	-3.744700	2.075399	-1.742143
H	3.760903	-3.085726	-0.727229
H	4.354581	-2.810253	0.892212
H	-3.285181	3.449579	0.201852
H	-2.930479	2.042654	1.185119
H	6.469037	-1.822782	-0.051253
H	6.217647	-3.462765	-0.638416
H	5.863354	-2.090112	-1.680512
H	0.141349	2.515857	2.396830
H	-1.480696	2.915185	2.263044
H	1.410844	3.282714	0.347721
H	0.807305	2.465037	-0.980359

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	1.435637
N1	C16	1.268376
N2	C16	1.381592
N2	H43	1.005289
N2	H42	1.006728
N3	H44	1.008258
N3	H45	1.007418
N3	C16	1.387129
C4	C6	1.528491
C4	H18	1.094142
C4	H17	1.094728
C4	C5	1.523812
C5	H20	1.094248
C5	C7	1.523854
C5	H19	1.096444
C6	H21	1.094800
C6	C8	1.527688
C6	H22	1.094606
C7	H23	1.095933
C7	H24	1.094624
C7	C9	1.524797
C8	H25	1.095234
C8	H26	1.093845
C8	C10	1.523866
C9	H28	1.096088
C9	H27	1.094336
C9	C11	1.525928
C10	H29	1.092272
C10	H30	1.094895
C10	C12	1.524981
C11	H31	1.095061
C11	H32	1.095848
C11	C13	1.524404
C12	C14	1.526230
C12	H34	1.092651
C12	H33	1.094910
C13	H36	1.094712
C13	C15	1.522259
C13	H35	1.093039
C14	H37	1.097283
C14	H38	1.103194
C15	H41	1.091321
C15	H40	1.090285
C15	H39	1.091487

Total SCF energy

	Value	Units
Total Energy	-677.20423794	Eh
Nuclear Repulsion	1163.69333054	Eh
Electronic Energy	-1840.89756848	Eh
One Electron Energy	-3225.47672884	Eh
Two Electron Energy	1384.57916036	Eh
Potential Energy	-1351.03086332	Eh
Kinetic Energy	673.82662538	Eh
Virial Ratio	2.00501258
Dispersion correction	-0.019321746	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.60237	-7.29260	0.30977
y	-12.25669	12.60298	0.34629
z	-0.65583	1.42040	0.76457
μ [Debye]			2.27408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20423794	Eh
Final Single Point Energy	-677.22355969
Nuclear Repulsion	1163.69333054	Eh
Dispersion correction	-0.019321746	Eh

Report data

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