dodine_CONF83_gas

Title:	dodine_CONF83_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401942
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_CONF83_gas
N	-2.107138	3.387654	1.463481
N	-2.805739	5.014734	-0.135130
N	-0.708587	5.088229	0.802972
C	-0.333658	-1.310511	-0.609020
C	0.544373	-2.555145	-0.591057
C	-1.822870	-1.633282	-0.569379
C	2.035368	-2.244088	-0.593143
C	-2.736617	-0.415424	-0.670092
C	2.910296	-3.490580	-0.571955
C	-2.577083	0.582347	0.470452
C	4.402166	-3.184077	-0.567396
C	-3.590713	1.717103	0.405273
C	5.274742	-4.432687	-0.542354
C	-3.399506	2.760906	1.507435
C	6.763683	-4.118094	-0.540742
C	-1.920360	4.418919	0.746736
H	-0.113331	-0.721630	-1.506629
H	-0.066855	-0.674253	0.239906
H	0.302861	-3.184053	-1.454909
H	0.302267	-3.155834	0.292589
H	-2.047630	-2.177693	0.354406
H	-2.058402	-2.322350	-1.386713
H	2.275621	-1.617054	0.272278
H	2.280172	-1.642414	-1.475279
H	-2.558199	0.094290	-1.623575
H	-3.775977	-0.758284	-0.705099
H	2.661741	-4.092594	0.308911
H	2.671268	-4.116546	-1.438577
H	-2.683423	0.060502	1.428594
H	-1.571824	1.008022	0.468147
H	4.641899	-2.557035	0.298385
H	4.652919	-2.583835	-1.448987
H	-4.604248	1.308269	0.478129
H	-3.527758	2.204013	-0.574428
H	5.033811	-5.059817	-1.406069
H	5.025968	-5.029876	0.340168
H	-4.237524	3.477875	1.465637
H	-3.499697	2.263119	2.476400
H	7.040580	-3.518437	0.327996
H	7.366481	-5.026262	-0.518762
H	7.050204	-3.554697	-1.430398
H	-2.756409	6.019693	-0.173381
H	-3.752671	4.678104	-0.099012
H	-0.336415	5.366480	-0.091150
H	-0.035462	4.582936	1.355818

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	1.436997
N1	C16	1.269692
N2	H42	1.006896
N2	H43	1.005636
N2	C16	1.384406
N3	H44	1.007666
N3	C16	1.385472
N3	H45	1.007004
C4	H18	1.093930
C4	H17	1.095914
C4	C5	1.523278
C4	C6	1.524305
C5	H19	1.095488
C5	C7	1.523098
C5	H20	1.095570
C6	H21	1.095573
C6	H22	1.094680
C6	C8	1.525862
C7	H24	1.095493
C7	H23	1.095375
C7	C9	1.523053
C8	H25	1.095797
C8	H26	1.095010
C8	C10	1.523758
C9	C11	1.523037
C9	H28	1.095446
C9	H27	1.095502
C10	H29	1.096205
C10	H30	1.091673
C10	C12	1.522946
C11	C13	1.523497
C11	H32	1.095614
C11	H31	1.095550
C12	H34	1.095837
C12	H33	1.095311
C12	C14	1.529982
C13	C15	1.521814
C13	H36	1.094243
C13	H35	1.094232
C14	H37	1.103660
C14	H38	1.093948
C15	H39	1.091314
C15	H40	1.090237
C15	H41	1.091329

Total SCF energy

	Value	Units
Total Energy	-677.20548742	Eh
Nuclear Repulsion	1060.96783436	Eh
Electronic Energy	-1738.17332179	Eh
One Electron Energy	-3019.93991514	Eh
Two Electron Energy	1281.76659335	Eh
Potential Energy	-1351.03538843	Eh
Kinetic Energy	673.82990101	Eh
Virial Ratio	2.00500955
Dispersion correction	-0.015368125	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.59873	-12.84429	-0.24556
y	-19.50036	20.17776	0.67740
z	-4.77824	4.19233	-0.58590
μ [Debye]			2.36053

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20548742	Eh
Final Single Point Energy	-677.22085555
Nuclear Repulsion	1060.96783436	Eh
Dispersion correction	-0.015368125	Eh

Report data

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