dodine_CONF1382_gas

Title:	dodine_CONF1382_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402061
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_CONF1382_gas
N	-1.839825	2.314780	0.890946
N	-0.952014	4.519130	0.869615
N	-0.702245	3.154285	2.704673
C	-0.787465	-2.031520	0.451368
C	0.259595	-1.010873	0.896267
C	-1.319981	-1.827103	-0.967356
C	1.499822	-0.932335	0.009116
C	-1.864576	-0.428178	-1.248621
C	2.283271	-2.235988	-0.083173
C	-3.023344	-0.027816	-0.344843
C	3.559074	-2.115507	-0.906895
C	-3.544836	1.385127	-0.583934
C	4.345436	-3.417628	-0.991967
C	-2.496199	2.476106	-0.376715
C	5.608060	-3.299369	-1.833293
C	-1.212918	3.281526	1.423115
H	-1.618427	-2.004451	1.161178
H	-0.377342	-3.042645	0.527893
H	0.572075	-1.258819	1.916311
H	-0.202215	-0.020812	0.957945
H	-2.105645	-2.565938	-1.155058
H	-0.529080	-2.050187	-1.690314
H	2.158352	-0.148536	0.397147
H	1.220747	-0.606070	-0.998239
H	-1.052880	0.298169	-1.151030
H	-2.185432	-0.376939	-2.294570
H	2.533373	-2.580082	0.926905
H	1.654689	-3.019587	-0.518293
H	-3.846114	-0.737582	-0.481287
H	-2.722069	-0.101829	0.701094
H	4.197277	-1.333641	-0.480456
H	3.307300	-1.776839	-1.917993
H	-4.381096	1.569965	0.095550
H	-3.944530	1.475583	-1.599234
H	3.703422	-4.201378	-1.405393
H	4.607491	-3.747220	0.018002
H	-1.767754	2.433552	-1.197790
H	-3.005267	3.449283	-0.481667
H	5.373600	-3.013755	-2.860058
H	6.283237	-2.542369	-1.430607
H	6.155779	-4.241267	-1.871240
H	-0.946929	5.291935	1.514215
H	-1.429748	4.729283	0.010439
H	0.236400	3.503052	2.821190
H	-0.798641	2.210675	3.044142

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	1.269178
N1	C14	1.436599
N2	H42	1.006361
N2	C16	1.380615
N2	H43	1.005275
N3	H44	1.008102
N3	H45	1.007438
N3	C16	1.385413
C4	H17	1.093188
C4	C6	1.529097
C4	C5	1.528395
C4	H18	1.093815
C5	H19	1.095267
C5	H20	1.094209
C5	C7	1.526882
C6	C8	1.527313
C6	H21	1.094704
C6	H22	1.094513
C7	H23	1.094793
C7	H24	1.095032
C7	C9	1.523752
C8	H25	1.093597
C8	H26	1.095255
C8	C10	1.523105
C9	C11	1.523387
C9	H27	1.095997
C9	H28	1.094748
C10	C12	1.524968
C10	H30	1.090976
C10	H29	1.095142
C11	H31	1.095659
C11	H32	1.095630
C11	C13	1.523523
C12	H34	1.094884
C12	C14	1.527355
C12	H33	1.093249
C13	H36	1.094231
C13	C15	1.521852
C13	H35	1.094243
C14	H37	1.098457
C14	H38	1.103285
C15	H40	1.091361
C15	H41	1.090233
C15	H39	1.091235

Total SCF energy

	Value	Units
Total Energy	-677.20293539	Eh
Nuclear Repulsion	1141.17035663	Eh
Electronic Energy	-1818.37329201	Eh
One Electron Energy	-3180.59347471	Eh
Two Electron Energy	1362.22018270	Eh
Potential Energy	-1351.03095090	Eh
Kinetic Energy	673.82801551	Eh
Virial Ratio	2.00500858
Dispersion correction	-0.018376872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.15278	-9.87061	0.28217
y	-13.82975	14.85331	1.02355
z	-6.99376	7.12479	0.13103
μ [Debye]			2.71919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20293539	Eh
Final Single Point Energy	-677.22131226
Nuclear Repulsion	1141.17035663	Eh
Dispersion correction	-0.018376872	Eh

Report data

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