dodine_CONF127_gas

Title:	dodine_CONF127_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402069
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_CONF127_gas
N	-0.953014	2.599624	0.539117
N	0.971405	2.043761	-0.723560
N	1.034478	2.117152	1.582786
C	-1.563447	-2.096279	0.804665
C	-0.467456	-3.145748	0.624349
C	-2.418665	-1.895474	-0.442385
C	0.696653	-2.697830	-0.258111
C	-3.549964	-0.885162	-0.263512
C	1.617065	-1.685331	0.413516
C	-3.103354	0.535282	0.072903
C	2.715651	-1.175661	-0.508930
C	-2.261948	1.191548	-1.014621
C	3.724819	-0.281003	0.200402
C	-1.790661	2.594889	-0.630170
C	4.751245	0.327812	-0.744912
C	0.277380	2.297708	0.433347
H	-1.116577	-1.146970	1.113579
H	-2.216612	-2.397065	1.630166
H	-0.914071	-4.053371	0.205838
H	-0.073153	-3.431819	1.604618
H	-2.853404	-2.859146	-0.727549
H	-1.788739	-1.599090	-1.286007
H	0.315457	-2.281523	-1.196416
H	1.288051	-3.573314	-0.543869
H	-4.153172	-0.864808	-1.177237
H	-4.218072	-1.241087	0.527417
H	1.046195	-0.828062	0.782118
H	2.067703	-2.149383	1.298318
H	-3.992299	1.150234	0.246855
H	-2.550849	0.548282	1.014465
H	2.255292	-0.625946	-1.337451
H	3.243293	-2.020652	-0.965305
H	-2.845475	1.252393	-1.939962
H	-1.387295	0.575808	-1.243533
H	4.239803	-0.860777	0.972063
H	3.189384	0.505668	0.741878
H	-1.323062	3.067534	-1.511262
H	-2.666832	3.213501	-0.416144
H	5.316315	-0.447308	-1.264926
H	4.275853	0.943058	-1.512947
H	5.468269	0.957332	-0.216920
H	1.961539	1.885667	-0.695221
H	0.603386	2.380010	-1.593432
H	1.939214	2.561625	1.583954
H	0.500244	2.356013	2.402991

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	1.271302
N1	C14	1.438370
N2	C16	1.372805
N2	H42	1.003076
N2	H43	1.002586
N3	C16	1.388167
N3	H44	1.008020
N3	H45	1.007570
C4	H17	1.093759
C4	H18	1.094782
C4	C5	1.528102
C4	C6	1.525403
C5	H20	1.094641
C5	H19	1.094713
C5	C7	1.527912
C6	H22	1.093777
C6	C8	1.527273
C6	H21	1.094980
C7	C9	1.524269
C7	H23	1.095006
C7	H24	1.094478
C8	H25	1.095065
C8	H26	1.094815
C8	C10	1.526531
C9	C11	1.522354
C9	H28	1.096035
C9	H27	1.093924
C10	H30	1.091774
C10	H29	1.094828
C10	C12	1.523600
C11	C13	1.523806
C11	H31	1.095703
C11	H32	1.095762
C12	C14	1.529470
C12	H33	1.095656
C12	H34	1.093871
C13	H36	1.094869
C13	C15	1.522440
C13	H35	1.093987
C14	H38	1.093693
C14	H37	1.103796
C15	H41	1.090502
C15	H40	1.092887
C15	H39	1.091114

Total SCF energy

	Value	Units
Total Energy	-677.19998519	Eh
Nuclear Repulsion	1206.53432001	Eh
Electronic Energy	-1883.73430521	Eh
One Electron Energy	-3311.02047997	Eh
Two Electron Energy	1427.28617477	Eh
Potential Energy	-1351.02329158	Eh
Kinetic Energy	673.82330639	Eh
Virial Ratio	2.00501122
Dispersion correction	-0.021414111	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.80057	-3.80062	0.99994
y	-8.69955	8.99336	0.29380
z	-3.31296	2.92992	-0.38304
μ [Debye]			2.82234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.19998519	Eh
Final Single Point Energy	-677.22139931
Nuclear Repulsion	1206.53432001	Eh
Dispersion correction	-0.021414111	Eh

Report data

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