dodine_CONF64_gas

Title:	dodine_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401965
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_CONF64_gas
N	-0.857436	2.605561	0.738708
N	0.829341	2.550233	-0.950118
N	1.374845	2.634186	1.280246
C	-1.202893	-2.088368	0.123098
C	-0.222425	-3.018244	-0.580687
C	-2.425793	-1.773122	-0.730575
C	0.945746	-3.478180	0.288400
C	-3.463376	-0.892723	-0.037323
C	1.826624	-2.364205	0.849558
C	-2.954575	0.470322	0.425822
C	2.432651	-1.450927	-0.209545
C	-2.423454	1.346852	-0.700335
C	3.490446	-0.511586	0.356190
C	-1.927358	2.709594	-0.214343
C	4.039745	0.457834	-0.680578
C	0.351412	2.592777	0.350797
H	-0.696208	-1.157954	0.397387
H	-1.526702	-2.544192	1.066084
H	0.153709	-2.528067	-1.484551
H	-0.760541	-3.904701	-0.931213
H	-2.906075	-2.711773	-1.024759
H	-2.102412	-1.306124	-1.666487
H	1.571626	-4.159005	-0.297220
H	0.555841	-4.071818	1.121027
H	-4.311370	-0.748764	-0.714844
H	-3.860908	-1.432042	0.828241
H	1.259996	-1.758596	1.563941
H	2.633691	-2.823831	1.429128
H	-3.773793	0.998145	0.924361
H	-2.179630	0.351818	1.185859
H	1.647322	-0.854697	-0.685738
H	2.879189	-2.055959	-1.006812
H	-3.211442	1.503312	-1.445288
H	-1.607031	0.836835	-1.222387
H	4.308576	-1.098455	0.783829
H	3.060042	0.043702	1.197120
H	-1.677388	3.328052	-1.093535
H	-2.759685	3.228871	0.269890
H	4.787981	1.127392	-0.254633
H	4.512343	-0.077040	-1.505766
H	3.240343	1.067129	-1.105819
H	1.657348	3.100471	-1.112864
H	0.140536	2.676514	-1.672459
H	2.153569	2.021840	1.094054
H	1.027745	2.545956	2.221284

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	1.436615
N1	C16	1.269627
N2	C16	1.386581
N2	H42	1.007395
N2	H43	1.006069
N3	C16	1.383114
N3	H44	1.007991
N3	H45	1.006884
C4	C5	1.523581
C4	H18	1.096289
C4	H17	1.094365
C4	C6	1.524343
C5	H19	1.094861
C5	H20	1.094643
C5	C7	1.526917
C6	H22	1.094803
C6	H21	1.094660
C6	C8	1.527180
C7	H23	1.094623
C7	C9	1.527018
C7	H24	1.094395
C8	H26	1.094576
C8	H25	1.094921
C8	C10	1.526851
C9	H28	1.094767
C9	H27	1.094611
C9	C11	1.524154
C10	H30	1.091897
C10	H29	1.094649
C10	C12	1.522703
C11	C13	1.523597
C11	H31	1.094985
C11	H32	1.095945
C12	C14	1.529498
C12	H33	1.095609
C12	H34	1.095081
C13	H35	1.093904
C13	H36	1.095790
C13	C15	1.521970
C14	H38	1.094029
C14	H37	1.103609
C15	H40	1.091043
C15	H41	1.091382
C15	H39	1.090685

Total SCF energy

	Value	Units
Total Energy	-677.20260460	Eh
Nuclear Repulsion	1195.32334477	Eh
Electronic Energy	-1872.52594937	Eh
One Electron Energy	-3288.37609116	Eh
Two Electron Energy	1415.85014179	Eh
Potential Energy	-1351.02561013	Eh
Kinetic Energy	673.82300553	Eh
Virial Ratio	2.00501556
Dispersion correction	-0.020590320	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.40090	-2.77498	0.62592
y	-10.02106	9.98301	-0.03805
z	-3.26303	2.67710	-0.58592
μ [Debye]			2.18140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.2026046	Eh
Final Single Point Energy	-677.22319492
Nuclear Repulsion	1195.32334477	Eh
Dispersion correction	-0.020590320	Eh

Report data

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