dodine_CONF491_gas

Title:	dodine_CONF491_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401979
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_CONF491_gas
N	-0.448646	1.841234	-0.420202
N	0.974898	3.612364	0.297462
N	1.413500	2.439227	-1.627980
C	-1.513465	-2.564964	-0.710107
C	-0.210959	-2.516610	0.080119
C	-2.756368	-2.236564	0.116570
C	1.019161	-2.707672	-0.798481
C	-2.808394	-0.806602	0.654089
C	2.326693	-2.859482	-0.023307
C	-2.927678	0.252115	-0.436576
C	2.625252	-1.747286	0.979414
C	-2.830975	1.685972	0.072370
C	2.664342	-0.345177	0.384063
C	-1.445076	2.075815	0.585731
C	3.065177	0.703913	1.412425
C	0.563514	2.596408	-0.544680
H	-1.629211	-3.563495	-1.142945
H	-1.441382	-1.882076	-1.561903
H	-0.232465	-3.283653	0.863070
H	-0.132154	-1.556552	0.596930
H	-2.818862	-2.937290	0.955393
H	-3.647594	-2.418859	-0.492409
H	1.088702	-1.863989	-1.492654
H	0.884258	-3.594502	-1.426016
H	-3.660911	-0.715341	1.334786
H	-1.923172	-0.616514	1.266975
H	2.311971	-3.814169	0.511674
H	3.154224	-2.929686	-0.736404
H	-2.151223	0.112215	-1.190436
H	-3.884747	0.119181	-0.950960
H	3.587468	-1.959589	1.456664
H	1.887501	-1.768708	1.787974
H	-3.560737	1.853530	0.871543
H	-3.097571	2.370154	-0.737658
H	1.683946	-0.087117	-0.025462
H	3.366212	-0.327409	-0.456979
H	-1.506784	3.125207	0.920605
H	-1.210945	1.494070	1.486083
H	4.066521	0.515519	1.803852
H	3.051839	1.712417	0.998668
H	2.376742	0.701315	2.259227
H	1.384080	4.411366	-0.157729
H	0.337712	3.863962	1.033137
H	2.395315	2.449170	-1.396336
H	1.165745	1.627910	-2.172022

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	1.435201
N1	C16	1.268956
N2	H43	1.005249
N2	H42	1.006495
N2	C16	1.382247
N3	H44	1.008820
N3	C16	1.385901
N3	H45	1.007770
C4	C6	1.528414
C4	H18	1.094115
C4	C5	1.524243
C4	H17	1.094445
C5	H20	1.093168
C5	H19	1.096280
C5	C7	1.523692
C6	C8	1.528537
C6	H21	1.094781
C6	H22	1.094701
C7	C9	1.527606
C7	H23	1.094766
C7	H24	1.094745
C8	H26	1.093335
C8	H25	1.094743
C8	C10	1.524684
C9	C11	1.526947
C9	H27	1.094463
C9	H28	1.094643
C10	C12	1.524573
C10	H29	1.091219
C10	H30	1.094643
C11	C13	1.523772
C11	H31	1.094851
C11	H32	1.094762
C12	C14	1.528474
C12	H33	1.095128
C12	H34	1.093309
C13	H35	1.093381
C13	H36	1.095577
C13	C15	1.522756
C14	H38	1.097214
C14	H37	1.103255
C15	H39	1.091511
C15	H40	1.090162
C15	H41	1.091340

Total SCF energy

	Value	Units
Total Energy	-677.20184932	Eh
Nuclear Repulsion	1208.06136360	Eh
Electronic Energy	-1885.26321292	Eh
One Electron Energy	-3314.29062635	Eh
Two Electron Energy	1429.02741343	Eh
Potential Energy	-1351.02376199	Eh
Kinetic Energy	673.82191266	Eh
Virial Ratio	2.00501607
Dispersion correction	-0.021469550	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.47062	-0.98482	0.48580
y	-8.33966	9.13198	0.79233
z	3.81759	-3.60933	0.20826
μ [Debye]			2.42093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20184932	Eh
Final Single Point Energy	-677.22331887
Nuclear Repulsion	1208.0613636	Eh
Dispersion correction	-0.021469550	Eh

Report data

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