dodine_CONF2_gas

Title:	dodine_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402031
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_CONF2_gas
N	0.101024	1.917694	0.148287
N	-0.950362	2.988608	-1.709254
N	1.080218	1.938701	-1.925694
C	-1.461364	-1.739551	-0.901605
C	-0.476351	-2.881790	-1.135791
C	-2.158173	-1.791279	0.453716
C	0.714215	-2.917802	-0.179919
C	-3.230699	-0.716924	0.636973
C	1.564415	-1.650865	-0.185241
C	-2.724622	0.716063	0.482759
C	2.867748	-1.821940	0.587731
C	-1.729370	1.148181	1.556663
C	3.743241	-0.572304	0.638705
C	-0.857564	2.328888	1.132898
C	3.173539	0.548938	1.498842
C	0.046562	2.274619	-1.068899
H	-2.219612	-1.760061	-1.691832
H	-0.939532	-0.785397	-1.014110
H	-0.098085	-2.813788	-2.161024
H	-1.009706	-3.836002	-1.076409
H	-1.416584	-1.715350	1.254056
H	-2.623905	-2.774398	0.578920
H	1.344663	-3.771761	-0.448856
H	0.372998	-3.117787	0.840745
H	-4.028165	-0.888113	-0.093109
H	-3.693873	-0.837512	1.621414
H	1.800800	-1.381695	-1.223134
H	0.992970	-0.811079	0.220186
H	-2.275708	0.826641	-0.507093
H	-3.580046	1.399100	0.495126
H	3.436792	-2.641097	0.135989
H	2.643771	-2.143831	1.610993
H	-1.053288	0.328572	1.811866
H	-2.266168	1.400245	2.475963
H	3.913067	-0.209106	-0.381455
H	4.730469	-0.848420	1.019530
H	-1.507570	3.168784	0.832643
H	-0.308984	2.687966	2.008391
H	3.858051	1.397538	1.538653
H	2.217112	0.920377	1.128359
H	3.020329	0.207029	2.524891
H	-0.626115	3.639229	-2.405764
H	-1.659207	3.382186	-1.114872
H	0.789370	1.614818	-2.834703
H	1.739603	1.313204	-1.490033

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	1.269608
N1	C14	1.434375
N2	H43	1.005313
N2	H42	1.006762
N2	C16	1.383363
N3	H45	1.007887
N3	C16	1.383974
N3	H44	1.007864
C4	H17	1.095363
C4	H18	1.093332
C4	C5	1.526369
C4	C6	1.524832
C5	H20	1.094767
C5	H19	1.094903
C5	C7	1.527231
C6	H22	1.095037
C6	H21	1.093738
C6	C8	1.529096
C7	H23	1.095006
C7	C9	1.525778
C7	H24	1.094613
C8	H25	1.094659
C8	H26	1.094621
C8	C10	1.527530
C9	H27	1.097976
C9	H28	1.093691
C9	C11	1.524936
C10	H30	1.094734
C10	H29	1.092501
C10	C12	1.526605
C11	C13	1.526655
C11	H31	1.094943
C11	H32	1.095831
C12	H33	1.092691
C12	H34	1.093984
C12	C14	1.527642
C13	C15	1.523673
C13	H35	1.096120
C13	H36	1.093566
C14	H38	1.093785
C14	H37	1.103669
C15	H39	1.090992
C15	H40	1.090861
C15	H41	1.092315

Total SCF energy

	Value	Units
Total Energy	-677.20134214	Eh
Nuclear Repulsion	1223.42482954	Eh
Electronic Energy	-1900.62617168	Eh
One Electron Energy	-3344.98004118	Eh
Two Electron Energy	1444.35386950	Eh
Potential Energy	-1351.02328730	Eh
Kinetic Energy	673.82194516	Eh
Virial Ratio	2.00501527
Dispersion correction	-0.022579267	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.64389	-2.12493	-0.48104
y	-7.84679	8.39764	0.55085
z	3.75881	-4.44440	-0.68559
μ [Debye]			2.54798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20134214	Eh
Final Single Point Energy	-677.22392141
Nuclear Repulsion	1223.42482954	Eh
Dispersion correction	-0.022579267	Eh

Report data

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