dodine_CONF537_gas

Title:	dodine_CONF537_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401975
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_CONF537_gas
N	-2.163799	3.416135	0.943795
N	-2.203431	5.215051	-0.605754
N	-0.810659	5.257025	1.226870
C	-0.813424	-2.022756	-1.215434
C	0.263160	-3.095167	-1.072954
C	-1.120557	-1.263182	0.069895
C	1.654293	-2.551267	-0.768224
C	-2.223998	-0.225927	-0.096939
C	2.721207	-3.637302	-0.713350
C	-2.576762	0.476070	1.209015
C	4.114796	-3.097290	-0.419155
C	-3.679433	1.521231	1.080641
C	5.183203	-4.181447	-0.358204
C	-3.267991	2.760864	0.295192
C	6.570146	-3.632116	-0.056617
C	-1.772515	4.547685	0.524632
H	-1.735069	-2.491966	-1.574031
H	-0.516526	-1.313434	-1.996000
H	0.308993	-3.677049	-1.999115
H	-0.030896	-3.802629	-0.289856
H	-0.220157	-0.762734	0.438652
H	-1.407620	-1.978412	0.849058
H	1.647133	-2.010932	0.183246
H	1.927151	-1.813196	-1.530942
H	-1.909274	0.506851	-0.846692
H	-3.119562	-0.709303	-0.504292
H	2.448824	-4.374887	0.049438
H	2.735732	-4.181377	-1.664227
H	-2.887030	-0.278513	1.938721
H	-1.686864	0.956770	1.622991
H	4.100074	-2.550377	0.530024
H	4.388590	-2.361874	-1.183659
H	-3.989771	1.841498	2.078430
H	-4.560824	1.075574	0.607477
H	5.202888	-4.724323	-1.308130
H	4.907757	-4.918300	0.402330
H	-3.016819	2.466312	-0.734750
H	-4.150416	3.416431	0.211623
H	7.316878	-4.425530	-0.017038
H	6.887818	-2.919694	-0.819855
H	6.590555	-3.113468	0.903253
H	-2.222258	6.218744	-0.536999
H	-3.019794	4.839066	-1.055948
H	-0.085449	5.661594	0.654813
H	-0.431436	4.706930	1.980844

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	1.438508
N1	C16	1.268545
N2	H42	1.006221
N2	H43	1.005230
N2	C16	1.381607
N3	C16	1.386170
N3	H44	1.008392
N3	H45	1.007418
C4	H18	1.095705
C4	C6	1.524255
C4	H17	1.094614
C4	C5	1.526237
C5	C7	1.524447
C5	H20	1.095543
C5	H19	1.094743
C6	H22	1.095926
C6	C8	1.523586
C6	H21	1.094144
C7	H23	1.094216
C7	H24	1.095874
C7	C9	1.523413
C8	H25	1.094598
C8	H26	1.096186
C8	C10	1.524060
C9	C11	1.523238
C9	H28	1.095626
C9	H27	1.095477
C10	C12	1.524705
C10	H30	1.092871
C10	H29	1.094592
C11	H32	1.095567
C11	H31	1.095569
C11	C13	1.523353
C12	C14	1.524108
C12	H33	1.092915
C12	H34	1.095146
C13	H35	1.094286
C13	C15	1.521949
C13	H36	1.094182
C14	H37	1.100286
C14	H38	1.102463
C15	H41	1.091221
C15	H39	1.090266
C15	H40	1.091326

Total SCF energy

	Value	Units
Total Energy	-677.20615579	Eh
Nuclear Repulsion	1062.28080483	Eh
Electronic Energy	-1739.48696062	Eh
One Electron Energy	-3022.68484507	Eh
Two Electron Energy	1283.19788445	Eh
Potential Energy	-1351.03757993	Eh
Kinetic Energy	673.83142414	Eh
Virial Ratio	2.00500827
Dispersion correction	-0.015199355	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.40351	-12.39728	0.00623
y	-19.44259	20.28139	0.83881
z	-3.37945	2.82697	-0.55247
μ [Debye]			2.55303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20615579	Eh
Final Single Point Energy	-677.22135514
Nuclear Repulsion	1062.28080483	Eh
Dispersion correction	-0.015199355	Eh

Report data

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