dodine_CONF98_gas

Title:	dodine_CONF98_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401926
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_CONF98_gas
N	-0.743618	1.979320	-0.049339
N	-1.078425	3.791557	1.462107
N	0.721617	2.379734	1.675733
C	-1.431878	-2.304398	0.281395
C	-0.059567	-1.744523	-0.075574
C	-2.500585	-2.076686	-0.788037
C	0.980338	-2.015220	1.006548
C	-2.697436	-0.616862	-1.194025
C	2.342240	-1.380665	0.738102
C	-3.121357	0.287512	-0.043063
C	3.089029	-1.964255	-0.455028
C	-3.187094	1.768870	-0.401388
C	4.456190	-1.327129	-0.671283
C	-1.851953	2.349629	-0.884214
C	5.206464	-1.916752	-1.856762
C	-0.419207	2.686174	0.954619
H	-1.758221	-1.869798	1.231176
H	-1.347577	-3.380023	0.466463
H	-0.126812	-0.663278	-0.231049
H	0.264665	-2.175121	-1.028637
H	-3.450678	-2.487198	-0.431282
H	-2.239396	-2.655565	-1.679364
H	1.103810	-3.094981	1.145814
H	0.596225	-1.634970	1.959156
H	-1.771141	-0.242985	-1.636363
H	-3.449047	-0.566807	-1.988568
H	2.213444	-0.302957	0.581077
H	2.968820	-1.483757	1.629927
H	-4.100059	-0.034268	0.327119
H	-2.428640	0.170904	0.792455
H	2.492708	-1.845345	-1.364382
H	3.208957	-3.043943	-0.311339
H	-3.529385	2.322316	0.478895
H	-3.938643	1.938550	-1.179224
H	5.057604	-1.441114	0.235886
H	4.332745	-0.249625	-0.816421
H	-1.647501	1.976523	-1.890566
H	-1.969300	3.439515	-1.007142
H	5.382349	-2.985270	-1.722045
H	4.642432	-1.792592	-2.782623
H	6.176411	-1.439083	-1.997039
H	-0.478808	4.514140	1.824965
H	-1.822449	4.158361	0.893635
H	0.617397	2.423242	2.677051
H	1.134011	1.512348	1.371936

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	1.269967
N1	C14	1.436159
N2	C16	1.383468
N2	H42	1.006644
N2	H43	1.005623
N3	C16	1.383976
N3	H45	1.007333
N3	H44	1.007667
C4	H17	1.094286
C4	H18	1.094681
C4	C6	1.528945
C4	C5	1.524508
C5	C7	1.525014
C5	H20	1.094929
C5	H19	1.094434
C6	H21	1.094747
C6	H22	1.094433
C6	C8	1.527960
C7	H23	1.095684
C7	H24	1.095260
C7	C9	1.526270
C8	C10	1.523914
C8	H26	1.094862
C8	H25	1.092460
C9	H28	1.094798
C9	H27	1.096677
C9	C11	1.523755
C10	C12	1.525497
C10	H30	1.091579
C10	H29	1.094730
C11	H32	1.095790
C11	H31	1.093921
C11	C13	1.523754
C12	H34	1.094827
C12	C14	1.533950
C12	H33	1.094698
C13	H35	1.094371
C13	H36	1.094221
C13	C15	1.521817
C14	H38	1.103056
C14	H37	1.092590
C15	H40	1.091222
C15	H39	1.091245
C15	H41	1.090249

Total SCF energy

	Value	Units
Total Energy	-677.20220424	Eh
Nuclear Repulsion	1169.02140483	Eh
Electronic Energy	-1846.22360908	Eh
One Electron Energy	-3236.18507402	Eh
Two Electron Energy	1389.96146494	Eh
Potential Energy	-1351.03162948	Eh
Kinetic Energy	673.82942523	Eh
Virial Ratio	2.00500539
Dispersion correction	-0.019353899	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.69592	-5.81279	-0.11687
y	-10.69122	11.50809	0.81687
z	-3.92761	4.51251	0.58490
μ [Debye]			2.57093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20220424	Eh
Final Single Point Energy	-677.22155814
Nuclear Repulsion	1169.02140483	Eh
Dispersion correction	-0.019353899	Eh

Report data

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