dodine_CONF212_gas

Title:	dodine_CONF212_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402024
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_CONF212_gas
N	-0.273896	1.867030	-0.444888
N	0.554681	4.089078	-0.570289
N	1.699904	2.336829	-1.529887
C	-1.632685	-2.674574	-0.737138
C	-0.410046	-3.567725	-0.534469
C	-2.254632	-2.163389	0.558958
C	0.797076	-2.874582	0.096840
C	-3.337992	-1.107782	0.337672
C	1.328417	-1.699508	-0.717448
C	-2.803283	0.250234	-0.117281
C	2.585303	-1.058327	-0.135622
C	-2.050748	1.008122	0.969880
C	2.352768	-0.337899	1.187990
C	-1.339033	2.247823	0.445134
C	3.561364	0.473620	1.631050
C	0.583788	2.729624	-0.810841
H	-2.391993	-3.234670	-1.291938
H	-1.362879	-1.833632	-1.380923
H	-0.111081	-3.980736	-1.503233
H	-0.690471	-4.427086	0.083348
H	-1.479654	-1.754906	1.212902
H	-2.679237	-3.012380	1.103731
H	1.597600	-3.611951	0.217923
H	0.547385	-2.545349	1.109087
H	-4.051778	-1.482318	-0.402987
H	-3.909726	-0.974666	1.261843
H	1.537479	-2.048500	-1.734918
H	0.561262	-0.923439	-0.808413
H	-2.146469	0.128970	-0.981799
H	-3.639021	0.868318	-0.460824
H	2.981025	-0.334328	-0.856260
H	3.370323	-1.813543	-0.015386
H	-1.298629	0.366219	1.436280
H	-2.747497	1.298748	1.762589
H	2.094004	-1.060537	1.966789
H	1.487666	0.322631	1.079518
H	-2.076570	2.889840	-0.060386
H	-0.972690	2.825859	1.309539
H	4.445542	-0.155915	1.748294
H	3.798352	1.245108	0.896390
H	3.384133	0.969495	2.586047
H	1.450103	4.528066	-0.435439
H	-0.138888	4.406978	0.084526
H	1.940606	2.935501	-2.304605
H	1.643011	1.367665	-1.800266

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	1.439326
N1	C16	1.270280
N2	H42	1.006318
N2	C16	1.380879
N2	H43	1.005426
N3	H45	1.007780
N3	H44	1.008233
N3	C16	1.384569
C4	H18	1.092903
C4	C5	1.527625
C4	H17	1.094559
C4	C6	1.525776
C5	H19	1.094743
C5	H20	1.094914
C5	C7	1.528444
C6	H22	1.094465
C6	H21	1.093203
C6	C8	1.528706
C7	H23	1.095086
C7	H24	1.093336
C7	C9	1.525184
C8	H26	1.094848
C8	H25	1.094689
C8	C10	1.528759
C9	H27	1.095786
C9	H28	1.095027
C9	C11	1.526236
C10	H29	1.092475
C10	H30	1.094764
C10	C12	1.524015
C11	H32	1.095931
C11	H31	1.095486
C11	C13	1.524807
C12	C14	1.522746
C12	H33	1.093276
C12	H34	1.094674
C13	H35	1.093477
C13	C15	1.521700
C13	H36	1.093832
C14	H38	1.102510
C14	H37	1.100771
C15	H39	1.091710
C15	H40	1.091367
C15	H41	1.090560

Total SCF energy

	Value	Units
Total Energy	-677.20296276	Eh
Nuclear Repulsion	1208.53056563	Eh
Electronic Energy	-1885.73352839	Eh
One Electron Energy	-3315.38897885	Eh
Two Electron Energy	1429.65545046	Eh
Potential Energy	-1351.02247120	Eh
Kinetic Energy	673.81950844	Eh
Virial Ratio	2.00502131
Dispersion correction	-0.021581446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.38998	-1.10311	0.28687
y	-8.63439	9.70603	1.07164
z	4.25070	-4.38533	-0.13463
μ [Debye]			2.84049

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20296276	Eh
Final Single Point Energy	-677.22454421
Nuclear Repulsion	1208.53056563	Eh
Dispersion correction	-0.021581446	Eh

Report data

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