dodine_CONF960_octanol

Title:	dodine_CONF960_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401739
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_CONF960_octanol
N	-3.033126	3.535673	0.335853
N	-1.579147	5.311318	0.910545
N	-2.690378	5.293114	-1.107239
C	0.363504	-1.479254	-0.367339
C	0.789894	-2.376679	-1.524052
C	-1.041537	-0.914112	-0.541014
C	2.217384	-2.908381	-1.420187
C	-1.474571	0.000582	0.598908
C	2.445116	-3.849407	-0.240537
C	-2.900439	0.516202	0.438171
C	3.802217	-4.548236	-0.252517
C	-3.360327	1.450272	1.553801
C	4.996425	-3.613718	-0.095064
C	-2.695387	2.821942	1.542426
C	6.319848	-4.362757	-0.029881
C	-2.453039	4.646288	0.087843
H	1.078178	-0.654147	-0.269392
H	0.409739	-2.034060	0.574975
H	0.689592	-1.816975	-2.459494
H	0.095768	-3.220885	-1.603216
H	-1.753831	-1.741846	-0.632254
H	-1.096989	-0.363205	-1.486326
H	2.910392	-2.062810	-1.368032
H	2.461053	-3.441495	-2.345382
H	-1.392453	-0.539270	1.548949
H	-0.774754	0.839892	0.667361
H	2.332517	-3.305886	0.702786
H	1.658438	-4.611410	-0.244400
H	-2.999497	1.029784	-0.521882
H	-3.578049	-0.341318	0.392040
H	3.908527	-5.118343	-1.182269
H	3.825510	-5.285673	0.556571
H	-3.178515	0.978647	2.524624
H	-4.442151	1.594236	1.482303
H	4.869312	-3.017343	0.814266
H	5.027727	-2.901185	-0.923777
H	-3.027313	3.365846	2.438504
H	-1.608990	2.691746	1.667531
H	6.340960	-5.060737	0.809665
H	6.494316	-4.940640	-0.939906
H	7.162680	-3.680386	0.090108
H	-0.932840	5.946572	0.470078
H	-1.158044	4.779462	1.654272
H	-2.686813	6.301344	-1.071530
H	-3.494022	4.933883	-1.597193

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	1.277292
N1	C14	1.441977
N2	H42	1.007607
N2	H43	1.006642
N2	C16	1.372148
N3	H44	1.008868
N3	C16	1.379469
N3	H45	1.007445
C4	H17	1.095972
C4	H18	1.094488
C4	C5	1.524849
C4	C6	1.524365
C5	C7	1.526834
C5	H19	1.094706
C5	H20	1.095793
C6	H21	1.095824
C6	H22	1.095531
C6	C8	1.524338
C7	H23	1.094518
C7	C9	1.526095
C7	H24	1.095249
C8	H26	1.094930
C8	C10	1.524729
C8	H25	1.095793
C9	H27	1.094510
C9	C11	1.526509
C9	H28	1.095229
C10	C12	1.525980
C10	H29	1.093289
C10	H30	1.093903
C11	H31	1.095793
C11	C13	1.524548
C11	H32	1.094979
C12	H33	1.094524
C12	H34	1.093700
C12	C14	1.524386
C13	C15	1.522090
C13	H36	1.093366
C13	H35	1.094852
C14	H38	1.101300
C14	H37	1.099528
C15	H41	1.091051
C15	H39	1.091998
C15	H40	1.092032

Solvation input


CPCM Dielectric	-0.02252118Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-677.23154087	Eh
Nuclear Repulsion	1063.12707523	Eh
Electronic Energy	-1740.35861610	Eh
One Electron Energy	-3024.78688672	Eh
Two Electron Energy	1284.42827062	Eh
Potential Energy	-1351.02075388	Eh
Kinetic Energy	673.78921301	Eh
Virial Ratio	2.00510891
Dispersion correction	-0.015514375	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.13926	-15.26663	0.87263
y	-20.33521	21.62543	1.29022
z	-0.07912	0.35873	0.27961
μ [Debye]			4.02241

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23154087	Eh
Final Single Point Energy	-677.24705524
CPCM Dielectric	-0.02252118	Eh
Nuclear Repulsion	1063.12707523	Eh
Dispersion correction	-0.015514375	Eh

Report data

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