dodine_CONF1672_octanol

Title:	dodine_CONF1672_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401856
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_CONF1672_octanol
N	-2.407861	4.043722	0.486341
N	-0.760693	4.815010	2.000391
N	-2.676118	6.034937	1.603345
C	-0.628676	-2.666379	0.695572
C	-0.131594	-4.027616	0.211752
C	-0.879565	-1.662268	-0.423008
C	1.192053	-4.011079	-0.551077
C	-1.487072	-0.352423	0.066268
C	2.367507	-3.487480	0.268176
C	-1.749000	0.630747	-1.070675
C	3.725043	-3.659407	-0.408249
C	-2.474020	1.908822	-0.663618
C	3.900367	-2.844253	-1.684727
C	-1.682029	2.815655	0.268245
C	5.294652	-2.980210	-2.279224
C	-1.949468	4.896928	1.319391
H	0.077373	-2.242003	1.416414
H	-1.560460	-2.818746	1.249837
H	-0.900611	-4.476149	-0.425780
H	-0.031194	-4.693699	1.074992
H	-1.545987	-2.111711	-1.168189
H	0.056463	-1.444302	-0.947656
H	1.082405	-3.427790	-1.469452
H	1.415987	-5.033201	-0.874899
H	-2.428293	-0.560924	0.587467
H	-0.821107	0.095955	0.810481
H	2.218968	-2.428462	0.503618
H	2.384975	-4.009531	1.230794
H	-0.798848	0.889005	-1.551769
H	-2.343589	0.124348	-1.837695
H	3.888938	-4.720006	-0.629672
H	4.510874	-3.375393	0.299284
H	-3.428918	1.657014	-0.190821
H	-2.720604	2.479218	-1.563671
H	3.696597	-1.790285	-1.469101
H	3.161671	-3.149780	-2.430662
H	-1.480048	2.278196	1.207430
H	-0.695412	2.999329	-0.184290
H	6.060853	-2.645128	-1.576998
H	5.517729	-4.017759	-2.536389
H	5.403347	-2.387729	-3.189091
H	-0.689298	5.339594	2.857883
H	-0.332417	3.906059	2.062796
H	-2.136796	6.863047	1.806483
H	-3.407592	6.214551	0.934056

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	1.443103
N1	C16	1.277520
N2	H42	1.007759
N2	C16	1.372464
N2	H43	1.006731
N3	C16	1.379752
N3	H44	1.008910
N3	H45	1.007603
C4	H17	1.094629
C4	C5	1.527789
C4	C6	1.523944
C4	H18	1.094827
C5	H20	1.094957
C5	C7	1.527816
C5	H19	1.094996
C6	C8	1.524516
C6	H21	1.096089
C6	H22	1.094949
C7	H24	1.095327
C7	H23	1.093463
C7	C9	1.525458
C8	H26	1.094717
C8	H25	1.095910
C8	C10	1.525736
C9	C11	1.526438
C9	H28	1.095206
C9	H27	1.094996
C10	C12	1.524738
C10	H30	1.094667
C10	H29	1.095873
C11	H32	1.094896
C11	H31	1.095792
C11	C13	1.524667
C12	H34	1.093732
C12	C14	1.522486
C12	H33	1.094886
C13	H36	1.093361
C13	C15	1.521822
C13	H35	1.094927
C14	H37	1.100785
C14	H38	1.100880
C15	H41	1.091195
C15	H39	1.092001
C15	H40	1.091973

Solvation input


CPCM Dielectric	-0.02356276Eh
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	-677.23087992	Eh
Nuclear Repulsion	1073.55750503	Eh
Electronic Energy	-1750.78838495	Eh
One Electron Energy	-3045.31392901	Eh
Two Electron Energy	1294.52554406	Eh
Potential Energy	-1351.01227351	Eh
Kinetic Energy	673.78139359	Eh
Virial Ratio	2.00511959
Dispersion correction	-0.015915294	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.43438	-12.42452	1.00986
y	-21.07539	21.71365	0.63826
z	-5.63194	6.64118	1.00924
μ [Debye]			3.97509

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23087992	Eh
Final Single Point Energy	-677.24679521
CPCM Dielectric	-0.02356276	Eh
Nuclear Repulsion	1073.55750503	Eh
Dispersion correction	-0.015915294	Eh

Report data

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