dodine_CONF124_octanol

Title:	dodine_CONF124_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401891
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_CONF124_octanol
N	-0.311371	2.034859	0.012562
N	0.076810	4.319932	0.487946
N	1.476375	2.685533	1.306530
C	-1.243325	-2.300755	0.147380
C	-0.279767	-3.243895	-0.561405
C	-2.495401	-2.019966	-0.676196
C	0.931544	-3.655230	0.271539
C	-3.449516	-1.004719	-0.049074
C	1.794302	-2.508485	0.794484
C	-2.836201	0.366306	0.230770
C	2.308395	-1.556627	-0.280389
C	-2.307971	1.082990	-1.005707
C	3.383569	-0.608716	0.237968
C	-1.539493	2.354526	-0.674575
C	3.813677	0.426070	-0.790044
C	0.354777	2.979380	0.559952
H	-0.729044	-1.360976	0.368906
H	-1.530868	-2.724071	1.117030
H	0.051917	-2.777528	-1.495172
H	-0.816599	-4.150511	-0.860105
H	-3.036753	-2.958338	-0.834808
H	-2.200161	-1.682277	-1.674812
H	1.558583	-4.321237	-0.330223
H	0.591217	-4.253927	1.122737
H	-4.316513	-0.883468	-0.707000
H	-3.840752	-1.413929	0.888206
H	1.243100	-1.932697	1.545096
H	2.648289	-2.941314	1.326344
H	-3.594258	0.998832	0.705084
H	-2.031448	0.272285	0.964471
H	1.478015	-0.966611	-0.683372
H	2.711099	-2.130308	-1.122927
H	-3.143438	1.330955	-1.668432
H	-1.646292	0.427259	-1.579021
H	4.253286	-1.190015	0.559906
H	3.017349	-0.103359	1.137880
H	-1.342705	2.896120	-1.610610
H	-2.200989	3.012322	-0.086755
H	4.576261	1.097491	-0.391747
H	4.229719	-0.048949	-1.680926
H	2.971480	1.040613	-1.114192
H	0.427554	4.900368	1.233631
H	-0.848656	4.581962	0.189943
H	2.225298	3.360380	1.264997
H	1.806670	1.742768	1.172190

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	1.443131
N1	C16	1.278870
N2	C16	1.370960
N2	H42	1.007955
N2	H43	1.006952
N3	C16	1.379024
N3	H45	1.007942
N3	H44	1.008974
C4	C5	1.523264
C4	H18	1.096403
C4	H17	1.093958
C4	C6	1.524734
C5	H19	1.095186
C5	H20	1.095154
C5	C7	1.526521
C6	H22	1.094730
C6	H21	1.094880
C6	C8	1.527856
C7	C9	1.527366
C7	H24	1.094897
C7	H23	1.094925
C8	H26	1.094994
C8	H25	1.095104
C8	C10	1.527802
C9	H28	1.095221
C9	H27	1.094885
C9	C11	1.525017
C10	H30	1.093062
C10	H29	1.095314
C10	C12	1.523659
C11	C13	1.524214
C11	H32	1.095970
C11	H31	1.095466
C12	H34	1.093842
C12	H33	1.094850
C12	C14	1.522173
C13	H36	1.095146
C13	H35	1.094514
C13	C15	1.520718
C14	H38	1.102635
C14	H37	1.099187
C15	H39	1.091321
C15	H40	1.091973
C15	H41	1.091802

Solvation input


CPCM Dielectric	-0.02193193Eh
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	-677.23046464	Eh
Nuclear Repulsion	1180.04824011	Eh
Electronic Energy	-1857.27870474	Eh
One Electron Energy	-3258.96524333	Eh
Two Electron Energy	1401.68653859	Eh
Potential Energy	-1351.00956313	Eh
Kinetic Energy	673.77909849	Eh
Virial Ratio	2.00512240
Dispersion correction	-0.019609693	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.22845	-1.85331	0.37514
y	-9.49820	11.01312	1.51492
z	-2.27295	2.64328	0.37033
μ [Debye]			4.07707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23046464	Eh
Final Single Point Energy	-677.25007433
CPCM Dielectric	-0.02193193	Eh
Nuclear Repulsion	1180.04824011	Eh
Dispersion correction	-0.019609693	Eh

Report data

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