dodine_CONF122_octanol

Title:	dodine_CONF122_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401895
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_CONF122_octanol
N	-2.233792	3.542188	0.166212
N	-2.378276	5.210258	1.837522
N	-0.537272	5.067565	0.461376
C	-0.445640	-1.500186	-0.575900
C	0.506609	-2.651336	-0.280497
C	-1.898432	-1.831124	-0.255531
C	1.959689	-2.326573	-0.600538
C	-2.884822	-0.718742	-0.597174
C	2.912126	-3.476550	-0.302149
C	-2.683631	0.565201	0.198596
C	4.365474	-3.159939	-0.628494
C	-3.721668	1.632423	-0.118976
C	5.313339	-4.315010	-0.333461
C	-3.473149	2.948766	0.603122
C	6.762384	-3.995867	-0.666110
C	-1.768431	4.547919	0.803472
H	-0.363769	-1.222533	-1.633290
H	-0.125683	-0.620865	-0.008221
H	0.198057	-3.535331	-0.849989
H	0.421723	-2.929420	0.776230
H	-1.988772	-2.081920	0.807595
H	-2.183124	-2.736675	-0.801502
H	2.268260	-1.442353	-0.031532
H	2.045165	-2.049192	-1.657285
H	-2.819488	-0.493865	-1.668023
H	-3.903190	-1.085294	-0.430686
H	2.829537	-3.749923	0.755853
H	2.598820	-4.361826	-0.866972
H	-2.717588	0.336198	1.270896
H	-1.688183	0.973249	0.007052
H	4.682704	-2.277101	-0.061933
H	4.449189	-2.884676	-1.686022
H	-4.718332	1.265923	0.148176
H	-3.742179	1.817073	-1.198543
H	4.995303	-5.197326	-0.898053
H	5.233499	-4.588877	0.723381
H	-4.327280	3.615021	0.414608
H	-3.491218	2.748625	1.687382
H	7.125618	-3.142768	-0.088842
H	7.419903	-4.839689	-0.450252
H	6.883468	-3.749745	-1.723403
H	-1.784092	5.720487	2.471891
H	-3.140748	4.742827	2.299416
H	-0.432015	6.064678	0.571500
H	-0.202604	4.744939	-0.433078

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	1.278341
N1	C14	1.441890
N2	C16	1.371081
N2	H42	1.007875
N2	H43	1.006579
N3	H44	1.008683
N3	C16	1.379425
N3	H45	1.008037
C4	C6	1.524061
C4	C5	1.522888
C4	H17	1.096297
C4	H18	1.094458
C5	H20	1.095996
C5	C7	1.522938
C5	H19	1.095889
C6	H21	1.096037
C6	H22	1.095060
C6	C8	1.525477
C7	H24	1.095883
C7	H23	1.095823
C7	C9	1.522701
C8	H25	1.096155
C8	H26	1.095058
C8	C10	1.523889
C9	C11	1.522814
C9	H27	1.095866
C9	H28	1.095855
C10	C12	1.522280
C10	H30	1.092753
C10	H29	1.097006
C11	C13	1.523050
C11	H32	1.095967
C11	H31	1.095915
C12	C14	1.521823
C12	H34	1.095437
C12	H33	1.095003
C13	H36	1.094666
C13	H35	1.094711
C13	C15	1.520605
C14	H37	1.099533
C14	H38	1.102725
C15	H39	1.092225
C15	H41	1.092294
C15	H40	1.091312

Solvation input


CPCM Dielectric	-0.02254254Eh
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	-677.23395278	Eh
Nuclear Repulsion	1053.66626484	Eh
Electronic Energy	-1730.90021762	Eh
One Electron Energy	-3006.07175573	Eh
Two Electron Energy	1275.17153810	Eh
Potential Energy	-1351.02838674	Eh
Kinetic Energy	673.79443396	Eh
Virial Ratio	2.00510470
Dispersion correction	-0.014835866	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.55264	-12.57622	-0.02357
y	-19.69850	20.91525	1.21675
z	-2.24820	3.30670	1.05851
μ [Debye]			4.09968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23395278	Eh
Final Single Point Energy	-677.24878865
CPCM Dielectric	-0.02254254	Eh
Nuclear Repulsion	1053.66626484	Eh
Dispersion correction	-0.014835866	Eh

Report data

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