dodine_CONF1413_octanol

Title:	dodine_CONF1413_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401876
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_CONF1413_octanol
N	-1.265810	3.126118	0.673307
N	-1.212717	5.254524	-0.357931
N	0.699148	4.311026	0.513679
C	-0.624716	-2.092608	-0.345801
C	-0.004825	-3.256023	-1.111210
C	-2.145184	-2.054675	-0.458017
C	1.521661	-3.266267	-1.105720
C	-2.806150	-0.942823	0.352721
C	2.137487	-3.483464	0.272506
C	-2.426244	0.463397	-0.094871
C	3.649819	-3.694980	0.245916
C	-3.132379	1.557403	0.694432
C	4.462985	-2.525168	-0.304036
C	-2.657244	2.957984	0.332445
C	4.296766	-1.235603	0.487449
C	-0.655137	4.179725	0.286490
H	-0.197044	-1.157701	-0.721547
H	-0.348810	-2.148420	0.712338
H	-0.352670	-3.218854	-2.148877
H	-0.376148	-4.202454	-0.702434
H	-2.547387	-3.018896	-0.130204
H	-2.429513	-1.953709	-1.511477
H	1.884205	-2.326640	-1.535616
H	1.872002	-4.058168	-1.776500
H	-3.893470	-1.057479	0.291853
H	-2.549308	-1.066391	1.410815
H	1.893017	-2.645528	0.931503
H	1.674221	-4.363971	0.730414
H	-1.347058	0.605330	-0.002335
H	-2.659551	0.579216	-1.160127
H	3.871368	-4.589460	-0.345634
H	3.994010	-3.913961	1.262113
H	-2.979228	1.396934	1.766680
H	-4.211889	1.496154	0.525148
H	4.205229	-2.346450	-1.351831
H	5.519172	-2.809172	-0.304536
H	-2.853516	3.116310	-0.740612
H	-3.291847	3.686083	0.857601
H	3.278504	-0.846815	0.433003
H	4.534213	-1.385264	1.543268
H	4.959425	-0.454024	0.111969
H	-0.597095	5.821674	-0.919034
H	-2.115063	5.115979	-0.782544
H	1.027004	5.247809	0.694840
H	1.054354	3.647208	1.183499

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	1.442409
N1	C16	1.277747
N2	H42	1.007713
N2	C16	1.371629
N2	H43	1.006836
N3	H45	1.007712
N3	H44	1.008896
N3	C16	1.379472
C4	C6	1.525075
C4	H17	1.094596
C4	H18	1.094942
C4	C5	1.524352
C5	H19	1.095048
C5	C7	1.526530
C5	H20	1.095769
C6	H21	1.094966
C6	H22	1.095817
C6	C8	1.526561
C7	H24	1.095350
C7	C9	1.525098
C7	H23	1.095056
C8	H26	1.095810
C8	H25	1.095041
C8	C10	1.523851
C9	C11	1.527283
C9	H27	1.093700
C9	H28	1.095257
C10	H29	1.092406
C10	H30	1.096639
C10	C12	1.522654
C11	C13	1.527137
C11	H32	1.095024
C11	H31	1.095039
C12	H33	1.094953
C12	C14	1.522634
C12	H34	1.094418
C13	H35	1.093733
C13	H36	1.093704
C13	C15	1.522188
C14	H38	1.099381
C14	H37	1.102289
C15	H39	1.091319
C15	H41	1.091315
C15	H40	1.092489

Solvation input


CPCM Dielectric	-0.02246609Eh
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	-677.23056443	Eh
Nuclear Repulsion	1100.01095503	Eh
Electronic Energy	-1777.24151946	Eh
One Electron Energy	-3098.81296992	Eh
Two Electron Energy	1321.57145045	Eh
Potential Energy	-1351.02145049	Eh
Kinetic Energy	673.79088606	Eh
Virial Ratio	2.00510496
Dispersion correction	-0.016203531	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.38562	-6.21391	0.17172
y	-15.72969	17.18773	1.45805
z	-1.68251	1.04456	-0.63795
μ [Debye]			4.06875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23056443	Eh
Final Single Point Energy	-677.24676796
CPCM Dielectric	-0.02246609	Eh
Nuclear Repulsion	1100.01095503	Eh
Dispersion correction	-0.016203531	Eh

Report data

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