dodine_CONF517_octanol

Title:	dodine_CONF517_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401797
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_CONF517_octanol
N	-2.473984	4.209322	0.292921
N	-2.182898	4.704993	2.588553
N	-2.475137	6.384728	1.039102
C	-0.555384	-2.480384	0.400352
C	0.625933	-2.393325	-0.559883
C	-1.796437	-1.714835	-0.051645
C	1.812615	-3.243871	-0.121424
C	-1.626146	-0.200272	-0.115355
C	2.994809	-3.173605	-1.080331
C	-2.917683	0.510046	-0.510868
C	4.178124	-4.028159	-0.642106
C	-2.790369	2.017188	-0.705277
C	5.360719	-3.962133	-1.600639
C	-2.478493	2.792259	0.567558
C	6.535426	-4.821095	-1.155501
C	-2.378834	5.027932	1.269295
H	-0.247952	-2.123563	1.389491
H	-0.823282	-3.533797	0.531431
H	0.951074	-1.353482	-0.663886
H	0.301651	-2.710961	-1.557493
H	-2.620097	-1.946452	0.631564
H	-2.109855	-2.084420	-1.034455
H	1.492311	-4.286559	-0.018387
H	2.136609	-2.927264	0.876218
H	-1.277486	0.160477	0.857917
H	-0.843422	0.061115	-0.834712
H	2.670169	-3.488730	-2.078208
H	3.317942	-2.131814	-1.182229
H	-3.284831	0.069650	-1.443435
H	-3.689658	0.303782	0.239353
H	3.854886	-5.070003	-0.539157
H	4.504321	-3.713252	0.355413
H	-3.727763	2.402579	-1.116773
H	-2.019334	2.228458	-1.453281
H	5.687710	-2.922646	-1.702356
H	5.036700	-4.276382	-2.597735
H	-3.226899	2.511328	1.326993
H	-1.511933	2.457756	0.969768
H	7.366575	-4.760572	-1.859893
H	6.910834	-4.507742	-0.179182
H	6.251739	-5.872456	-1.074615
H	-2.485666	5.379687	3.273143
H	-2.381389	3.756059	2.860268
H	-1.918896	6.974566	1.639438
H	-2.373929	6.629971	0.067091

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	1.277686
N1	C14	1.443438
N2	H42	1.007742
N2	H43	1.006828
N2	C16	1.372269
N3	H45	1.007568
N3	C16	1.379550
N3	H44	1.008819
C4	C5	1.524841
C4	H17	1.095551
C4	H18	1.094820
C4	C6	1.526623
C5	C7	1.524431
C5	H19	1.094444
C5	H20	1.096028
C6	C8	1.525437
C6	H21	1.094914
C6	H22	1.095783
C7	H24	1.095674
C7	C9	1.523818
C7	H23	1.095632
C8	H26	1.094739
C8	C10	1.526123
C8	H25	1.094971
C9	H27	1.095652
C9	H28	1.095503
C9	C11	1.523988
C10	H30	1.096048
C10	C12	1.524953
C10	H29	1.094727
C11	H31	1.095683
C11	H32	1.095726
C11	C13	1.523705
C12	H34	1.094824
C12	H33	1.093875
C12	C14	1.522534
C13	H36	1.094505
C13	C15	1.521808
C13	H35	1.094442
C14	H38	1.099047
C14	H37	1.102622
C15	H41	1.091962
C15	H39	1.091164
C15	H40	1.091934

Solvation input


CPCM Dielectric	-0.02358762Eh
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	-677.23341962	Eh
Nuclear Repulsion	1042.51409932	Eh
Electronic Energy	-1719.74751895	Eh
One Electron Energy	-2983.32556783	Eh
Two Electron Energy	1263.57804889	Eh
Potential Energy	-1351.01330493	Eh
Kinetic Energy	673.77988531	Eh
Virial Ratio	2.00512561
Dispersion correction	-0.014843744	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.93724	-14.73968	0.19756
y	-23.29110	23.76447	0.47337
z	-3.89103	5.37148	1.48045
μ [Debye]			3.98247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23341962	Eh
Final Single Point Energy	-677.24826337
CPCM Dielectric	-0.02358762	Eh
Nuclear Repulsion	1042.51409932	Eh
Dispersion correction	-0.014843744	Eh

Report data

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