dodine_CONF374_octanol

Title:	dodine_CONF374_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401820
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_CONF374_octanol
N	-1.833453	3.498859	0.688153
N	0.049931	2.756625	-0.555223
N	0.210995	4.522541	0.911867
C	-1.522899	-2.045997	-0.968400
C	-0.163371	-2.736564	-1.041418
C	-2.083351	-1.918881	0.444190
C	0.980819	-1.932039	-0.433172
C	-3.463944	-1.266032	0.505635
C	2.337218	-2.606075	-0.603709
C	-3.535336	0.150338	-0.064099
C	3.490218	-1.798636	-0.020305
C	-2.583199	1.133185	0.604507
C	4.846661	-2.471828	-0.190305
C	-2.697810	2.547215	0.035607
C	5.990247	-1.656313	0.394809
C	-0.602291	3.561956	0.348685
H	-2.240328	-2.602321	-1.580872
H	-1.437947	-1.056877	-1.430537
H	0.072601	-2.940155	-2.090920
H	-0.222976	-3.714979	-0.551729
H	-1.386761	-1.363132	1.077761
H	-2.151168	-2.918104	0.887041
H	0.798380	-1.762544	0.632501
H	1.007766	-0.938978	-0.897022
H	-4.181673	-1.897494	-0.028161
H	-3.797891	-1.246603	1.547918
H	2.312420	-3.594856	-0.132512
H	2.522535	-2.783785	-1.668861
H	-3.338212	0.128453	-1.140664
H	-4.561902	0.516210	0.039685
H	3.306458	-1.619510	1.044848
H	3.515626	-0.810219	-0.492492
H	-1.551841	0.786189	0.494188
H	-2.781168	1.166131	1.680859
H	5.032631	-2.650016	-1.254069
H	4.823713	-3.458845	0.282030
H	-2.548389	2.500360	-1.055359
H	-3.730152	2.885959	0.163313
H	5.854278	-1.492431	1.465781
H	6.950959	-2.155732	0.259827
H	6.062385	-0.675405	-0.079592
H	0.859254	3.153200	-1.007297
H	-0.526783	2.231319	-1.191764
H	1.174866	4.259365	1.050784
H	-0.188339	4.953124	1.730658

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	1.278663
N1	C14	1.441720
N2	H42	1.008289
N2	C16	1.375137
N2	H43	1.006842
N3	H45	1.007615
N3	H44	1.008765
N3	C16	1.378888
C4	H18	1.095055
C4	H17	1.095136
C4	C6	1.525017
C4	C5	1.526608
C5	C7	1.525252
C5	H19	1.094800
C5	H20	1.095739
C6	H22	1.095063
C6	H21	1.093392
C6	C8	1.528406
C7	H23	1.094382
C7	C9	1.524213
C7	H24	1.096382
C8	C10	1.528332
C8	H25	1.094905
C8	H26	1.094647
C9	H28	1.095661
C9	C11	1.523721
C9	H27	1.095595
C10	H30	1.094747
C10	C12	1.523019
C10	H29	1.094682
C11	C13	1.523819
C11	H32	1.095707
C11	H31	1.095630
C12	H34	1.094902
C12	H33	1.093744
C12	C14	1.528484
C13	H36	1.094454
C13	H35	1.094500
C13	C15	1.521582
C14	H37	1.102147
C14	H38	1.093977
C15	H39	1.091937
C15	H41	1.091989
C15	H40	1.091149

Solvation input


CPCM Dielectric	-0.02361750Eh
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	-677.23072299	Eh
Nuclear Repulsion	1118.25660509	Eh
Electronic Energy	-1795.48732808	Eh
One Electron Energy	-3134.34645377	Eh
Two Electron Energy	1338.85912569	Eh
Potential Energy	-1351.01165701	Eh
Kinetic Energy	673.78093402	Eh
Virial Ratio	2.00512005
Dispersion correction	-0.016991345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.08801	-7.82582	1.26219
y	-16.12054	15.65534	-0.46519
z	-2.16062	1.43112	-0.72951
μ [Debye]			3.88962

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23072299	Eh
Final Single Point Energy	-677.24771434
CPCM Dielectric	-0.0236175	Eh
Nuclear Repulsion	1118.25660509	Eh
Dispersion correction	-0.016991345	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License