dodine_CONF753_octanol

Title:	dodine_CONF753_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401763
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_CONF753_octanol
N	-0.904580	3.181119	0.241858
N	1.026182	1.944150	-0.358212
N	1.131832	3.650172	1.188766
C	-1.619404	-2.613460	-0.622690
C	-0.529328	-3.524803	-0.058170
C	-2.525554	-2.016736	0.449130
C	0.614079	-2.790851	0.642941
C	-3.592473	-1.067940	-0.093724
C	1.545086	-2.052536	-0.312278
C	-3.060115	0.186129	-0.785633
C	2.637082	-1.260987	0.396044
C	-2.153764	1.040081	0.091378
C	3.612015	-0.595479	-0.567667
C	-1.744009	2.348858	-0.582579
C	4.628305	0.296373	0.129757
C	0.350621	2.938467	0.306231
H	-2.237860	-3.183443	-1.323798
H	-1.161070	-1.817161	-1.216885
H	-0.109265	-4.133287	-0.865782
H	-0.988867	-4.232736	0.639345
H	-1.926523	-1.500452	1.204939
H	-3.023881	-2.835066	0.979120
H	1.202829	-3.514100	1.216010
H	0.212853	-2.087332	1.380181
H	-4.232649	-1.613554	-0.795042
H	-4.244277	-0.763504	0.731518
H	2.003183	-2.778051	-0.994217
H	0.971070	-1.366831	-0.944546
H	-2.526266	-0.088162	-1.701355
H	-3.914368	0.788092	-1.113040
H	3.191785	-1.920642	1.072743
H	2.173149	-0.497379	1.029861
H	-1.254764	0.477154	0.358293
H	-2.661145	1.271858	1.033813
H	3.053783	-0.004144	-1.300854
H	4.134575	-1.366004	-1.143071
H	-1.303109	2.116830	-1.566175
H	-2.652832	2.913323	-0.812966
H	5.221490	-0.264821	0.854912
H	5.323170	0.746936	-0.581006
H	4.139199	1.109866	0.671128
H	2.026344	2.034082	-0.445665
H	0.593767	1.571443	-1.187605
H	2.094976	3.801297	0.930986
H	0.687392	4.483633	1.538891

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	1.441179
N1	C16	1.280060
N2	C16	1.373511
N2	H42	1.007998
N2	H43	1.006869
N3	C16	1.376838
N3	H44	1.008432
N3	H45	1.007359
C4	H18	1.094180
C4	H17	1.094952
C4	C5	1.528887
C4	C6	1.525118
C5	H20	1.094930
C5	H19	1.094962
C5	C7	1.528928
C6	C8	1.527488
C6	H21	1.093908
C6	H22	1.094935
C7	H24	1.095191
C7	H23	1.094588
C7	C9	1.524574
C8	H26	1.094785
C8	H25	1.095156
C8	C10	1.528016
C9	C11	1.523393
C9	H27	1.096023
C9	H28	1.095193
C10	H30	1.095127
C10	H29	1.094887
C10	C12	1.523107
C11	H32	1.095470
C11	H31	1.095793
C11	C13	1.523855
C12	C14	1.528075
C12	H33	1.093769
C12	H34	1.095144
C13	H35	1.094926
C13	H36	1.094471
C13	C15	1.521396
C14	H38	1.094376
C14	H37	1.102584
C15	H40	1.091342
C15	H41	1.092739
C15	H39	1.092088

Solvation input


CPCM Dielectric	-0.02576907Eh
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	-677.22883037	Eh
Nuclear Repulsion	1179.66645088	Eh
Electronic Energy	-1856.89528124	Eh
One Electron Energy	-3257.13476330	Eh
Two Electron Energy	1400.23948206	Eh
Potential Energy	-1351.00033209	Eh
Kinetic Energy	673.77150172	Eh
Virial Ratio	2.00513131
Dispersion correction	-0.020106290	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.46520	-2.93729	1.52791
y	-11.90656	11.71389	-0.19267
z	-2.26538	1.31736	-0.94802
μ [Debye]			4.59664

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22883037	Eh
Final Single Point Energy	-677.24893666
CPCM Dielectric	-0.02576907	Eh
Nuclear Repulsion	1179.66645088	Eh
Dispersion correction	-0.020106290	Eh

Report data

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