dodine_CONF628_octanol

Title:	dodine_CONF628_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401781
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_CONF628_octanol
N	-1.724212	3.135822	-0.641139
N	-0.924551	3.997327	1.423773
N	0.389502	4.021345	-0.462819
C	-1.224575	-2.280369	-0.920834
C	0.023448	-2.154542	-0.055295
C	-2.540121	-2.238867	-0.146721
C	1.311407	-2.285017	-0.859135
C	-2.786622	-0.968447	0.664329
C	2.573579	-2.177121	-0.012574
C	-2.769023	0.317055	-0.154625
C	3.849839	-2.308097	-0.835885
C	-3.113161	1.545093	0.679992
C	5.139239	-2.166682	-0.031966
C	-3.028546	2.863909	-0.090325
C	5.340915	-3.255368	1.013500
C	-0.828233	3.682277	0.089378
H	-1.177723	-3.225443	-1.471782
H	-1.215354	-1.495024	-1.683311
H	0.002555	-2.921856	0.727151
H	0.024094	-1.191378	0.465661
H	-2.580121	-3.099652	0.528961
H	-3.366388	-2.374492	-0.852073
H	1.329944	-1.513988	-1.637514
H	1.312886	-3.245696	-1.386129
H	-3.756795	-1.061814	1.163776
H	-2.048938	-0.889632	1.469741
H	2.579662	-1.215769	0.513801
H	2.546482	-2.947927	0.764020
H	-1.784365	0.456871	-0.608830
H	-3.478572	0.231717	-0.986261
H	3.839880	-1.548424	-1.624211
H	3.851230	-3.275356	-1.351027
H	-2.452765	1.587689	1.553239
H	-4.128920	1.441802	1.076171
H	5.160049	-1.185483	0.452922
H	5.987180	-2.177184	-0.722521
H	-3.741586	2.819493	-0.920017
H	-3.403855	3.669380	0.559835
H	4.572249	-3.230754	1.787501
H	5.317635	-4.249061	0.559866
H	6.304317	-3.148155	1.514972
H	-0.341869	4.752122	1.751871
H	-1.849583	4.018237	1.820868
H	1.188099	3.954209	0.149990
H	0.554438	3.591258	-1.358926

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	1.441742
N1	C16	1.278689
N2	H42	1.008406
N2	H43	1.006879
N2	C16	1.374461
N3	H45	1.007565
N3	H44	1.008860
N3	C16	1.379408
C4	H18	1.094634
C4	H17	1.094945
C4	C6	1.526969
C4	C5	1.523992
C5	H20	1.095025
C5	C7	1.523818
C5	H19	1.096097
C6	H21	1.095033
C6	C8	1.527263
C6	H22	1.094821
C7	C9	1.523609
C7	H24	1.095732
C7	H23	1.095766
C8	C10	1.524307
C8	H25	1.095171
C8	H26	1.095024
C9	H27	1.096041
C9	C11	1.524413
C9	H28	1.094520
C10	H29	1.093344
C10	H30	1.096522
C10	C12	1.524170
C11	H32	1.095885
C11	C13	1.526053
C11	H31	1.094833
C12	H33	1.095672
C12	H34	1.095168
C12	C14	1.529648
C13	H35	1.094669
C13	H36	1.093609
C13	C15	1.522797
C14	H38	1.101067
C14	H37	1.094892
C15	H40	1.092589
C15	H39	1.091114
C15	H41	1.091381

Solvation input


CPCM Dielectric	-0.02271947Eh
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	-677.22966837	Eh
Nuclear Repulsion	1108.54009981	Eh
Electronic Energy	-1785.76976818	Eh
One Electron Energy	-3115.45692300	Eh
Two Electron Energy	1329.68715482	Eh
Potential Energy	-1351.00599515	Eh
Kinetic Energy	673.77632678	Eh
Virial Ratio	2.00512535
Dispersion correction	-0.016498099	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.53165	-7.90757	0.62409
y	-16.49862	17.08004	0.58142
z	2.26044	-0.98724	1.27320
μ [Debye]			3.89531

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22966837	Eh
Final Single Point Energy	-677.24616647
CPCM Dielectric	-0.02271947	Eh
Nuclear Repulsion	1108.54009981	Eh
Dispersion correction	-0.016498099	Eh

Report data

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