dodine_CONF634_octanol

Title:	dodine_CONF634_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401778
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_CONF634_octanol
N	-3.075263	3.764946	0.595334
N	-1.037929	4.985123	0.604802
N	-2.829396	5.671037	-0.663844
C	-0.093758	-2.275769	-0.494744
C	0.411110	-3.381815	0.423687
C	-0.913856	-1.216995	0.232647
C	1.118629	-4.521881	-0.305378
C	-1.453020	-0.141371	-0.703471
C	2.370757	-4.125879	-1.085387
C	-2.371794	0.881060	-0.041072
C	3.478497	-3.528951	-0.225995
C	-1.693120	1.730732	1.026861
C	4.760391	-3.258612	-1.003608
C	-2.586323	2.839680	1.587102
C	5.868375	-2.679956	-0.136953
C	-2.332627	4.736676	0.220095
H	-0.701903	-2.719456	-1.291800
H	0.750434	-1.790501	-0.996004
H	-0.438483	-3.800319	0.973496
H	1.070870	-2.953392	1.185210
H	-0.298119	-0.762972	1.015878
H	-1.752784	-1.698483	0.748687
H	0.408662	-4.993148	-0.993359
H	1.387347	-5.294960	0.422166
H	-0.614983	0.380661	-1.179796
H	-2.001961	-0.628041	-1.516656
H	2.756956	-5.016672	-1.591921
H	2.111021	-3.423506	-1.884152
H	-2.779209	1.537086	-0.814601
H	-3.232569	0.364628	0.399717
H	3.696874	-4.208828	0.605903
H	3.136588	-2.594625	0.231548
H	-0.774790	2.165734	0.616742
H	-1.379933	1.099708	1.864338
H	4.546687	-2.572921	-1.829845
H	5.107589	-4.188154	-1.466083
H	-3.453364	2.368094	2.061435
H	-2.048153	3.332856	2.412341
H	5.570147	-1.729253	0.310184
H	6.129807	-3.357011	0.679087
H	6.776950	-2.498608	-0.713823
H	-0.731242	5.944775	0.563629
H	-0.705962	4.508916	1.427820
H	-2.163257	6.072375	-1.306488
H	-3.673289	5.371646	-1.126520

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	1.441799
N1	C16	1.279286
N2	H43	1.007141
N2	C16	1.373306
N2	H42	1.008308
N3	C16	1.378825
N3	H45	1.007899
N3	H44	1.008863
C4	H18	1.095174
C4	C5	1.523727
C4	C6	1.524028
C4	H17	1.096356
C5	C7	1.527046
C5	H19	1.095100
C5	H20	1.094873
C6	H22	1.096325
C6	C8	1.524461
C6	H21	1.094861
C7	H24	1.095071
C7	C9	1.527435
C7	H23	1.095200
C8	H25	1.096225
C8	H26	1.095196
C8	C10	1.525871
C9	H27	1.095097
C9	H28	1.094905
C9	C11	1.523800
C10	H29	1.093025
C10	C12	1.524146
C10	H30	1.096326
C11	H31	1.096346
C11	C13	1.523489
C11	H32	1.095086
C12	H33	1.095789
C12	H34	1.094370
C12	C14	1.530179
C13	C15	1.521040
C13	H35	1.094764
C13	H36	1.094750
C14	H37	1.095055
C14	H38	1.101757
C15	H40	1.092095
C15	H39	1.092112
C15	H41	1.091409

Solvation input


CPCM Dielectric	-0.02292499Eh
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	-677.22969337	Eh
Nuclear Repulsion	1077.22279470	Eh
Electronic Energy	-1754.45248808	Eh
One Electron Energy	-3052.72440793	Eh
Two Electron Energy	1298.27191985	Eh
Potential Energy	-1351.00888771	Eh
Kinetic Energy	673.77919433	Eh
Virial Ratio	2.00512111
Dispersion correction	-0.016221740	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.81840	-14.54833	1.27007
y	-19.85254	20.69706	0.84452
z	-1.14361	1.03225	-0.11137
μ [Debye]			3.88713

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22969337	Eh
Final Single Point Energy	-677.24591511
CPCM Dielectric	-0.02292499	Eh
Nuclear Repulsion	1077.2227947	Eh
Dispersion correction	-0.016221740	Eh

Report data

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