dodine_CONF491_octanol

Title:	dodine_CONF491_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401801
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_CONF491_octanol
N	-0.652961	1.989933	-0.510364
N	0.844176	3.474455	0.571723
N	1.383566	2.498577	-1.443558
C	-1.489001	-2.524787	-0.691286
C	-0.190760	-2.472493	0.106595
C	-2.737531	-2.203335	0.129975
C	1.040026	-2.756325	-0.746293
C	-2.826673	-0.762143	0.630456
C	2.329438	-2.932890	0.053668
C	-3.044440	0.255073	-0.484065
C	2.701509	-1.770415	0.970830
C	-3.027051	1.708376	-0.022916
C	2.896992	-0.438909	0.257750
C	-1.673244	2.196557	0.484425
C	3.333489	0.668666	1.205754
C	0.447955	2.633241	-0.437197
H	-1.598672	-3.527072	-1.117937
H	-1.416121	-1.846780	-1.547809
H	-0.245588	-3.198932	0.926207
H	-0.085347	-1.491168	0.578300
H	-2.778497	-2.884898	0.986169
H	-3.626971	-2.424568	-0.469491
H	1.158395	-1.955111	-1.483352
H	0.871908	-3.668678	-1.328264
H	-3.652787	-0.685998	1.345172
H	-1.924435	-0.515923	1.197893
H	2.244275	-3.840593	0.659867
H	3.154627	-3.115296	-0.642702
H	-2.287689	0.132207	-1.261822
H	-4.006801	0.046365	-0.962893
H	3.626539	-2.028860	1.496919
H	1.943246	-1.652889	1.752292
H	-3.769949	1.858261	0.767643
H	-3.334430	2.348007	-0.856013
H	1.969123	-0.144179	-0.240390
H	3.641673	-0.557184	-0.536262
H	-1.795713	3.253538	0.769468
H	-1.426113	1.673097	1.418325
H	4.267047	0.412500	1.711242
H	3.497697	1.611285	0.680925
H	2.582394	0.851064	1.977132
H	1.525151	4.179750	0.336326
H	0.128377	3.814810	1.192680
H	2.349706	2.549381	-1.155822
H	1.209083	1.704351	-2.039521

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	1.439888
N1	C16	1.277190
N2	H43	1.006875
N2	C16	1.372061
N2	H42	1.008256
N3	H44	1.009356
N3	C16	1.380675
N3	H45	1.008172
C4	C6	1.528603
C4	H18	1.094823
C4	C5	1.524722
C4	H17	1.094821
C5	H20	1.093900
C5	H19	1.096578
C5	C7	1.524078
C6	H21	1.095114
C6	C8	1.528222
C6	H22	1.095174
C7	C9	1.527644
C7	H23	1.095085
C7	H24	1.095145
C8	H26	1.093912
C8	H25	1.095026
C8	C10	1.524568
C9	C11	1.526752
C9	H27	1.094831
C9	H28	1.095053
C10	C12	1.524812
C10	H29	1.092096
C10	H30	1.094977
C11	C13	1.523025
C11	H31	1.095100
C11	H32	1.095198
C12	C14	1.525945
C12	H33	1.095147
C12	H34	1.094377
C13	H35	1.093595
C13	H36	1.094986
C13	C15	1.521829
C14	H38	1.098751
C14	H37	1.101570
C15	H40	1.091302
C15	H41	1.091988
C15	H39	1.092094

Solvation input


CPCM Dielectric	-0.02207041Eh
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	-677.22768287	Eh
Nuclear Repulsion	1197.66928924	Eh
Electronic Energy	-1874.89697211	Eh
One Electron Energy	-3293.99391438	Eh
Two Electron Energy	1419.09694227	Eh
Potential Energy	-1351.00979300	Eh
Kinetic Energy	673.78211013	Eh
Virial Ratio	2.00511378
Dispersion correction	-0.020674365	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.40285	-1.35012	1.05273
y	-8.67354	9.62978	0.95623
z	3.61024	-2.98496	0.62528
μ [Debye]			3.94887

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22768287	Eh
Final Single Point Energy	-677.24835723
CPCM Dielectric	-0.02207041	Eh
Nuclear Repulsion	1197.66928924	Eh
Dispersion correction	-0.020674365	Eh

Report data

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