dodine_CONF997_octanol

Title:	dodine_CONF997_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401730
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_CONF997_octanol
N	-1.535644	2.628032	0.017066
N	-1.382026	4.754277	1.043171
N	0.447977	3.790818	0.028212
C	-1.031681	-1.335112	-1.290551
C	0.064543	-2.003314	-0.469867
C	-2.450841	-1.748911	-0.907913
C	1.466487	-1.618122	-0.926475
C	-2.854341	-1.444607	0.536060
C	2.570040	-2.282531	-0.112186
C	-2.621448	-0.002379	0.978593
C	3.970148	-1.891773	-0.570429
C	-3.375324	1.047104	0.171233
C	5.096670	-2.482048	0.273865
C	-2.897890	2.464259	0.461569
C	5.199561	-3.999250	0.204465
C	-0.886165	3.674971	0.358009
H	-0.877268	-1.574397	-2.347972
H	-0.928293	-0.247195	-1.216013
H	-0.050506	-3.091856	-0.527691
H	-0.048081	-1.743169	0.587776
H	-2.569392	-2.823426	-1.082199
H	-3.151330	-1.262954	-1.593263
H	1.577956	-0.529308	-0.869265
H	1.588401	-1.879204	-1.983785
H	-3.911379	-1.702153	0.661652
H	-2.309195	-2.107871	1.214477
H	2.450521	-2.015804	0.944242
H	2.447735	-3.368983	-0.166513
H	-2.906852	0.092788	2.031852
H	-1.551891	0.221416	0.941442
H	4.054459	-0.800102	-0.555959
H	4.108095	-2.190761	-1.615794
H	-4.447115	0.977303	0.383479
H	-3.262978	0.864671	-0.901255
H	4.968418	-2.171999	1.316092
H	6.046052	-2.048047	-0.052819
H	-3.572246	3.170583	-0.043245
H	-3.021203	2.657180	1.540139
H	6.056005	-4.361687	0.775729
H	4.313775	-4.493307	0.606309
H	5.327118	-4.340644	-0.825404
H	-0.719637	5.308425	1.563323
H	-2.249805	4.624522	1.538179
H	0.772837	4.722676	-0.183516
H	0.744789	3.120865	-0.664226

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	1.278337
N1	C14	1.442262
N2	H42	1.008165
N2	H43	1.007427
N2	C16	1.371214
N3	H44	1.009318
N3	H45	1.008169
N3	C16	1.379174
C4	C6	1.526976
C4	H18	1.095358
C4	H17	1.095098
C4	C5	1.523720
C5	H20	1.094974
C5	C7	1.523913
C5	H19	1.096131
C6	C8	1.529860
C6	H22	1.093866
C6	H21	1.094994
C7	H23	1.095999
C7	H24	1.095870
C7	C9	1.523921
C8	C10	1.526465
C8	H26	1.094236
C8	H25	1.095186
C9	H27	1.096115
C9	H28	1.094663
C9	C11	1.524133
C10	H30	1.093351
C10	H29	1.095384
C10	C12	1.523671
C11	H31	1.095017
C11	H32	1.095998
C11	C13	1.526535
C12	H33	1.094832
C12	H34	1.093679
C12	C14	1.523341
C13	H36	1.093803
C13	C15	1.522270
C13	H35	1.094905
C14	H38	1.102605
C14	H37	1.099312
C15	H39	1.091421
C15	H40	1.090957
C15	H41	1.092452

Solvation input


CPCM Dielectric	-0.02192752Eh
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	-677.22996069	Eh
Nuclear Repulsion	1117.63612796	Eh
Electronic Energy	-1794.86608865	Eh
One Electron Energy	-3134.19577551	Eh
Two Electron Energy	1339.32968687	Eh
Potential Energy	-1351.00908894	Eh
Kinetic Energy	673.77912825	Eh
Virial Ratio	2.00512161
Dispersion correction	-0.017005222	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.15138	-7.93803	0.21335
y	-15.85466	17.35287	1.49820
z	-0.38763	1.02182	0.63420
μ [Debye]			4.17067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22996069	Eh
Final Single Point Energy	-677.24696591
CPCM Dielectric	-0.02192752	Eh
Nuclear Repulsion	1117.63612796	Eh
Dispersion correction	-0.017005222	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License