dodine_CONF179_octanol

Title:	dodine_CONF179_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401847
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_CONF179_octanol
N	-3.270945	3.422120	1.234812
N	-2.228711	5.439008	0.573055
N	-2.374766	4.855973	2.796288
C	0.282746	-1.085370	-0.733954
C	1.168072	-2.173502	-0.138809
C	-0.955104	-0.788820	0.103794
C	2.402531	-2.475237	-0.979808
C	-1.847204	0.292936	-0.493338
C	3.283193	-3.570241	-0.390611
C	-3.107041	0.542861	0.328241
C	4.519306	-3.867299	-1.230697
C	-4.021543	1.625372	-0.237724
C	5.398657	-4.966017	-0.646761
C	-3.462165	3.039754	-0.143116
C	6.634328	-5.248706	-1.488615
C	-2.658348	4.514316	1.490267
H	-0.026026	-1.382770	-1.742195
H	0.868199	-0.167218	-0.854574
H	0.580943	-3.090345	-0.016417
H	1.479530	-1.876283	0.868590
H	-0.647956	-0.486657	1.111072
H	-1.535693	-1.709761	0.227709
H	2.992842	-1.559862	-1.097526
H	2.090489	-2.766579	-1.988764
H	-1.268746	1.217547	-0.590123
H	-2.132564	0.006077	-1.511969
H	3.592914	-3.281499	0.619808
H	2.693773	-4.486714	-0.276787
H	-3.670019	-0.393487	0.398558
H	-2.830279	0.805824	1.353616
H	5.110940	-2.951717	-1.341121
H	4.210593	-4.152011	-2.242670
H	-4.980576	1.598505	0.287578
H	-4.241476	1.405788	-1.287366
H	4.811119	-5.883467	-0.542267
H	5.704562	-4.685383	0.365917
H	-2.532332	3.091777	-0.730917
H	-4.164852	3.714894	-0.652659
H	7.263256	-4.361043	-1.582304
H	7.246367	-6.038373	-1.049940
H	6.364654	-5.566573	-2.497767
H	-1.466406	6.038390	0.846945
H	-2.167630	5.139608	-0.386121
H	-2.401054	5.842386	3.008145
H	-2.888904	4.309765	3.469373

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	1.442725
N1	C16	1.278055
N2	H42	1.007662
N2	H43	1.006673
N2	C16	1.371467
N3	H44	1.009250
N3	C16	1.379434
N3	H45	1.007832
C4	H18	1.095585
C4	C5	1.523821
C4	H17	1.095599
C4	C6	1.523823
C5	H20	1.095535
C5	H19	1.095583
C5	C7	1.523881
C6	H21	1.095560
C6	H22	1.095706
C6	C8	1.524010
C7	H23	1.095553
C7	H24	1.095556
C7	C9	1.523730
C8	H26	1.096051
C8	H25	1.094937
C8	C10	1.524678
C9	H27	1.095557
C9	H28	1.095580
C9	C11	1.523799
C10	H30	1.094139
C10	H29	1.094822
C10	C12	1.525929
C11	H32	1.095652
C11	C13	1.523621
C11	H31	1.095680
C12	C14	1.523920
C12	H34	1.094685
C12	H33	1.093805
C13	H35	1.094456
C13	H36	1.094463
C13	C15	1.521681
C14	H38	1.099644
C14	H37	1.101275
C15	H40	1.091147
C15	H41	1.091857
C15	H39	1.091913

Solvation input


CPCM Dielectric	-0.02260055Eh
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	-677.23437400	Eh
Nuclear Repulsion	1044.34458767	Eh
Electronic Energy	-1721.57896167	Eh
One Electron Energy	-2987.22958736	Eh
Two Electron Energy	1265.65062570	Eh
Potential Energy	-1351.02092091	Eh
Kinetic Energy	673.78654691	Eh
Virial Ratio	2.00511709
Dispersion correction	-0.014861949	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.93959	-16.29540	0.64418
y	-20.28004	21.69156	1.41151
z	-7.54115	7.25727	-0.28389
μ [Debye]			4.00922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.234374	Eh
Final Single Point Energy	-677.24923595
CPCM Dielectric	-0.02260055	Eh
Nuclear Repulsion	1044.34458767	Eh
Dispersion correction	-0.014861949	Eh

Report data

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