dodine_CONF930_octanol

Title:	dodine_CONF930_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401741
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_CONF930_octanol
N	-2.236543	3.333208	0.024327
N	-2.040976	4.280993	2.185540
N	-0.368955	4.533538	0.623872
C	-0.344913	-1.128146	-0.180928
C	0.613470	-2.301803	-0.342898
C	-1.804950	-1.557570	-0.090027
C	2.073779	-1.877004	-0.430201
C	-2.780006	-0.413000	0.175473
C	3.038543	-3.046492	-0.584127
C	-2.894988	0.585657	-0.971931
C	4.493734	-2.603167	-0.682431
C	-3.896118	1.709020	-0.719689
C	5.486505	-3.738030	-0.917732
C	-3.476700	2.685908	0.373452
C	5.577608	-4.733585	0.230335
C	-1.609823	4.004422	0.912467
H	-0.207210	-0.436195	-1.017561
H	-0.079676	-0.567008	0.722494
H	0.346502	-2.867412	-1.242590
H	0.486056	-2.992836	0.497799
H	-1.902978	-2.297642	0.711006
H	-2.091539	-2.073869	-1.013169
H	2.338026	-1.306045	0.466922
H	2.200485	-1.189636	-1.273896
H	-3.771727	-0.832276	0.376045
H	-2.478973	0.099637	1.095157
H	2.908943	-3.730008	0.260960
H	2.775117	-3.618848	-1.480988
H	-1.920193	1.029449	-1.188774
H	-3.189162	0.044075	-1.876794
H	4.771375	-2.064114	0.230363
H	4.585884	-1.879580	-1.498871
H	-4.869776	1.283349	-0.456367
H	-4.047827	2.270295	-1.646394
H	6.476844	-3.308454	-1.093096
H	5.220783	-4.266395	-1.838915
H	-4.287241	3.416934	0.503732
H	-3.420969	2.141280	1.328859
H	4.637222	-5.262114	0.393360
H	6.341363	-5.488908	0.037784
H	5.839902	-4.234642	1.166022
H	-1.331458	4.463898	2.877707
H	-2.802002	3.725981	2.541416
H	-0.155697	5.420285	1.055417
H	-0.156745	4.530170	-0.361308

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	1.277536
N1	C14	1.441830
N2	C16	1.372261
N2	H42	1.007951
N2	H43	1.006900
N3	C16	1.379494
N3	H44	1.008975
N3	H45	1.007782
C4	H17	1.094401
C4	C6	1.524590
C4	C5	1.523878
C4	H18	1.096083
C5	H19	1.095733
C5	C7	1.523344
C5	H20	1.095688
C6	H21	1.094975
C6	C8	1.526848
C6	H22	1.095851
C7	H24	1.095605
C7	H23	1.095742
C7	C9	1.523865
C8	H26	1.095096
C8	H25	1.095231
C8	C10	1.525475
C9	H28	1.096059
C9	H27	1.094606
C9	C11	1.524395
C10	C12	1.525723
C10	H29	1.092793
C10	H30	1.094818
C11	H32	1.094826
C11	H31	1.095836
C11	C13	1.526065
C12	C14	1.524854
C12	H34	1.093996
C12	H33	1.094780
C13	H36	1.094694
C13	H35	1.093645
C13	C15	1.522330
C14	H37	1.099249
C14	H38	1.101149
C15	H40	1.091288
C15	H39	1.090984
C15	H41	1.092361

Solvation input


CPCM Dielectric	-0.02248094Eh
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	-677.23148766	Eh
Nuclear Repulsion	1079.68888378	Eh
Electronic Energy	-1756.92037144	Eh
One Electron Energy	-3058.05526522	Eh
Two Electron Energy	1301.13489378	Eh
Potential Energy	-1351.01870908	Eh
Kinetic Energy	673.78722142	Eh
Virial Ratio	2.00511180
Dispersion correction	-0.015774175	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.31569	-11.09086	0.22483
y	-18.79569	19.53348	0.73779
z	-1.50339	2.85346	1.35007
μ [Debye]			3.95213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23148766	Eh
Final Single Point Energy	-677.24726184
CPCM Dielectric	-0.02248094	Eh
Nuclear Repulsion	1079.68888378	Eh
Dispersion correction	-0.015774175	Eh

Report data

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