dodine_CONF468_octanol

Title:	dodine_CONF468_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401804
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_CONF468_octanol
N	-0.690848	3.048970	0.233035
N	0.836414	1.797204	-1.086717
N	1.578609	3.273108	0.515074
C	-1.870103	-2.541683	-0.654600
C	-0.461563	-3.117710	-0.513805
C	-2.449113	-2.012145	0.657423
C	0.606869	-2.036814	-0.381020
C	-3.617932	-1.042235	0.488848
C	2.017558	-2.586297	-0.202866
C	-3.275221	0.260369	-0.236014
C	3.106551	-1.517645	-0.257938
C	-2.122161	1.033043	0.390980
C	3.056745	-0.498670	0.874826
C	-1.816201	2.343901	-0.332120
C	4.137489	0.564656	0.750653
C	0.491109	2.705525	-0.115084
H	-2.545752	-3.302906	-1.055894
H	-1.840659	-1.748814	-1.409217
H	-0.230040	-3.735156	-1.387350
H	-0.421773	-3.790423	0.350565
H	-1.664306	-1.529890	1.246615
H	-2.780227	-2.861849	1.262184
H	0.359250	-1.376396	0.454838
H	0.579443	-1.407762	-1.279229
H	-4.431146	-1.542839	-0.047078
H	-4.016518	-0.800427	1.479270
H	2.083531	-3.129389	0.746322
H	2.212232	-3.325899	-0.986492
H	-3.040583	0.053680	-1.285084
H	-4.168366	0.893354	-0.254997
H	3.041291	-0.992708	-1.218448
H	4.087268	-2.004268	-0.249813
H	-1.221599	0.412051	0.390900
H	-2.342575	1.245867	1.442281
H	3.160155	-1.017317	1.833292
H	2.079440	-0.010594	0.902194
H	-1.706313	2.137869	-1.408273
H	-2.694042	2.992849	-0.258200
H	4.083675	1.291830	1.562337
H	5.135962	0.122783	0.771382
H	4.046671	1.115180	-0.188939
H	1.756998	1.390909	-1.026455
H	0.139460	1.128791	-1.369643
H	2.409501	3.388713	-0.045675
H	1.350512	4.106081	1.034702

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	1.443240
N1	C16	1.279126
N2	H43	1.006264
N2	H42	1.008059
N2	C16	1.374174
N3	H45	1.007911
N3	C16	1.379096
N3	H44	1.009052
C4	H18	1.094968
C4	H17	1.094074
C4	C5	1.528272
C4	C6	1.528747
C5	H19	1.094497
C5	H20	1.096021
C5	C7	1.525620
C6	H21	1.093453
C6	C8	1.528163
C6	H22	1.094244
C7	H24	1.096922
C7	H23	1.093675
C7	C9	1.524373
C8	H26	1.094659
C8	H25	1.095052
C8	C10	1.529592
C9	H27	1.095563
C9	H28	1.094979
C9	C11	1.526747
C10	C12	1.523054
C10	H30	1.094869
C10	H29	1.094679
C11	H32	1.094840
C11	H31	1.096539
C11	C13	1.524449
C12	H33	1.093912
C12	H34	1.095039
C12	C14	1.528016
C13	H36	1.092745
C13	H35	1.094690
C13	C15	1.521213
C14	H38	1.094167
C14	H37	1.101195
C15	H40	1.092076
C15	H39	1.091104
C15	H41	1.092775

Solvation input


CPCM Dielectric	-0.02431053Eh
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	-677.22748335	Eh
Nuclear Repulsion	1196.27485269	Eh
Electronic Energy	-1873.50233603	Eh
One Electron Energy	-3289.86264686	Eh
Two Electron Energy	1416.36031082	Eh
Potential Energy	-1351.00132240	Eh
Kinetic Energy	673.77383905	Eh
Virial Ratio	2.00512582
Dispersion correction	-0.021594295	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.07297	-2.00040	1.07257
y	-11.47862	10.63502	-0.84360
z	-0.10387	-0.65949	-0.76336
μ [Debye]			3.97431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22748335	Eh
Final Single Point Energy	-677.24907764
CPCM Dielectric	-0.02431053	Eh
Nuclear Repulsion	1196.27485269	Eh
Dispersion correction	-0.021594295	Eh

Report data

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