dodine_CONF615_octanol

Title:	dodine_CONF615_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401783
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_CONF615_octanol
N	-3.368736	4.338340	0.551959
N	-3.955025	4.923379	2.768364
N	-4.816393	6.075544	0.967454
C	1.382590	-0.612046	0.043028
C	2.139726	-1.883046	0.422968
C	0.030056	-0.864091	-0.616436
C	2.563664	-2.748263	-0.758844
C	-0.748744	0.404049	-0.957696
C	3.386511	-3.961933	-0.340726
C	-1.243928	1.197452	0.246888
C	3.820876	-4.831142	-1.514358
C	-2.076058	2.406925	-0.159691
C	4.641989	-6.045184	-1.095863
C	-2.601009	3.210162	1.020540
C	5.073632	-6.906252	-2.273618
C	-3.997512	5.054444	1.403361
H	2.003414	-0.007809	-0.628339
H	1.243777	-0.010788	0.946085
H	1.524857	-2.478836	1.106894
H	3.033202	-1.602780	0.990435
H	-0.579341	-1.498953	0.037055
H	0.176062	-1.434953	-1.537663
H	3.145208	-2.139812	-1.460807
H	1.682959	-3.089176	-1.311808
H	-0.128886	1.051192	-1.588240
H	-1.613384	0.129343	-1.570508
H	4.272951	-3.627418	0.209676
H	2.805560	-4.568268	0.363182
H	-1.841143	0.539807	0.888943
H	-0.397666	1.529239	0.856670
H	4.403037	-4.226051	-2.218305
H	2.935283	-5.166486	-2.065618
H	-2.925172	2.078360	-0.767933
H	-1.478323	3.065443	-0.798022
H	4.060180	-6.651850	-0.394833
H	5.526927	-5.712276	-0.544449
H	-3.190853	2.534380	1.661272
H	-1.745929	3.526862	1.636641
H	5.688463	-6.340358	-2.976538
H	5.658956	-7.767655	-1.947738
H	4.211689	-7.286593	-2.825790
H	-4.742232	5.282117	3.285471
H	-3.614880	4.048940	3.133749
H	-4.864369	6.888754	1.563062
H	-4.660969	6.322911	0.002943

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	1.277908
N1	C14	1.442830
N2	H43	1.006900
N2	H42	1.007863
N2	C16	1.371939
N3	H44	1.009139
N3	C16	1.379575
N3	H45	1.007784
C4	H17	1.096019
C4	C5	1.527433
C4	H18	1.093751
C4	C6	1.525702
C5	H20	1.094928
C5	H19	1.095803
C5	C7	1.524796
C6	H22	1.093554
C6	C8	1.526816
C6	H21	1.096114
C7	C9	1.524761
C7	H23	1.095974
C7	H24	1.094364
C8	H25	1.095721
C8	H26	1.094808
C8	C10	1.525031
C9	H27	1.095727
C9	H28	1.095734
C9	C11	1.523683
C10	C12	1.523342
C10	H30	1.094567
C10	H29	1.096083
C11	C13	1.524225
C11	H31	1.095713
C11	H32	1.095727
C12	H34	1.094714
C12	H33	1.094947
C12	C14	1.521088
C13	H35	1.094527
C13	H36	1.094532
C13	C15	1.521467
C14	H38	1.100473
C14	H37	1.102332
C15	H40	1.091246
C15	H39	1.091948
C15	H41	1.092016

Solvation input


CPCM Dielectric	-0.02353103Eh
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	-677.23340259	Eh
Nuclear Repulsion	1028.12853024	Eh
Electronic Energy	-1705.36193283	Eh
One Electron Energy	-2954.62540324	Eh
Two Electron Energy	1249.26347041	Eh
Potential Energy	-1351.01278597	Eh
Kinetic Energy	673.77938338	Eh
Virial Ratio	2.00512634
Dispersion correction	-0.014744997	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.33288	-19.78181	-0.44894
y	-24.98891	25.50683	0.51792
z	-5.44796	6.89887	1.45091
μ [Debye]			4.07872

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23340259	Eh
Final Single Point Energy	-677.24814759
CPCM Dielectric	-0.02353103	Eh
Nuclear Repulsion	1028.12853024	Eh
Dispersion correction	-0.014744997	Eh

Report data

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