dodine_CONF927_octanol

Title:	dodine_CONF927_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401742
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_CONF927_octanol
N	-1.504534	3.252461	0.428097
N	0.391679	1.824709	0.211398
N	0.258479	3.818557	-0.924332
C	-1.455640	-2.913618	-0.600505
C	-0.341145	-2.877356	0.443671
C	-1.937750	-1.549267	-1.090492
C	0.925026	-2.160576	-0.012341
C	-2.463547	-0.635243	0.009140
C	2.034476	-2.214847	1.032577
C	-3.014996	0.681310	-0.528994
C	3.273931	-1.394935	0.685326
C	-3.407803	1.682205	0.554373
C	4.011011	-1.861821	-0.564940
C	-2.232777	2.343903	1.276686
C	5.297029	-1.086419	-0.810260
C	-0.358136	2.950126	-0.046884
H	-2.307107	-3.463084	-0.186091
H	-1.114883	-3.495855	-1.462687
H	-0.087388	-3.907400	0.714723
H	-0.706732	-2.413288	1.365477
H	-2.727886	-1.707197	-1.831911
H	-1.131005	-1.037950	-1.625981
H	0.700828	-1.112295	-0.237824
H	1.268261	-2.604011	-0.952557
H	-3.249644	-1.152314	0.571318
H	-1.666550	-0.438321	0.733008
H	1.634915	-1.857355	1.987381
H	2.324979	-3.257778	1.200544
H	-2.284459	1.139640	-1.203489
H	-3.890677	0.466039	-1.148892
H	3.965582	-1.426702	1.533669
H	2.991884	-0.341846	0.568770
H	-4.039751	1.184287	1.297283
H	-4.022265	2.472669	0.113804
H	3.362256	-1.767855	-1.440060
H	4.240691	-2.928221	-0.470818
H	-2.645450	2.925335	2.107548
H	-1.618034	1.571109	1.759294
H	5.809118	-1.432196	-1.709624
H	5.100677	-0.019518	-0.935993
H	5.992314	-1.194609	0.024778
H	1.053523	1.559033	-0.500874
H	-0.093647	1.029326	0.590933
H	1.266122	3.842808	-0.884933
H	-0.145913	4.741330	-0.923938

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	1.277201
N1	C14	1.440805
N2	H43	1.006093
N2	H42	1.007945
N2	C16	1.376770
N3	H45	1.007493
N3	H44	1.008705
N3	C16	1.379964
C4	H17	1.094828
C4	H18	1.094748
C4	C6	1.527734
C4	C5	1.527651
C5	H20	1.094870
C5	C7	1.524765
C5	H19	1.094921
C6	H21	1.094970
C6	H22	1.095003
C6	C8	1.523513
C7	C9	1.525017
C7	H24	1.094738
C7	H23	1.095445
C8	H26	1.094517
C8	H25	1.096063
C8	C10	1.525449
C9	C11	1.526135
C9	H28	1.095587
C9	H27	1.095034
C10	H30	1.094273
C10	C12	1.526359
C10	H29	1.094849
C11	H32	1.096418
C11	H31	1.095023
C11	C13	1.524610
C12	C14	1.529793
C12	H33	1.095078
C12	H34	1.093845
C13	H36	1.094907
C13	H35	1.093411
C13	C15	1.521602
C14	H38	1.099104
C14	H37	1.094849
C15	H40	1.092081
C15	H41	1.091977
C15	H39	1.091170

Solvation input


CPCM Dielectric	-0.02363238Eh
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	-677.22783166	Eh
Nuclear Repulsion	1165.02524418	Eh
Electronic Energy	-1842.25307584	Eh
One Electron Energy	-3227.34237591	Eh
Two Electron Energy	1385.08930007	Eh
Potential Energy	-1351.00050197	Eh
Kinetic Energy	673.77267031	Eh
Virial Ratio	2.00512808
Dispersion correction	-0.019575965	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.47739	-6.30833	1.16906
y	-13.83118	12.95668	-0.87450
z	-0.79769	0.58654	-0.21116
μ [Debye]			3.74951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22783166	Eh
Final Single Point Energy	-677.24740762
CPCM Dielectric	-0.02363238	Eh
Nuclear Repulsion	1165.02524418	Eh
Dispersion correction	-0.019575965	Eh

Report data

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