dodine_CONF653_octanol

Title:	dodine_CONF653_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401773
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_CONF653_octanol
N	-2.165948	3.270884	-0.546919
N	-1.016536	4.204980	1.309284
N	-0.205578	4.438064	-0.831146
C	-0.958170	-2.050303	-1.073041
C	0.425051	-1.933722	-0.442551
C	-2.101418	-2.161037	-0.066343
C	1.538445	-1.906828	-1.484418
C	-2.300498	-0.947207	0.839327
C	2.947121	-1.787698	-0.908767
C	-2.632747	0.337912	0.090737
C	3.394676	-2.993519	-0.089582
C	-2.949138	1.500435	1.023104
C	4.837687	-2.888996	0.389203
C	-3.245637	2.811146	0.291682
C	5.285405	-4.100135	1.194678
C	-1.200591	3.927088	-0.023927
H	-0.975932	-2.938107	-1.713615
H	-1.126976	-1.201239	-1.742842
H	0.571693	-2.772883	0.245159
H	0.488272	-1.026489	0.167780
H	-1.937370	-3.046484	0.556574
H	-3.033221	-2.347324	-0.610303
H	1.361657	-1.066724	-2.163721
H	1.478724	-2.809769	-2.102550
H	-3.110674	-1.170944	1.541163
H	-1.410681	-0.788075	1.457032
H	3.652335	-1.643721	-1.733713
H	3.015572	-0.883185	-0.294347
H	-1.801623	0.616455	-0.561905
H	-3.491174	0.161837	-0.568382
H	3.279530	-3.901400	-0.692957
H	2.740759	-3.123079	0.778382
H	-2.117808	1.645674	1.721207
H	-3.818817	1.245639	1.637919
H	4.953487	-1.984744	0.994989
H	5.498088	-2.760797	-0.474187
H	-4.121885	2.653174	-0.344632
H	-3.567222	3.559282	1.032633
H	6.317815	-3.999056	1.533150
H	4.662850	-4.241038	2.080648
H	5.223603	-5.015806	0.602893
H	-0.472638	5.025247	1.527564
H	-1.817835	4.100544	1.909955
H	0.716166	4.476490	-0.423035
H	-0.197573	4.038997	-1.756159

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	1.279077
N1	C14	1.442338
N2	H42	1.008122
N2	H43	1.006873
N2	C16	1.374246
N3	H44	1.008783
N3	H45	1.007456
N3	C16	1.379402
C4	C6	1.527324
C4	H18	1.094549
C4	H17	1.094918
C4	C5	1.524601
C5	H20	1.095250
C5	C7	1.525076
C5	H19	1.094824
C6	C8	1.527499
C6	H21	1.094967
C6	H22	1.094921
C7	C9	1.526412
C7	H23	1.094752
C7	H24	1.095881
C8	H26	1.094832
C8	C10	1.523912
C8	H25	1.094996
C9	H27	1.094802
C9	H28	1.095601
C9	C11	1.524918
C10	H29	1.092838
C10	H30	1.096511
C10	C12	1.523441
C11	C13	1.523956
C11	H31	1.096161
C11	H32	1.094420
C12	C14	1.529985
C12	H33	1.095240
C12	H34	1.095107
C13	H35	1.094558
C13	C15	1.521874
C13	H36	1.094535
C14	H38	1.100969
C14	H37	1.094377
C15	H41	1.092008
C15	H39	1.091169
C15	H40	1.091958

Solvation input


CPCM Dielectric	-0.02291351Eh
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	-677.22967951	Eh
Nuclear Repulsion	1103.80861701	Eh
Electronic Energy	-1781.03829653	Eh
One Electron Energy	-3105.99078769	Eh
Two Electron Energy	1324.95249116	Eh
Potential Energy	-1351.01128054	Eh
Kinetic Energy	673.78160103	Eh
Virial Ratio	2.00511750
Dispersion correction	-0.016415907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.25025	-9.41136	0.83889
y	-18.07421	18.72201	0.64780
z	2.61802	-1.49258	1.12544
μ [Debye]			3.92953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22967951	Eh
Final Single Point Energy	-677.24609542
CPCM Dielectric	-0.02291351	Eh
Nuclear Repulsion	1103.80861701	Eh
Dispersion correction	-0.016415907	Eh

Report data

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