dodine_CONF1124_octanol

Title:	dodine_CONF1124_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401907
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_CONF1124_octanol
N	-0.961563	2.240599	-0.896380
N	0.896102	2.537960	0.528974
N	1.179897	1.970290	-1.690403
C	-1.436770	-2.300275	-0.556352
C	-0.156070	-2.233160	0.270706
C	-2.709282	-2.007333	0.238033
C	1.085373	-2.591018	-0.541106
C	-2.875144	-0.550457	0.667580
C	2.336668	-2.834612	0.300631
C	-3.246119	0.380399	-0.483763
C	2.840870	-1.638575	1.104548
C	-3.242482	1.861854	-0.118363
C	3.339982	-0.477591	0.252745
C	-1.860239	2.409254	0.218920
C	3.934997	0.646462	1.088810
C	0.297301	2.289999	-0.681200
H	-1.517176	-3.303829	-0.986477
H	-1.357244	-1.618208	-1.409210
H	-0.245741	-2.923147	1.118074
H	-0.040280	-1.235165	0.703761
H	-2.722909	-2.651756	1.123161
H	-3.580794	-2.301049	-0.356648
H	1.270775	-1.811078	-1.286757
H	0.880802	-3.502669	-1.112321
H	-3.655587	-0.488503	1.432974
H	-1.957684	-0.208113	1.154560
H	2.133287	-3.661789	0.988616
H	3.142802	-3.182558	-0.353834
H	-2.566446	0.230170	-1.325696
H	-4.240701	0.103892	-0.847129
H	3.658669	-1.976553	1.749744
H	2.057682	-1.282959	1.782217
H	-3.905716	2.037041	0.735081
H	-3.655785	2.437774	-0.951653
H	2.527842	-0.078691	-0.359953
H	4.095733	-0.844664	-0.449383
H	-1.969001	3.470157	0.487076
H	-1.498002	1.915417	1.131835
H	4.804966	0.304288	1.653427
H	4.260250	1.482037	0.465864
H	3.211514	1.033331	1.809282
H	1.886867	2.719984	0.534327
H	0.385611	3.107130	1.183797
H	2.049892	2.479921	-1.709644
H	0.748224	1.904816	-2.598494

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	1.278077
N1	C14	1.442206
N2	C16	1.372796
N2	H42	1.007361
N2	H43	1.006652
N3	C16	1.378289
N3	H44	1.008457
N3	H45	1.007600
C4	C5	1.526015
C4	H17	1.094803
C4	H18	1.094946
C4	C6	1.528447
C5	H20	1.094047
C5	H19	1.096429
C5	C7	1.525871
C6	H22	1.095193
C6	H21	1.094951
C6	C8	1.527910
C7	H23	1.094840
C7	H24	1.095100
C7	C9	1.527612
C8	H26	1.093655
C8	H25	1.094878
C8	C10	1.526337
C9	C11	1.526763
C9	H27	1.094947
C9	H28	1.095099
C10	C12	1.525857
C10	H29	1.092417
C10	H30	1.094388
C11	C13	1.523996
C11	H31	1.095127
C11	H32	1.095026
C12	C14	1.524468
C12	H33	1.094960
C12	H34	1.094018
C13	H35	1.092745
C13	H36	1.094936
C13	C15	1.522019
C14	H38	1.099320
C14	H37	1.099660
C15	H39	1.092118
C15	H41	1.091868
C15	H40	1.091804

Solvation input


CPCM Dielectric	-0.02307102Eh
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	-677.22830270	Eh
Nuclear Repulsion	1198.66205656	Eh
Electronic Energy	-1875.89035926	Eh
One Electron Energy	-3296.11165502	Eh
Two Electron Energy	1420.22129576	Eh
Potential Energy	-1351.01029097	Eh
Kinetic Energy	673.78198826	Eh
Virial Ratio	2.00511488
Dispersion correction	-0.020552195	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.00379	-2.60921	1.39458
y	-7.56271	8.61855	1.05584
z	4.42757	-3.91347	0.51409
μ [Debye]			4.63412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.2283027	Eh
Final Single Point Energy	-677.2488549
CPCM Dielectric	-0.02307102	Eh
Nuclear Repulsion	1198.66205656	Eh
Dispersion correction	-0.020552195	Eh

Report data

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