dodine_CONF1189_octanol

Title:	dodine_CONF1189_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401900
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_CONF1189_octanol
N	-3.274207	4.088247	1.137419
N	-1.126834	5.055689	0.828826
N	-2.629388	5.944262	2.327827
C	-0.392521	-2.689645	-0.662540
C	1.081217	-2.474164	-0.334352
C	-1.129022	-1.435129	-1.124496
C	1.788790	-3.767332	0.054204
C	-1.257120	-0.353924	-0.057149
C	3.245240	-3.585922	0.475072
C	-2.078900	0.844497	-0.515539
C	4.164006	-3.000170	-0.596439
C	-2.224648	1.913492	0.559496
C	4.235728	-3.799834	-1.895424
C	-3.043107	3.117805	0.096678
C	4.746424	-5.222786	-1.716997
C	-2.376318	4.961530	1.394232
H	-0.903177	-3.105698	0.213141
H	-0.469217	-3.451898	-1.444811
H	1.184512	-1.753127	0.483312
H	1.573505	-2.022064	-1.201942
H	-2.132293	-1.719147	-1.458213
H	-0.624835	-1.021411	-2.004976
H	1.724817	-4.479674	-0.775254
H	1.245093	-4.231744	0.883478
H	-1.717941	-0.786535	0.838160
H	-0.265057	-0.008253	0.249731
H	3.281691	-2.936501	1.355880
H	3.639906	-4.550965	0.806579
H	-1.615039	1.282171	-1.406686
H	-3.072675	0.504936	-0.827687
H	5.172551	-2.913693	-0.178755
H	3.852985	-1.977250	-0.827584
H	-1.231271	2.244257	0.879600
H	-2.703875	1.481957	1.443916
H	4.892988	-3.270745	-2.591180
H	3.253420	-3.822456	-2.376562
H	-2.566734	3.544682	-0.800811
H	-4.016801	2.755656	-0.246878
H	5.720673	-5.234448	-1.222898
H	4.068341	-5.832131	-1.117244
H	4.863026	-5.724293	-2.679048
H	-0.709604	5.973444	0.814284
H	-0.981847	4.553812	-0.032156
H	-1.836719	6.254209	2.869277
H	-3.432006	5.748895	2.904797

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	1.278585
N1	C14	1.441633
N2	H42	1.008249
N2	H43	1.007071
N2	C16	1.374685
N3	C16	1.378915
N3	H45	1.007600
N3	H44	1.008741
C4	H18	1.094925
C4	C5	1.525137
C4	C6	1.526318
C4	H17	1.095759
C5	H19	1.095052
C5	H20	1.095196
C5	C7	1.524440
C6	H22	1.095724
C6	C8	1.524678
C6	H21	1.094800
C7	C9	1.526855
C7	H24	1.094980
C7	H23	1.095228
C8	H25	1.095941
C8	C10	1.523698
C8	H26	1.094465
C9	H28	1.094059
C9	H27	1.094942
C9	C11	1.528192
C10	H29	1.095841
C10	H30	1.095594
C10	C12	1.523054
C11	H32	1.093859
C11	H31	1.095035
C11	C13	1.527078
C12	H34	1.094568
C12	H33	1.094838
C12	C14	1.527889
C13	C15	1.522314
C13	H36	1.094045
C13	H35	1.093619
C14	H38	1.094195
C14	H37	1.102108
C15	H40	1.091239
C15	H39	1.092443
C15	H41	1.091168

Solvation input


CPCM Dielectric	-0.02345838Eh
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	-677.22992745	Eh
Nuclear Repulsion	1067.28762547	Eh
Electronic Energy	-1744.51755292	Eh
One Electron Energy	-3032.61224217	Eh
Two Electron Energy	1288.09468925	Eh
Potential Energy	-1351.01247569	Eh
Kinetic Energy	673.78254825	Eh
Virial Ratio	2.00511646
Dispersion correction	-0.016311247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.26939	-13.89642	1.37298
y	-22.96945	23.65536	0.68591
z	-7.05131	6.93558	-0.11573
μ [Debye]			3.91216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22992745	Eh
Final Single Point Energy	-677.24623869
CPCM Dielectric	-0.02345838	Eh
Nuclear Repulsion	1067.28762547	Eh
Dispersion correction	-0.016311247	Eh

Report data

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