dodine_CONF1052_octanol

Title:	dodine_CONF1052_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401917
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_CONF1052_octanol
N	-0.657285	2.635723	0.438443
N	1.060305	2.361303	-1.175738
N	1.420121	3.574287	0.744089
C	-1.578842	-3.138546	-0.078581
C	-0.510554	-2.921417	-1.153424
C	-2.210717	-1.863023	0.474711
C	0.595894	-1.935192	-0.784709
C	-2.957110	-1.030702	-0.562102
C	1.423400	-2.331168	0.434040
C	-3.595462	0.240447	0.001692
C	2.321157	-1.212623	0.958655
C	-2.630771	1.226582	0.658723
C	3.303152	-0.648454	-0.060945
C	-1.532074	1.731035	-0.265954
C	4.193388	0.440766	0.519822
C	0.527653	2.829010	0.000277
H	-1.150593	-3.704074	0.753962
H	-2.362971	-3.780428	-0.493830
H	-0.986146	-2.576467	-2.076144
H	-0.063307	-3.890307	-1.399441
H	-1.436026	-1.256301	0.953206
H	-2.906327	-2.135467	1.275604
H	0.161256	-0.943959	-0.616962
H	1.253482	-1.821009	-1.651014
H	-2.286939	-0.770678	-1.386559
H	-3.745213	-1.645761	-1.009257
H	0.761446	-2.641104	1.247794
H	2.029671	-3.210881	0.190706
H	-4.133491	0.749298	-0.804943
H	-4.356812	-0.041668	0.735782
H	2.880352	-1.582925	1.824264
H	1.690751	-0.400451	1.337570
H	-2.166219	0.770201	1.537790
H	-3.199969	2.082761	1.032690
H	2.757506	-0.241832	-0.916952
H	3.924205	-1.459243	-0.455914
H	-0.999572	0.859131	-0.672303
H	-1.997179	2.220686	-1.134129
H	3.604430	1.282700	0.891414
H	4.789217	0.067696	1.355580
H	4.887010	0.831112	-0.226927
H	2.059677	2.225350	-1.199593
H	0.559144	1.625817	-1.646906
H	2.064841	4.144857	0.217669
H	0.982509	4.089380	1.492105

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	C14	1.442183
N1	C16	1.278056
N2	H42	1.008859
N2	C16	1.373128
N2	H43	1.007026
N3	H44	1.009124
N3	H45	1.008143
N3	C16	1.380287
C4	H18	1.095127
C4	H17	1.093776
C4	C6	1.527206
C4	C5	1.530906
C5	H19	1.093888
C5	H20	1.095127
C5	C7	1.527356
C6	H22	1.095230
C6	H21	1.094173
C6	C8	1.524743
C7	H23	1.095259
C7	H24	1.093592
C7	C9	1.525422
C8	H25	1.093833
C8	H26	1.095149
C8	C10	1.530090
C9	H28	1.095751
C9	H27	1.093819
C9	C11	1.527197
C10	H29	1.095018
C10	C12	1.527999
C10	H30	1.094592
C11	H32	1.095724
C11	H31	1.095035
C11	C13	1.523872
C12	H33	1.094007
C12	H34	1.094020
C12	C14	1.522050
C13	H35	1.093535
C13	H36	1.095028
C13	C15	1.521910
C14	H38	1.099913
C14	H37	1.099497
C15	H40	1.092101
C15	H39	1.092614
C15	H41	1.091382

Solvation input


CPCM Dielectric	-0.02277732Eh
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	-677.22728089	Eh
Nuclear Repulsion	1202.33750417	Eh
Electronic Energy	-1879.56478506	Eh
One Electron Energy	-3302.50073907	Eh
Two Electron Energy	1422.93595401	Eh
Potential Energy	-1350.99628043	Eh
Kinetic Energy	673.76899954	Eh
Virial Ratio	2.00513274
Dispersion correction	-0.021627310	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.90218	-1.79587	1.10631
y	-11.05867	10.91268	-0.14599
z	-0.90641	-0.08075	-0.98716
μ [Debye]			3.78695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22728089	Eh
Final Single Point Energy	-677.2489082
CPCM Dielectric	-0.02277732	Eh
Nuclear Repulsion	1202.33750417	Eh
Dispersion correction	-0.021627310	Eh

Report data

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