dodine_CONF489_octanol

Title:	dodine_CONF489_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401802
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_CONF489_octanol
N	-2.876438	3.963967	1.221557
N	-0.687292	4.167968	0.322209
N	-1.897061	6.024259	0.940833
C	-0.600665	-2.530613	0.225182
C	0.498965	-2.267061	-0.797674
C	-1.911360	-1.799739	-0.053781
C	1.766190	-3.071436	-0.530319
C	-1.825324	-0.281278	0.056835
C	2.856074	-2.825691	-1.567738
C	-3.169394	0.400158	-0.180440
C	4.111044	-3.674418	-1.381384
C	-3.116599	1.924763	-0.167159
C	4.902035	-3.365960	-0.115569
C	-2.800537	2.523646	1.203620
C	6.181877	-4.182665	-0.013994
C	-1.865660	4.649002	0.841700
H	-0.241117	-2.261510	1.224632
H	-0.798336	-3.606925	0.257666
H	0.750616	-1.201972	-0.814909
H	0.123201	-2.505464	-1.799227
H	-2.671341	-2.159310	0.647584
H	-2.272263	-2.071045	-1.052191
H	1.520756	-4.139452	-0.513279
H	2.136362	-2.829901	0.471011
H	-1.438105	-0.020090	1.047012
H	-1.100447	0.108446	-0.665300
H	2.443401	-3.022594	-2.562469
H	3.132503	-1.765395	-1.562457
H	-3.561789	0.072133	-1.148257
H	-3.891554	0.054442	0.567791
H	4.765790	-3.529478	-2.246922
H	3.835986	-4.735177	-1.387960
H	-4.081722	2.321259	-0.495413
H	-2.381162	2.268546	-0.902068
H	4.286771	-3.552491	0.768817
H	5.147629	-2.299197	-0.095346
H	-3.537271	2.138435	1.915847
H	-1.833524	2.139337	1.562085
H	6.738129	-3.947375	0.894850
H	5.969323	-5.253766	0.001757
H	6.843532	-3.992941	-0.861743
H	0.128355	4.746635	0.449983
H	-0.492173	3.191026	0.467985
H	-1.398921	6.529369	0.223432
H	-2.823059	6.391966	1.091589

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	1.442431
N1	C16	1.278764
N2	C16	1.374706
N2	H42	1.008197
N2	H43	1.006845
N3	H45	1.007675
N3	C16	1.379183
N3	H44	1.008932
C4	H17	1.095715
C4	C5	1.524756
C4	C6	1.526407
C4	H18	1.094795
C5	H19	1.094550
C5	H20	1.095967
C5	C7	1.524584
C6	C8	1.524914
C6	H21	1.094886
C6	H22	1.095756
C7	H23	1.095986
C7	C9	1.524623
C7	H24	1.094545
C8	H25	1.094810
C8	H26	1.094902
C8	C10	1.525509
C9	H27	1.094787
C9	H28	1.095750
C9	C11	1.526439
C10	C12	1.525577
C10	H29	1.094643
C10	H30	1.095849
C11	H31	1.094923
C11	H32	1.095860
C11	C13	1.524172
C12	H33	1.093811
C12	H34	1.095055
C12	C14	1.528918
C13	H35	1.093381
C13	C15	1.521618
C13	H36	1.094856
C14	H37	1.094729
C14	H38	1.100593
C15	H40	1.092101
C15	H39	1.091226
C15	H41	1.091999

Solvation input


CPCM Dielectric	-0.02346192Eh
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	-677.23056313	Eh
Nuclear Repulsion	1068.38210483	Eh
Electronic Energy	-1745.61266796	Eh
One Electron Energy	-3034.61713015	Eh
Two Electron Energy	1289.00446219	Eh
Potential Energy	-1351.01257812	Eh
Kinetic Energy	673.78201499	Eh
Virial Ratio	2.00511820
Dispersion correction	-0.015900475	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.40650	-13.03804	1.36846
y	-21.55587	21.78265	0.22678
z	-4.27703	3.67436	-0.60267
μ [Debye]			3.84419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23056313	Eh
Final Single Point Energy	-677.24646361
CPCM Dielectric	-0.02346192	Eh
Nuclear Repulsion	1068.38210483	Eh
Dispersion correction	-0.015900475	Eh

Report data

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