dodine_CONF407_octanol

Title:	dodine_CONF407_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401814
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_CONF407_octanol
N	-2.953522	3.524704	0.651055
N	-2.631795	5.794520	1.238976
N	-4.293055	4.535960	2.221707
C	-0.707581	-2.707266	0.710814
C	0.183253	-3.180169	-0.434950
C	-0.598369	-1.226536	1.066853
C	1.676316	-3.035501	-0.166749
C	-0.985273	-0.278438	-0.063057
C	2.538459	-3.645101	-1.265352
C	-1.093817	1.170318	0.396459
C	4.033016	-3.534338	-0.992541
C	-1.493029	2.134366	-0.713220
C	4.893814	-4.161060	-2.082193
C	-1.795871	3.539391	-0.208905
C	6.384231	-4.057070	-1.795315
C	-3.251640	4.572936	1.317463
H	-0.479428	-3.302240	1.601388
H	-1.750337	-2.929429	0.461299
H	-0.075462	-2.650017	-1.357184
H	-0.038297	-4.234793	-0.629062
H	0.414302	-0.992437	1.410387
H	-1.251688	-1.034320	1.924280
H	1.918338	-3.514041	0.789195
H	1.937781	-1.978671	-0.051029
H	-0.260687	-0.349952	-0.881013
H	-1.947674	-0.592411	-0.483374
H	2.271671	-4.700657	-1.388769
H	2.306187	-3.160814	-2.220348
H	-1.828413	1.232051	1.204506
H	-0.138608	1.491274	0.827828
H	4.262028	-4.011630	-0.033166
H	4.305438	-2.479257	-0.878070
H	-2.376247	1.751158	-1.234393
H	-0.694512	2.188692	-1.459410
H	4.672145	-3.681004	-3.040519
H	4.618412	-5.213782	-2.200197
H	-0.894045	3.923757	0.295406
H	-1.949191	4.194873	-1.078014
H	6.979080	-4.512334	-2.588751
H	6.700448	-3.015753	-1.705770
H	6.645118	-4.559656	-0.861659
H	-2.706327	6.396391	2.043870
H	-1.717414	5.816582	0.818124
H	-4.826464	5.387342	2.315740
H	-4.885366	3.728640	2.108313

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	1.277405
N1	C14	1.442187
N2	C16	1.372092
N2	H43	1.006825
N2	H42	1.007799
N3	C16	1.379699
N3	H44	1.009068
N3	H45	1.007698
C4	H17	1.095066
C4	C6	1.526844
C4	H18	1.094968
C4	C5	1.526433
C5	C7	1.523843
C5	H19	1.094765
C5	H20	1.094987
C6	H22	1.094967
C6	C8	1.524887
C6	H21	1.094678
C7	H23	1.096086
C7	H24	1.094826
C7	C9	1.523756
C8	C10	1.523755
C8	H26	1.096112
C8	H25	1.095076
C9	H27	1.095722
C9	C11	1.523284
C9	H28	1.095674
C10	H29	1.093793
C10	C12	1.523203
C10	H30	1.096137
C11	H31	1.095744
C11	C13	1.523514
C11	H32	1.095679
C12	H34	1.094249
C12	H33	1.094780
C12	C14	1.523201
C13	C15	1.521334
C13	H35	1.094523
C13	H36	1.094529
C14	H37	1.102432
C14	H38	1.099324
C15	H39	1.091170
C15	H41	1.091956
C15	H40	1.091949

Solvation input


CPCM Dielectric	-0.02242351Eh
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	-677.23256485	Eh
Nuclear Repulsion	1057.12047048	Eh
Electronic Energy	-1734.35303533	Eh
One Electron Energy	-3012.88669947	Eh
Two Electron Energy	1278.53366414	Eh
Potential Energy	-1351.02360221	Eh
Kinetic Energy	673.79103736	Eh
Virial Ratio	2.00510771
Dispersion correction	-0.015327126	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.14735	-18.10207	0.04528
y	-19.44492	20.96443	1.51951
z	-5.93124	6.37278	0.44154
μ [Debye]			4.02368

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23256485	Eh
Final Single Point Energy	-677.24789197
CPCM Dielectric	-0.02242351	Eh
Nuclear Repulsion	1057.12047048	Eh
Dispersion correction	-0.015327126	Eh

Report data

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