dodine_CONF1593_octanol

Title:	dodine_CONF1593_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401859
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_CONF1593_octanol
N	-1.406248	3.007092	0.757519
N	-1.104786	5.135233	-0.211441
N	0.605629	4.106936	0.948547
C	-0.933593	-2.274755	-0.071360
C	-0.222625	-3.456247	-0.720583
C	-2.374013	-2.116476	-0.546945
C	1.197688	-3.692219	-0.213927
C	-3.125701	-0.961095	0.109315
C	2.179733	-2.569653	-0.530440
C	-2.568187	0.417628	-0.224775
C	3.601004	-2.884384	-0.080650
C	-3.339842	1.554238	0.431646
C	4.597515	-1.776425	-0.396073
C	-2.725779	2.924539	0.180001
C	6.010607	-2.103792	0.061752
C	-0.705804	4.052430	0.528044
H	-0.376052	-1.356381	-0.272059
H	-0.925711	-2.401470	1.017775
H	-0.200119	-3.313689	-1.807010
H	-0.812318	-4.362911	-0.549526
H	-2.914745	-3.048405	-0.351816
H	-2.385901	-1.985871	-1.635010
H	1.576384	-4.622278	-0.650356
H	1.172933	-3.857896	0.869105
H	-4.177035	-1.004346	-0.193933
H	-3.121504	-1.099635	1.196603
H	2.173777	-2.378125	-1.609690
H	1.854401	-1.638553	-0.056026
H	-1.521856	0.483462	0.082442
H	-2.576360	0.555899	-1.312749
H	3.934033	-3.814862	-0.554063
H	3.605014	-3.076713	0.998245
H	-3.396289	1.383342	1.512072
H	-4.371902	1.558786	0.066321
H	4.267752	-0.845607	0.076105
H	4.598435	-1.584969	-1.473797
H	-2.717567	3.107599	-0.905995
H	-3.403440	3.684529	0.599082
H	6.707354	-1.297981	-0.175007
H	6.051898	-2.264670	1.141211
H	6.384374	-3.010640	-0.418442
H	-2.093375	5.314023	-0.271659
H	-0.546254	5.972545	-0.169710
H	0.846800	3.376384	1.599402
H	0.947950	5.009812	1.240377

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	1.279067
N1	C14	1.442742
N2	H43	1.007368
N2	H42	1.006429
N2	C16	1.370579
N3	H45	1.008729
N3	H44	1.007711
N3	C16	1.378278
C4	H18	1.096510
C4	C6	1.525137
C4	C5	1.524103
C4	H17	1.092951
C5	H19	1.095971
C5	C7	1.526326
C5	H20	1.095006
C6	H22	1.095940
C6	H21	1.094969
C6	C8	1.526636
C7	C9	1.524712
C7	H24	1.095911
C7	H23	1.094939
C8	H25	1.095049
C8	H26	1.096087
C8	C10	1.524242
C9	C11	1.523607
C9	H27	1.096129
C9	H28	1.094466
C10	H30	1.096756
C10	H29	1.092486
C10	C12	1.522571
C11	H32	1.095911
C11	H31	1.095818
C11	C13	1.523187
C12	H33	1.095314
C12	C14	1.522538
C12	H34	1.094820
C13	C15	1.521053
C13	H36	1.094598
C13	H35	1.094586
C14	H37	1.101347
C14	H38	1.101108
C15	H40	1.092162
C15	H39	1.091257
C15	H41	1.092090

Solvation input


CPCM Dielectric	-0.02439046Eh
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	-677.23231143	Eh
Nuclear Repulsion	1085.09892432	Eh
Electronic Energy	-1762.33123575	Eh
One Electron Energy	-3069.13344390	Eh
Two Electron Energy	1306.80220815	Eh
Potential Energy	-1351.01858130	Eh
Kinetic Energy	673.78626988	Eh
Virial Ratio	2.00511444
Dispersion correction	-0.015302506	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.91161	-7.80093	0.11068
y	-15.44769	17.35994	1.91225
z	-2.02022	2.18664	0.16643
μ [Debye]			4.88704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23231143	Eh
Final Single Point Energy	-677.24761393
CPCM Dielectric	-0.02439046	Eh
Nuclear Repulsion	1085.09892432	Eh
Dispersion correction	-0.015302506	Eh

Report data

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