dodine_CONF1230_octanol

Title:	dodine_CONF1230_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401892
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_CONF1230_octanol
N	-3.455527	4.001089	1.788257
N	-1.957238	5.220677	0.416486
N	-3.997482	6.100463	1.034437
C	0.286231	-1.287766	-0.606512
C	1.009802	-2.627189	-0.681957
C	-1.230601	-1.429626	-0.667940
C	2.527115	-2.501867	-0.622847
C	-1.992163	-0.107470	-0.697702
C	3.247287	-3.842914	-0.704245
C	-1.857803	0.734916	0.566503
C	4.764599	-3.709540	-0.637405
C	-2.713663	1.994513	0.522363
C	5.516063	-5.038438	-0.636208
C	-2.585223	2.851608	1.781121
C	5.363270	-5.842019	-1.920197
C	-3.112853	5.048815	1.137061
H	0.621824	-0.647654	-1.430512
H	0.579107	-0.774664	0.314910
H	0.724928	-3.139852	-1.607482
H	0.667848	-3.269843	0.136980
H	-1.575031	-2.026861	0.183688
H	-1.492712	-2.003644	-1.562774
H	2.812636	-1.992728	0.304382
H	2.869231	-1.856814	-1.439848
H	-1.662280	0.480779	-1.561249
H	-3.053073	-0.318211	-0.866882
H	2.906307	-4.487418	0.114074
H	2.954851	-4.348181	-1.630164
H	-2.141758	0.130694	1.435638
H	-0.811145	1.015847	0.721360
H	5.029396	-3.155140	0.268859
H	5.113462	-3.098243	-1.477342
H	-3.765054	1.719447	0.391230
H	-2.439893	2.587763	-0.355874
H	5.182965	-5.642192	0.213985
H	6.578318	-4.841768	-0.466301
H	-2.845692	2.230508	2.643465
H	-1.522902	3.105054	1.929745
H	5.684842	-5.263529	-2.789239
H	5.968038	-6.749908	-1.890774
H	4.331173	-6.149684	-2.094532
H	-1.685261	6.162982	0.185138
H	-1.175373	4.635183	0.660851
H	-3.599179	7.025517	0.978541
H	-4.758306	6.047530	1.692624

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	1.280317
N1	C14	1.441800
N2	C16	1.372666
N2	H42	1.007687
N2	H43	1.006891
N3	C16	1.378065
N3	H44	1.008709
N3	H45	1.007405
C4	H18	1.094563
C4	C5	1.524238
C4	H17	1.096057
C4	C6	1.524689
C5	H20	1.095716
C5	C7	1.523627
C5	H19	1.095707
C6	H21	1.095715
C6	H22	1.094955
C6	C8	1.526093
C7	H23	1.095673
C7	H24	1.095731
C7	C9	1.524362
C8	H25	1.095707
C8	H26	1.094789
C8	C10	1.525084
C9	C11	1.524628
C9	H27	1.096038
C9	H28	1.094596
C10	H30	1.094713
C10	C12	1.523492
C10	H29	1.095952
C11	C13	1.526653
C11	H32	1.095848
C11	H31	1.094893
C12	H34	1.094621
C12	H33	1.094660
C12	C14	1.528261
C13	H35	1.094669
C13	H36	1.093587
C13	C15	1.522405
C14	H38	1.102202
C14	H37	1.094188
C15	H39	1.092380
C15	H40	1.091271
C15	H41	1.090997

Solvation input


CPCM Dielectric	-0.02573254Eh
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	-677.23108983	Eh
Nuclear Repulsion	1042.38998526	Eh
Electronic Energy	-1719.62107510	Eh
One Electron Energy	-2982.97487989	Eh
Two Electron Energy	1263.35380480	Eh
Potential Energy	-1351.00748871	Eh
Kinetic Energy	673.77639887	Eh
Virial Ratio	2.00512736
Dispersion correction	-0.015287604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.40646	-17.11690	1.28956
y	-23.08282	24.38193	1.29911
z	-6.57905	6.39561	-0.18345
μ [Debye]			4.67601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23108983	Eh
Final Single Point Energy	-677.24637744
CPCM Dielectric	-0.02573254	Eh
Nuclear Repulsion	1042.38998526	Eh
Dispersion correction	-0.015287604	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License