dodine_CONF1628_octanol

Title:	dodine_CONF1628_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401857
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_CONF1628_octanol
N	-1.429143	3.261598	0.732302
N	-0.342067	5.195647	-0.084100
N	-0.409020	4.734364	2.174132
C	-0.750526	-2.555155	-0.397837
C	-0.066358	-3.799317	0.156608
C	-1.900366	-2.077659	0.481735
C	1.025266	-4.370072	-0.745491
C	-2.661339	-0.873171	-0.066284
C	2.189854	-3.426886	-1.041461
C	-1.837877	0.407477	-0.146430
C	2.951129	-2.981003	0.202163
C	-2.657903	1.614927	-0.582658
C	4.222443	-2.192659	-0.100412
C	-1.867296	2.916025	-0.597378
C	3.975540	-0.867316	-0.807382
C	-0.764764	4.339966	0.901395
H	-1.129947	-2.767597	-1.404533
H	-0.016822	-1.752215	-0.513648
H	-0.821190	-4.575771	0.319502
H	0.344856	-3.576779	1.146725
H	-1.516972	-1.837657	1.480149
H	-2.603799	-2.905364	0.621048
H	0.572717	-4.680469	-1.693021
H	1.418304	-5.283654	-0.286962
H	-3.062435	-1.116287	-1.056913
H	-3.532154	-0.690187	0.571965
H	2.884395	-3.935061	-1.719187
H	1.825928	-2.554516	-1.591653
H	-1.389804	0.608460	0.831250
H	-1.003272	0.276563	-0.843181
H	3.214307	-3.865492	0.792592
H	2.301957	-2.373919	0.842327
H	-3.522476	1.733169	0.079087
H	-3.060703	1.438716	-1.585515
H	4.896295	-2.808868	-0.704564
H	4.750893	-2.001518	0.837987
H	-1.022508	2.798130	-1.294015
H	-2.504985	3.698206	-1.038467
H	3.296722	-0.233096	-0.232411
H	4.905386	-0.312220	-0.942505
H	3.536672	-1.003859	-1.796862
H	-0.150178	6.147518	0.186608
H	-0.806664	5.130082	-0.975186
H	0.464105	5.233813	2.255061
H	-0.489158	3.996022	2.855648

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	1.277838
N1	C14	1.442029
N2	H42	1.008049
N2	C16	1.371883
N2	H43	1.007067
N3	H44	1.009131
N3	C16	1.379117
N3	H45	1.007986
C4	H17	1.096599
C4	C6	1.524395
C4	C5	1.524282
C4	H18	1.093822
C5	H20	1.094967
C5	C7	1.526822
C5	H19	1.095074
C6	C8	1.526498
C6	H21	1.096094
C6	H22	1.095135
C7	H23	1.094970
C7	C9	1.527568
C7	H24	1.095153
C8	H26	1.095063
C8	C10	1.524655
C8	H25	1.096052
C9	H28	1.093701
C9	H27	1.095418
C9	C11	1.524779
C10	H29	1.094085
C10	H30	1.095064
C10	C12	1.523376
C11	H32	1.095347
C11	H31	1.095532
C11	C13	1.526197
C12	H33	1.095159
C12	C14	1.522541
C12	H34	1.094998
C13	H36	1.093795
C13	C15	1.522269
C13	H35	1.094893
C14	H37	1.101303
C14	H38	1.101369
C15	H41	1.091018
C15	H40	1.091331
C15	H39	1.092529

Solvation input


CPCM Dielectric	-0.02276807Eh
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	-677.23051236	Eh
Nuclear Repulsion	1104.22668849	Eh
Electronic Energy	-1781.45720085	Eh
One Electron Energy	-3107.14567871	Eh
Two Electron Energy	1325.68847786	Eh
Potential Energy	-1351.01272473	Eh
Kinetic Energy	673.78221238	Eh
Virial Ratio	2.00511783
Dispersion correction	-0.016336697	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.33233	-6.52647	0.80585
y	-16.18386	17.52529	1.34144
z	-4.74431	4.35024	-0.39407
μ [Debye]			4.10180

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23051236	Eh
Final Single Point Energy	-677.24684906
CPCM Dielectric	-0.02276807	Eh
Nuclear Repulsion	1104.22668849	Eh
Dispersion correction	-0.016336697	Eh

Report data

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