dodemorph_cis_CONF121_octanol

Title:	dodemorph_cis_CONF121_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438110
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H35NO
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

55
dodemorph_cis_CONF121_octanol
O	-4.274094	-0.115214	0.598389
N	-1.577592	-0.077193	-0.242810
C	-0.353566	0.023684	-1.050902
C	0.599201	-1.113845	-0.637088
C	0.319874	1.399178	-0.988263
C	-2.247545	1.135913	0.173830
C	-2.536458	-0.990407	-0.828895
C	-3.350025	0.793226	1.166467
C	-3.657710	-1.307099	0.147609
C	1.097396	-1.035406	0.802716
C	1.455448	1.568646	-2.006821
C	2.054664	-2.161282	1.206854
C	2.556350	2.538941	-1.569444
C	3.418141	-2.223199	0.507929
C	3.283440	2.141968	-0.282134
C	4.518505	-1.314039	1.066010
C	3.917496	0.753635	-0.322290
C	4.247607	0.190347	1.056327
C	-4.116351	2.019287	1.613370
C	-4.727346	-2.177476	-0.475705
H	-0.613979	-0.139255	-2.110946
H	1.442580	-1.142874	-1.331479
H	0.086717	-2.071203	-0.780868
H	0.679812	1.586665	0.025671
H	-0.417808	2.179276	-1.186093
H	-2.687364	1.702926	-0.666739
H	-1.545080	1.799103	0.679509
H	-2.041349	-1.926897	-1.094968
H	-2.970635	-0.583531	-1.761103
H	-2.873207	0.326859	2.043177
H	-3.215663	-1.836311	1.006533
H	0.230708	-1.075226	1.467407
H	1.563298	-0.066826	0.988977
H	1.030964	1.924877	-2.949451
H	1.908152	0.606377	-2.250754
H	1.539742	-3.112948	1.037801
H	2.217323	-2.109536	2.289032
H	2.129447	3.538360	-1.437390
H	3.282137	2.628417	-2.383910
H	3.297807	-2.057488	-0.566361
H	3.789522	-3.248797	0.590813
H	2.580112	2.183812	0.555511
H	4.045012	2.894541	-0.056532
H	5.437107	-1.514793	0.504172
H	4.730062	-1.619557	2.096018
H	4.818073	0.769089	-0.945525
H	3.232904	0.066332	-0.819355
H	3.426016	0.413417	1.743399
H	5.118883	0.707208	1.471080
H	-4.892531	1.756575	2.333566
H	-3.444696	2.728413	2.098430
H	-4.590626	2.527715	0.771537
H	-5.186013	-1.690753	-1.338649
H	-4.299385	-3.122765	-0.811203
H	-5.514753	-2.410176	0.242504

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C8	1.414878
O1	C9	1.415529
N2	C6	1.447084
N2	C3	1.470180
N2	C7	1.448061
C3	C5	1.532785
C3	H21	1.103656
C3	C4	1.540448
C4	H23	1.095375
C4	C10	1.525577
C4	H22	1.092845
C5	H24	1.092140
C5	H25	1.091725
C5	C11	1.534832
C6	H27	1.090408
C6	H26	1.105215
C6	C8	1.522572
C7	H28	1.092219
C7	H29	1.105925
C7	C9	1.520217
C8	H30	1.101578
C8	C19	1.513342
C9	H31	1.101463
C9	C20	1.513340
C10	C12	1.532086
C10	H33	1.090828
C10	H32	1.092954
C11	H34	1.093453
C11	H35	1.091057
C11	C13	1.531260
C12	H37	1.095557
C12	H36	1.095167
C12	C14	1.533427
C13	H38	1.094771
C13	H39	1.094590
C13	C15	1.530822
C14	H41	1.093913
C14	H40	1.093636
C14	C16	1.532588
C15	C17	1.526797
C15	H42	1.094564
C15	H43	1.094191
C16	C18	1.528613
C16	H45	1.094995
C16	H44	1.095351
C17	C18	1.525402
C17	H46	1.095308
C17	H47	1.090012
C18	H49	1.094663
C18	H48	1.094002
C19	H51	1.090534
C19	H52	1.091842
C19	H50	1.090942
C20	H55	1.090864
C20	H53	1.091763
C20	H54	1.090542

Solvation input


CPCM Dielectric	-0.01171375Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-837.07504687	Eh
Nuclear Repulsion	1750.52961408	Eh
Electronic Energy	-2587.60466095	Eh
One Electron Energy	-4611.23752187	Eh
Two Electron Energy	2023.63286092	Eh
Potential Energy	-1669.86515332	Eh
Kinetic Energy	832.79010645	Eh
Virial Ratio	2.00514528
Dispersion correction	-0.029435660	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.49245	-10.77365	0.71880
y	0.50122	-0.43540	0.06582
z	-0.57171	0.27269	-0.29901
μ [Debye]			1.98588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.07504687	Eh
Final Single Point Energy	-837.10448253
CPCM Dielectric	-0.01171375	Eh
Nuclear Repulsion	1750.52961408	Eh
Dispersion correction	-0.029435660	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License