dodemorph_cis_CONF12_octanol

Title:	dodemorph_cis_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438111
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_CONF12_octanol
O	-4.422328	0.256330	-0.230236
N	-1.668231	-0.318658	-0.113194
C	-0.240952	-0.254344	0.197461
C	0.268692	-1.617109	0.681257
C	0.166172	0.888769	1.161307
C	-2.543915	-0.650359	0.991738
C	-2.162164	0.849390	-0.810342
C	-3.961873	-0.875844	0.484565
C	-3.575456	0.598784	-1.311620
C	1.779222	-1.780635	0.512723
C	0.806325	2.103516	0.483395
C	2.203138	-2.063416	-0.927052
C	2.199123	1.838988	-0.089497
C	3.708220	-2.051912	-1.205140
C	3.293049	1.763206	0.973479
C	4.364519	-0.667093	-1.166943
C	4.676515	1.313989	0.492928
C	4.823493	-0.187269	0.221063
C	-4.933292	-1.134784	1.615780
C	-4.160612	1.811710	-2.000939
H	0.235463	-0.060413	-0.770932
H	-0.246287	-2.410114	0.129333
H	0.009367	-1.754743	1.735300
H	0.850978	0.506766	1.924354
H	-0.713052	1.222931	1.720245
H	-2.569387	0.131552	1.770934
H	-2.205125	-1.569464	1.472220
H	-1.514099	1.054524	-1.666772
H	-2.166869	1.757136	-0.181262
H	-3.943914	-1.747468	-0.188121
H	-3.537726	-0.240713	-2.023585
H	2.129640	-2.600015	1.147594
H	2.273350	-0.885337	0.892284
H	0.863727	2.928002	1.202225
H	0.150624	2.455837	-0.317713
H	1.727947	-1.345395	-1.604058
H	1.801942	-3.042134	-1.210512
H	2.458775	2.632637	-0.797009
H	2.167555	0.921363	-0.679282
H	3.856299	-2.475108	-2.202112
H	4.224556	-2.731038	-0.517716
H	2.980753	1.101911	1.788831
H	3.387480	2.756445	1.425175
H	3.677698	0.052577	-1.618197
H	5.235227	-0.671537	-1.828283
H	5.395526	1.588129	1.269372
H	4.970464	1.886287	-0.394055
H	4.300742	-0.733060	1.010172
H	5.874652	-0.463184	0.342411
H	-4.974516	-0.288896	2.305014
H	-5.940786	-1.315303	1.238155
H	-4.631421	-2.015689	2.183016
H	-4.205447	2.670373	-1.328024
H	-3.549447	2.090241	-2.859941
H	-5.169269	1.611851	-2.365398

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	C9	1.415577
O1	C8	1.415902
N2	C6	1.448352
N2	C3	1.462111
N2	C7	1.447177
C3	C4	1.533272
C3	H21	1.096524
C3	C5	1.549663
C4	C10	1.528674
C4	H22	1.094843
C4	H23	1.094166
C5	H25	1.094126
C5	H24	1.094133
C5	C11	1.531330
C6	H27	1.091053
C6	C8	1.522719
C6	H26	1.104165
C7	H29	1.104430
C7	C9	1.520354
C7	H28	1.093408
C8	H30	1.101162
C8	C19	1.513391
C9	C20	1.512864
C9	H31	1.101396
C10	C12	1.527292
C10	H33	1.090774
C10	H32	1.094184
C11	C13	1.529074
C11	H34	1.095349
C11	H35	1.093548
C12	C14	1.530600
C12	H37	1.095078
C12	H36	1.095307
C13	H38	1.094473
C13	H39	1.091274
C13	C15	1.527198
C14	H40	1.093149
C14	C16	1.532942
C14	H41	1.095612
C15	C17	1.531895
C15	H43	1.095203
C15	H42	1.095280
C16	C18	1.538652
C16	H45	1.093400
C16	H44	1.092373
C17	C18	1.532739
C17	H46	1.093158
C17	H47	1.095751
C18	H49	1.093522
C18	H48	1.092634
C19	H52	1.090356
C19	H50	1.091911
C19	H51	1.090978
C20	H53	1.091846
C20	H55	1.090946
C20	H54	1.090407

Solvation input


CPCM Dielectric	-0.01247639Eh
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	-837.07472213	Eh
Nuclear Repulsion	1745.38222441	Eh
Electronic Energy	-2582.45694654	Eh
One Electron Energy	-4600.84055545	Eh
Two Electron Energy	2018.38360890	Eh
Potential Energy	-1669.87790946	Eh
Kinetic Energy	832.80318733	Eh
Virial Ratio	2.00512910
Dispersion correction	-0.029608287	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.33922	-11.53855	0.80067
y	1.04081	-1.12388	-0.08307
z	1.00810	-0.91839	0.08971
μ [Debye]			2.05872

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.07472213	Eh
Final Single Point Energy	-837.10433042
CPCM Dielectric	-0.01247639	Eh
Nuclear Repulsion	1745.38222441	Eh
Dispersion correction	-0.029608287	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License