dodemorph_cis_CONF23_octanol

Title:	dodemorph_cis_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438098
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_CONF23_octanol
O	-4.644903	0.004590	0.281330
N	-1.896480	0.173016	-0.269769
C	-0.474499	-0.114725	-0.455880
C	-0.059781	-1.512165	0.044808
C	0.380001	1.047408	0.097160
C	-2.785376	-0.559183	-1.144794
C	-2.373550	0.113037	1.095690
C	-4.186141	0.028846	-1.057816
C	-3.782682	0.684725	1.175689
C	1.334835	-2.000982	-0.369686
C	1.373488	1.568851	-0.943558
C	2.456981	-1.505760	0.532028
C	2.445778	2.523665	-0.414469
C	3.868080	-1.947448	0.151588
C	3.618470	1.848481	0.304432
C	4.939590	-1.100234	0.855772
C	4.463296	0.986132	-0.633009
C	5.489112	0.066047	0.025807
C	-5.181450	-0.733937	-1.904158
C	-4.370761	0.563066	2.564927
H	-0.336204	-0.123209	-1.544516
H	-0.793810	-2.227516	-0.337517
H	-0.139910	-1.557050	1.136361
H	0.890101	0.756719	1.018425
H	-0.281890	1.872008	0.375292
H	-2.840099	-1.636974	-0.910785
H	-2.427963	-0.472212	-2.174330
H	-1.721185	0.705271	1.742164
H	-2.385406	-0.913270	1.500917
H	-4.135249	1.072128	-1.406690
H	-3.730805	1.748042	0.893577
H	1.536040	-1.708853	-1.406773
H	1.335812	-3.095673	-0.367130
H	0.796221	2.076948	-1.722191
H	1.847918	0.725578	-1.452748
H	2.255485	-1.823869	1.561104
H	2.434559	-0.421169	0.557787
H	1.979763	3.256436	0.252154
H	2.847159	3.100096	-1.254435
H	4.001529	-1.887107	-0.934474
H	3.997248	-3.003501	0.404875
H	3.248818	1.262256	1.150250
H	4.255395	2.621889	0.745017
H	5.790179	-1.728133	1.133519
H	4.534180	-0.729067	1.802893
H	4.992426	1.653632	-1.321104
H	3.815058	0.379753	-1.271258
H	6.163817	0.657308	0.653823
H	6.114806	-0.352089	-0.769281
H	-6.177600	-0.294545	-1.835175
H	-4.883008	-0.710408	-2.952697
H	-5.248141	-1.779509	-1.596877
H	-4.437868	-0.480455	2.879050
H	-3.749655	1.092177	3.288330
H	-5.370798	0.996741	2.610130

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	1.415755
O1	C9	1.416293
N2	C3	1.462690
N2	C7	1.447643
N2	C6	1.446347
C3	C5	1.544855
C3	C4	1.541272
C3	H21	1.097418
C4	H22	1.093937
C4	H23	1.095410
C4	C10	1.534829
C5	H25	1.093354
C5	H24	1.092443
C5	C11	1.530364
C6	H26	1.104259
C6	H27	1.093276
C6	C8	1.521672
C7	H28	1.092817
C7	C9	1.522787
C7	H29	1.103474
C8	H30	1.101245
C8	C19	1.512869
C9	H31	1.101327
C9	C20	1.513479
C10	H32	1.096071
C10	H33	1.094694
C10	C12	1.522348
C11	H34	1.094381
C11	C13	1.530167
C11	H35	1.093374
C12	H37	1.085129
C12	H36	1.095806
C12	C14	1.526769
C13	C15	1.532285
C13	H38	1.094765
C13	H39	1.094953
C14	H41	1.093657
C14	H40	1.095892
C14	C16	1.536808
C15	H43	1.094508
C15	H42	1.093485
C15	C17	1.528454
C16	C18	1.533306
C16	H45	1.095062
C16	H44	1.093116
C17	C18	1.527381
C17	H47	1.093284
C17	H46	1.094993
C18	H48	1.095089
C18	H49	1.094758
C19	H51	1.090438
C19	H50	1.090935
C19	H52	1.091829
C20	H54	1.090432
C20	H55	1.090959
C20	H53	1.091839

Solvation input


CPCM Dielectric	-0.01190791Eh
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	-837.07565578	Eh
Nuclear Repulsion	1721.63326296	Eh
Electronic Energy	-2558.70891873	Eh
One Electron Energy	-4553.41281491	Eh
Two Electron Energy	1994.70389618	Eh
Potential Energy	-1669.87143435	Eh
Kinetic Energy	832.79577858	Eh
Virial Ratio	2.00513917
Dispersion correction	-0.028670707	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.29650	-12.51398	0.78252
y	-1.02245	1.02035	-0.00210
z	0.39150	-0.53218	-0.14068
μ [Debye]			2.02090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.07565578	Eh
Final Single Point Energy	-837.10432648
CPCM Dielectric	-0.01190791	Eh
Nuclear Repulsion	1721.63326296	Eh
Dispersion correction	-0.028670707	Eh

Report data

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