dodemorph_cis_CONF100_octanol

Title:	dodemorph_cis_CONF100_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438114
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_CONF100_octanol
O	-4.530409	-0.142478	-0.185995
N	-1.780673	0.223130	0.463693
C	-0.338972	-0.050582	0.369225
C	0.206965	-0.672979	1.663373
C	0.418076	1.244542	-0.005683
C	-2.314141	0.554703	-0.846602
C	-2.570835	-0.853659	1.034349
C	-3.793074	0.901658	-0.789938
C	-4.038747	-0.460875	1.099954
C	1.721330	-0.888366	1.716969
C	1.014885	1.271612	-1.416778
C	2.294374	-1.715352	0.571110
C	2.236528	2.182632	-1.546068
C	3.789309	-2.016451	0.709017
C	3.480610	1.664868	-0.821528
C	4.754749	-0.824457	0.739374
C	4.098136	0.424332	-1.461127
C	5.178676	-0.245455	-0.613446
C	-4.361970	1.132413	-2.173518
C	-4.897060	-1.570100	1.668939
H	-0.174845	-0.790650	-0.435259
H	-0.263235	-1.646281	1.822498
H	-0.085521	-0.044951	2.511978
H	1.217713	1.407151	0.717715
H	-0.246870	2.102002	0.126789
H	-2.165412	-0.274623	-1.562012
H	-1.788777	1.419622	-1.252437
H	-2.245345	-1.057871	2.053870
H	-2.472786	-1.795451	0.464058
H	-3.905962	1.819429	-0.191887
H	-4.118567	0.425597	1.749468
H	1.946334	-1.393332	2.662465
H	2.236180	0.072888	1.776207
H	0.253237	1.588507	-2.134541
H	1.287730	0.257733	-1.720998
H	2.095623	-1.223431	-0.381923
H	1.758847	-2.669876	0.523871
H	1.983328	3.176500	-1.162483
H	2.473067	2.323205	-2.605735
H	4.090173	-2.693325	-0.098033
H	3.926501	-2.587217	1.633509
H	3.233627	1.466062	0.224932
H	4.235904	2.456529	-0.794788
H	5.670825	-1.157178	1.235772
H	4.359916	-0.034220	1.383699
H	4.541111	0.711567	-2.420394
H	3.325823	-0.306477	-1.709137
H	5.979023	0.480316	-0.432764
H	5.635490	-1.047578	-1.202447
H	-4.265840	0.239249	-2.794228
H	-5.417870	1.402408	-2.127540
H	-3.835214	1.946293	-2.672535
H	-4.837582	-2.474047	1.059419
H	-4.570805	-1.822352	2.678117
H	-5.943623	-1.267488	1.727527

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	1.413072
O1	C8	1.413729
N2	C3	1.470491
N2	C6	1.453066
N2	C7	1.452404
C3	C5	1.546294
C3	H21	1.105365
C3	C4	1.536309
C4	H22	1.092577
C4	H23	1.095490
C4	C10	1.530544
C5	H24	1.090489
C5	C11	1.532352
C5	H25	1.093133
C6	C8	1.520142
C6	H27	1.090318
C6	H26	1.105311
C7	C9	1.520970
C7	H29	1.105359
C7	H28	1.089527
C8	H30	1.101232
C8	C19	1.513666
C9	C20	1.513547
C9	H31	1.101849
C10	C12	1.524886
C10	H32	1.095253
C10	H33	1.092057
C11	C13	1.529407
C11	H35	1.093135
C11	H34	1.093487
C12	C14	1.531179
C12	H36	1.090761
C12	H37	1.095508
C13	H38	1.094998
C13	H39	1.094808
C13	C15	1.529960
C14	H41	1.095117
C14	C16	1.534225
C14	H40	1.095448
C15	H43	1.094491
C15	H42	1.093436
C15	C17	1.526222
C16	H45	1.093399
C16	H44	1.093759
C16	C18	1.531365
C17	H46	1.094954
C17	C18	1.527987
C17	H47	1.091814
C18	H49	1.094990
C18	H48	1.095420
C19	H52	1.090363
C19	H51	1.090842
C19	H50	1.091908
C20	H55	1.091009
C20	H54	1.090190
C20	H53	1.091866

Solvation input


CPCM Dielectric	-0.01281771Eh
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	-837.07655468	Eh
Nuclear Repulsion	1736.33639989	Eh
Electronic Energy	-2573.41295457	Eh
One Electron Energy	-4582.72411151	Eh
Two Electron Energy	2009.31115694	Eh
Potential Energy	-1669.87298013	Eh
Kinetic Energy	832.79642545	Eh
Virial Ratio	2.00513947
Dispersion correction	-0.029206002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.06618	-12.29221	0.77397
y	-1.02302	1.02226	-0.00075
z	-1.37289	1.49745	0.12457
μ [Debye]			1.99259

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.07655468	Eh
Final Single Point Energy	-837.10576069
CPCM Dielectric	-0.01281771	Eh
Nuclear Repulsion	1736.33639989	Eh
Dispersion correction	-0.029206002	Eh

Report data

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