dodemorph_cis_CONF49_octanol

Title:	dodemorph_cis_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438087
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_CONF49_octanol
O	-4.179225	-0.177565	0.826924
N	-1.760841	0.051764	-0.604971
C	-0.478292	0.531721	-1.124579
C	0.442438	-0.622003	-1.565262
C	0.222000	1.554529	-0.216652
C	-1.772971	-0.362218	0.783596
C	-2.864185	0.958046	-0.850335
C	-3.093682	-1.042420	1.111485
C	-4.183583	0.280065	-0.513244
C	1.247866	-1.381121	-0.508190
C	1.404664	2.269228	-0.878186
C	2.417306	-2.147688	-1.128513
C	2.439525	2.823531	0.103876
C	3.435728	-2.707110	-0.128378
C	3.120747	1.767034	0.975139
C	4.594028	-1.789943	0.281096
C	3.862079	0.680073	0.200862
C	4.231155	-0.525345	1.065927
C	-3.182036	-1.431674	2.570868
C	-5.363975	1.211007	-0.683238
H	-0.733561	1.050808	-2.055617
H	1.155427	-0.203117	-2.281802
H	-0.161194	-1.326530	-2.144519
H	0.548050	1.058289	0.699462
H	-0.507122	2.305683	0.103887
H	-1.634688	0.481279	1.481828
H	-0.964627	-1.069292	0.972740
H	-2.877050	1.231667	-1.908365
H	-2.787015	1.897676	-0.273785
H	-3.174667	-1.946675	0.488231
H	-4.300850	-0.580207	-1.190547
H	0.613074	-2.092154	0.028120
H	1.620303	-0.690966	0.249836
H	1.025883	3.091616	-1.492003
H	1.909640	1.601921	-1.579362
H	2.936870	-1.507015	-1.849632
H	2.007092	-2.972850	-1.719245
H	1.963393	3.563205	0.755755
H	3.200337	3.369191	-0.463602
H	3.883292	-3.607099	-0.560018
H	2.911907	-3.046648	0.772626
H	2.373777	1.291591	1.618504
H	3.814497	2.264509	1.660146
H	5.167303	-1.514430	-0.611625
H	5.275061	-2.392752	0.888974
H	4.769948	1.096637	-0.248463
H	3.253300	0.346877	-0.640052
H	3.404518	-0.755905	1.747300
H	5.069840	-0.248273	1.711789
H	-2.382993	-2.128974	2.825160
H	-3.087983	-0.561414	3.223355
H	-4.130170	-1.923409	2.793169
H	-5.282490	2.084165	-0.032998
H	-5.422059	1.564227	-1.713443
H	-6.303042	0.703939	-0.456760

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	1.416155
O1	C8	1.416811
N2	C6	1.449016
N2	C7	1.448764
N2	C3	1.464679
C3	H21	1.096105
C3	C5	1.536514
C3	C4	1.540462
C4	H23	1.093741
C4	C10	1.530482
C4	H22	1.094188
C5	H25	1.094804
C5	H24	1.091709
C5	C11	1.532030
C6	H27	1.090481
C6	C8	1.521336
C6	H26	1.103693
C7	C9	1.521217
C7	H28	1.092914
C7	H29	1.105111
C8	C19	1.512985
C8	H30	1.101218
C9	C20	1.512903
C9	H31	1.101162
C10	H32	1.093690
C10	C12	1.529711
C10	H33	1.090700
C11	H35	1.091763
C11	H34	1.093878
C11	C13	1.530567
C12	C14	1.533104
C12	H36	1.095637
C12	H37	1.094592
C13	C15	1.529493
C13	H38	1.094882
C13	H39	1.094811
C14	H41	1.096122
C14	C16	1.533142
C14	H40	1.093895
C15	H43	1.094534
C15	C17	1.526618
C15	H42	1.094499
C16	C18	1.531941
C16	H45	1.093938
C16	H44	1.096131
C17	H46	1.095283
C17	H47	1.090306
C17	C18	1.528917
C18	H49	1.094212
C18	H48	1.095790
C19	H51	1.091759
C19	H52	1.090953
C19	H50	1.090578
C20	H55	1.090989
C20	H54	1.090624
C20	H53	1.091722

Solvation input


CPCM Dielectric	-0.01237756Eh
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	-837.07537767	Eh
Nuclear Repulsion	1746.13697324	Eh
Electronic Energy	-2583.21235092	Eh
One Electron Energy	-4602.37602125	Eh
Two Electron Energy	2019.16367033	Eh
Potential Energy	-1669.87198695	Eh
Kinetic Energy	832.79660928	Eh
Virial Ratio	2.00513783
Dispersion correction	-0.029320176	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.32194	-11.57766	0.74428
y	0.50990	-0.34719	0.16270
z	0.81559	-1.16055	-0.34497
μ [Debye]			2.12576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.07537767	Eh
Final Single Point Energy	-837.10469785
CPCM Dielectric	-0.01237756	Eh
Nuclear Repulsion	1746.13697324	Eh
Dispersion correction	-0.029320176	Eh

Report data

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