dodemorph_cis_CONF11_octanol

Title:	dodemorph_cis_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438113
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_CONF11_octanol
O	-4.242179	0.535314	-0.191415
N	-1.606619	-0.416230	-0.206545
C	-0.175782	-0.674410	-0.060848
C	0.046386	-2.156478	0.307729
C	0.576019	0.258611	0.906143
C	-2.369356	-0.386808	1.020056
C	-2.003951	0.663521	-1.081008
C	-3.854536	-0.488768	0.706906
C	-3.488871	0.536762	-1.391990
C	1.184250	-2.887247	-0.415486
C	0.815810	1.678008	0.390018
C	2.618204	-2.510983	-0.034199
C	1.934103	2.438424	1.110276
C	3.199653	-1.300624	-0.760649
C	3.317850	1.791339	1.029919
C	4.507082	-0.816450	-0.137194
C	3.883777	1.673809	-0.387108
C	4.946943	0.586136	-0.563126
C	-4.708773	-0.367708	1.949109
C	-3.994440	1.668645	-2.258457
H	0.243647	-0.520744	-1.062503
H	-0.874195	-2.695520	0.071077
H	0.188109	-2.264356	1.388983
H	1.535630	-0.210793	1.130615
H	0.055426	0.292291	1.869279
H	-2.194043	0.528891	1.612508
H	-2.089982	-1.232734	1.652567
H	-1.439312	0.600219	-2.014902
H	-1.820212	1.665585	-0.658141
H	-4.032232	-1.469754	0.239343
H	-3.641810	-0.418532	-1.917819
H	1.049898	-2.784769	-1.497895
H	1.049834	-3.951706	-0.206201
H	-0.101966	2.265316	0.473677
H	1.035283	1.637634	-0.681723
H	3.270143	-3.370696	-0.218494
H	2.662794	-2.339834	1.047736
H	1.664364	2.556438	2.164935
H	1.983148	3.452970	0.700815
H	2.470357	-0.490675	-0.758392
H	3.355765	-1.545538	-1.816853
H	3.270725	0.806822	1.500331
H	4.013864	2.366186	1.648292
H	5.308716	-1.524611	-0.369334
H	4.406872	-0.845697	0.952156
H	4.311952	2.635739	-0.685118
H	3.075761	1.490664	-1.099088
H	5.844452	0.853771	0.004078
H	5.252815	0.570027	-1.614136
H	-5.769283	-0.465776	1.712654
H	-4.456239	-1.155448	2.659930
H	-4.558706	0.592759	2.446168
H	-3.847870	2.638255	-1.779054
H	-3.462991	1.682468	-3.210688
H	-5.057157	1.555002	-2.477157

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	1.417341
O1	C8	1.416330
N2	C3	1.461225
N2	C6	1.444709
N2	C7	1.445137
C3	C5	1.539742
C3	C4	1.543286
C3	H21	1.096744
C4	H23	1.095825
C4	H22	1.092721
C4	C10	1.533557
C5	H24	1.091596
C5	C11	1.529239
C5	H25	1.095346
C6	H27	1.092571
C6	C8	1.521256
C6	H26	1.104644
C7	H29	1.103045
C7	C9	1.522421
C7	H28	1.093152
C8	C19	1.512430
C8	H30	1.101147
C9	C20	1.512456
C9	H31	1.101124
C10	H32	1.095519
C10	C12	1.530744
C10	H33	1.093133
C11	C13	1.532183
C11	H35	1.094727
C11	H34	1.092814
C12	H36	1.094576
C12	H37	1.096295
C12	C14	1.526690
C13	H38	1.094985
C13	H39	1.095156
C13	C15	1.529684
C14	H41	1.095409
C14	H40	1.089906
C14	C16	1.527250
C15	H42	1.092146
C15	H43	1.094198
C15	C17	1.530376
C16	H45	1.094340
C16	H44	1.094531
C16	C18	1.530406
C17	H46	1.094282
C17	H47	1.092404
C17	C18	1.531123
C18	H49	1.094732
C18	H48	1.094930
C19	H52	1.091826
C19	H50	1.090967
C19	H51	1.090676
C20	H53	1.091537
C20	H55	1.090922
C20	H54	1.090584

Solvation input


CPCM Dielectric	-0.01185241Eh
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	-837.07556056	Eh
Nuclear Repulsion	1749.84862733	Eh
Electronic Energy	-2586.92418789	Eh
One Electron Energy	-4609.81645262	Eh
Two Electron Energy	2022.89226473	Eh
Potential Energy	-1669.87710902	Eh
Kinetic Energy	832.80154846	Eh
Virial Ratio	2.00513209
Dispersion correction	-0.029611525	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.87999	-11.10245	0.77755
y	0.84058	-1.07992	-0.23934
z	1.21931	-1.19681	0.02250
μ [Debye]			2.06867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.07556056	Eh
Final Single Point Energy	-837.10517208
CPCM Dielectric	-0.01185241	Eh
Nuclear Repulsion	1749.84862733	Eh
Dispersion correction	-0.029611525	Eh

Report data

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