dodemorph_cis_CONF8_octanol

Title:	dodemorph_cis_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438083
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_CONF8_octanol
O	-4.255151	-0.383780	0.467815
N	-1.680773	0.347163	-0.372779
C	-0.258202	0.451976	-0.671009
C	0.684504	-0.540360	0.026839
C	0.259232	1.873261	-0.387665
C	-2.385116	-0.744249	-1.007986
C	-2.054295	0.448518	1.019999
C	-3.885252	-0.517977	-0.893260
C	-3.558926	0.655787	1.131985
C	0.719104	-1.981115	-0.466359
C	1.498720	2.240257	-1.224612
C	1.908432	-2.778863	0.082055
C	2.643207	2.878212	-0.433858
C	3.277103	-2.134092	-0.187909
C	3.412421	1.908747	0.466426
C	3.811009	-1.267847	0.959944
C	4.287630	0.923222	-0.308269
C	4.847623	-0.228822	0.529242
C	-4.685517	-1.659254	-1.481241
C	-4.029046	0.681368	2.569752
H	-0.178751	0.289365	-1.753393
H	0.504896	-0.516785	1.107755
H	1.685494	-0.131831	-0.104655
H	0.491650	1.966855	0.678859
H	-0.541057	2.590165	-0.584500
H	-2.147888	-1.729607	-0.573306
H	-2.110383	-0.783719	-2.065411
H	-1.554060	1.304301	1.479029
H	-1.773071	-0.444216	1.606831
H	-4.129332	0.411827	-1.430538
H	-3.800412	1.618077	0.653930
H	0.774259	-1.982492	-1.561086
H	-0.204144	-2.506448	-0.209532
H	1.196648	2.925274	-2.020573
H	1.875191	1.354258	-1.745159
H	1.877916	-3.776083	-0.364928
H	1.782248	-2.935383	1.159081
H	2.242467	3.697046	0.172261
H	3.346886	3.342857	-1.132687
H	3.211296	-1.545875	-1.109564
H	4.016213	-2.911808	-0.398771
H	2.707016	1.374015	1.110001
H	4.050160	2.481465	1.147021
H	4.256362	-1.925301	1.712806
H	2.986682	-0.768237	1.474376
H	5.120638	1.478794	-0.750407
H	3.731250	0.514336	-1.156734
H	5.337177	0.182039	1.418420
H	5.637663	-0.731187	-0.038861
H	-4.452116	-1.779111	-2.539810
H	-4.465275	-2.603260	-0.978914
H	-5.757406	-1.473003	-1.400339
H	-3.808024	-0.258508	3.079515
H	-3.533472	1.484120	3.116744
H	-5.104020	0.856777	2.631415

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	1.416813
O1	C9	1.416528
N2	C3	1.457270
N2	C7	1.445553
N2	C6	1.445949
C3	C4	1.536365
C3	H21	1.097411
C3	C5	1.538854
C4	H23	1.089113
C4	C10	1.523226
C4	H22	1.095990
C5	H24	1.095560
C5	H25	1.092318
C5	C11	1.539967
C6	C8	1.521437
C6	H27	1.093245
C6	H26	1.102794
C7	H28	1.092386
C7	C9	1.522963
C7	H29	1.104732
C8	C19	1.512831
C8	H30	1.101262
C9	C20	1.512892
C9	H31	1.101297
C10	H32	1.096116
C10	C12	1.533513
C10	H33	1.092850
C11	C13	1.530402
C11	H34	1.092726
C11	H35	1.094392
C12	H37	1.095630
C12	H36	1.093240
C12	C14	1.536838
C13	C15	1.530380
C13	H38	1.094743
C13	H39	1.095181
C14	H40	1.095344
C14	H41	1.093430
C14	C16	1.533950
C15	H43	1.094498
C15	H42	1.094405
C15	C17	1.528857
C16	C18	1.529590
C16	H44	1.094251
C16	H45	1.092596
C17	H46	1.094554
C17	H47	1.093910
C17	C18	1.530432
C18	H49	1.095114
C18	H48	1.095038
C19	H50	1.090601
C19	H52	1.090954
C19	H51	1.091781
C20	H54	1.090507
C20	H55	1.090935
C20	H53	1.091822

Solvation input


CPCM Dielectric	-0.01208205Eh
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	-837.07596261	Eh
Nuclear Repulsion	1745.76316346	Eh
Electronic Energy	-2582.83912606	Eh
One Electron Energy	-4601.62915613	Eh
Two Electron Energy	2018.79003007	Eh
Potential Energy	-1669.86729947	Eh
Kinetic Energy	832.79133687	Eh
Virial Ratio	2.00514490
Dispersion correction	-0.029326467	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.41017	-11.59515	0.81502
y	-0.91149	1.07284	0.16135
z	0.64356	-0.86147	-0.21791
μ [Debye]			2.18324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.07596261	Eh
Final Single Point Energy	-837.10528907
CPCM Dielectric	-0.01208205	Eh
Nuclear Repulsion	1745.76316346	Eh
Dispersion correction	-0.029326467	Eh

Report data

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