dodemorph_cis_CONF22_octanol

Title:	dodemorph_cis_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438099
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_CONF22_octanol
O	-4.418851	0.115074	-0.041407
N	-1.602773	0.100611	-0.059042
C	-0.202075	-0.297311	0.072234
C	0.031413	-1.580388	0.892531
C	0.661026	0.869658	0.551501
C	-2.360153	-0.678621	-1.015471
C	-2.341005	0.223432	1.180838
C	-3.712904	-0.026957	-1.260720
C	-3.697958	0.862184	0.922085
C	1.498727	-2.008897	1.017914
C	0.915627	1.932150	-0.515348
C	2.272109	-2.103341	-0.297287
C	2.146876	2.799806	-0.236431
C	3.783544	-2.254439	-0.110292
C	3.435256	2.022711	0.053035
C	4.546054	-1.036191	0.431583
C	3.834082	1.017776	-1.026052
C	4.930314	0.043706	-0.588926
C	-4.573799	-0.832333	-2.208212
C	-4.538840	0.931769	2.178180
H	0.119401	-0.515451	-0.951753
H	-0.544359	-2.393980	0.438774
H	-0.366647	-1.457616	1.904328
H	1.620309	0.463376	0.866391
H	0.239155	1.325932	1.452805
H	-2.521884	-1.722707	-0.693768
H	-1.812544	-0.715472	-1.960770
H	-1.790051	0.854327	1.881761
H	-2.504171	-0.746772	1.680108
H	-3.531870	0.969556	-1.693138
H	-3.528417	1.881061	0.540066
H	1.532316	-2.984281	1.513779
H	2.012546	-1.327193	1.700573
H	0.041183	2.577365	-0.630299
H	1.041226	1.436771	-1.483391
H	2.071948	-1.234514	-0.924780
H	1.897934	-2.961759	-0.864405
H	1.943487	3.459130	0.613377
H	2.307470	3.460195	-1.094640
H	4.234210	-2.547764	-1.064082
H	3.957767	-3.098109	0.566046
H	3.343664	1.516207	1.017762
H	4.252177	2.739051	0.185665
H	5.477738	-1.408140	0.867063
H	4.003217	-0.589852	1.270686
H	4.182874	1.569542	-1.904954
H	2.962877	0.457323	-1.367463
H	5.757088	0.628868	-0.171675
H	5.341976	-0.452745	-1.473739
H	-4.771381	-1.832369	-1.817429
H	-5.531214	-0.340822	-2.387086
H	-4.075173	-0.940801	-3.171994
H	-4.723561	-0.062706	2.589259
H	-4.031990	1.521890	2.942284
H	-5.502809	1.403946	1.983364

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	1.416396
O1	C8	1.416071
N2	C7	1.448231
N2	C3	1.462029
N2	C6	1.447613
C3	C5	1.528547
C3	H21	1.095208
C3	C4	1.540679
C4	H23	1.094193
C4	H22	1.095144
C4	C10	1.533738
C5	H24	1.088322
C5	C11	1.527049
C5	H25	1.094765
C6	H27	1.093080
C6	H26	1.104430
C6	C8	1.521430
C7	C9	1.521933
C7	H28	1.092187
C7	H29	1.103263
C8	H30	1.101271
C8	C19	1.512452
C9	C20	1.513175
C9	H31	1.101269
C10	H33	1.093048
C10	H32	1.094707
C10	C12	1.528657
C11	C13	1.531860
C11	H35	1.094661
C11	H34	1.092780
C12	C14	1.530436
C12	H36	1.090262
C12	H37	1.094765
C13	C15	1.532185
C13	H38	1.094646
C13	H39	1.094727
C14	C16	1.535962
C14	H40	1.094922
C14	H41	1.095247
C15	H43	1.094575
C15	H42	1.093450
C15	C17	1.527542
C16	C18	1.534690
C16	H45	1.094525
C16	H44	1.093629
C17	C18	1.530234
C17	H47	1.090719
C17	H46	1.094792
C18	H48	1.095476
C18	H49	1.094908
C19	H52	1.090536
C19	H51	1.090973
C19	H50	1.091706
C20	H53	1.091828
C20	H55	1.090936
C20	H54	1.090410

Solvation input


CPCM Dielectric	-0.01256406Eh
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	-837.07797115	Eh
Nuclear Repulsion	1742.92275579	Eh
Electronic Energy	-2580.00072694	Eh
One Electron Energy	-4596.03216030	Eh
Two Electron Energy	2016.03143336	Eh
Potential Energy	-1669.87339919	Eh
Kinetic Energy	832.79542804	Eh
Virial Ratio	2.00514237
Dispersion correction	-0.029387278	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.25814	-11.43823	0.81991
y	-1.09225	0.97264	-0.11961
z	0.40955	-0.36674	0.04282
μ [Debye]			2.10892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.07797115	Eh
Final Single Point Energy	-837.10735843
CPCM Dielectric	-0.01256406	Eh
Nuclear Repulsion	1742.92275579	Eh
Dispersion correction	-0.029387278	Eh

Report data

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