dodemorph_cis_CONF26_octanol

Title:	dodemorph_cis_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438095
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_CONF26_octanol
O	-4.290912	-0.155317	-0.132843
N	-1.513286	0.294270	0.035844
C	-0.093817	0.103420	0.329396
C	0.226204	-1.011944	1.338689
C	0.556453	1.436621	0.714993
C	-2.058833	-0.691596	-0.873041
C	-2.365655	0.420777	1.200394
C	-3.473583	-0.307225	-1.278067
C	-3.778816	0.796495	0.781582
C	1.682470	-1.481683	1.282331
C	0.893691	2.319690	-0.496482
C	2.039572	-2.303052	0.043312
C	2.270351	2.990408	-0.434514
C	3.535141	-2.622044	-0.090777
C	3.432930	2.053165	-0.092812
C	4.399929	-1.654574	-0.906872
C	3.454665	0.739889	-0.867077
C	4.537629	-0.221543	-0.380154
C	-4.113009	-1.347909	-2.171218
C	-4.719624	0.854583	1.965209
H	0.349704	-0.197227	-0.625616
H	-0.426799	-1.873707	1.160788
H	0.002584	-0.667321	2.353392
H	1.463579	1.229427	1.282963
H	-0.087110	1.977325	1.413842
H	-2.075798	-1.709845	-0.445028
H	-1.436746	-0.732186	-1.770756
H	-1.983269	1.202209	1.860425
H	-2.414382	-0.507630	1.794183
H	-3.420105	0.652227	-1.816278
H	-3.740470	1.784506	0.296680
H	1.887549	-2.096383	2.164269
H	2.352693	-0.622448	1.371905
H	0.134400	3.093829	-0.630057
H	0.844933	1.714646	-1.406491
H	1.689787	-1.811626	-0.869533
H	1.480541	-3.242528	0.096838
H	2.255180	3.800436	0.301252
H	2.458888	3.470021	-1.399821
H	3.638322	-3.604607	-0.559262
H	3.969935	-2.732499	0.909037
H	3.410976	1.821950	0.977009
H	4.375050	2.588233	-0.250130
H	4.032639	-1.627010	-1.938581
H	5.396529	-2.100253	-0.965934
H	3.595735	0.935443	-1.935777
H	2.482104	0.253232	-0.787119
H	4.549532	-0.237808	0.715291
H	5.513134	0.177093	-0.675192
H	-4.179514	-2.315496	-1.670010
H	-5.119157	-1.048868	-2.468515
H	-3.525942	-1.480004	-3.080430
H	-5.727308	1.137137	1.657510
H	-4.777305	-0.109658	2.474129
H	-4.375518	1.595278	2.687656

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	1.415755
O1	C8	1.415147
N2	C7	1.448694
N2	C3	1.462015
N2	C6	1.447627
C3	C5	1.532632
C3	H21	1.095056
C3	C4	1.537896
C4	H23	1.094711
C4	H22	1.095763
C4	C10	1.531190
C5	C11	1.536624
C5	H24	1.090136
C5	H25	1.093126
C6	H26	1.104678
C6	C8	1.520955
C6	H27	1.092946
C7	H28	1.092015
C7	C9	1.521049
C7	H29	1.103132
C8	C19	1.513145
C8	H30	1.101399
C9	H31	1.101257
C9	C20	1.513098
C10	C12	1.528835
C10	H33	1.093392
C10	H32	1.094408
C11	C13	1.532611
C11	H35	1.093879
C11	H34	1.092546
C12	H37	1.094530
C12	C14	1.535077
C12	H36	1.094137
C13	H38	1.094407
C13	C15	1.531919
C13	H39	1.094254
C14	H40	1.093414
C14	C16	1.532928
C14	H41	1.095844
C15	H42	1.094742
C15	H43	1.094823
C15	C17	1.524681
C16	C18	1.532962
C16	H44	1.095484
C16	H45	1.093311
C17	C18	1.527827
C17	H46	1.095565
C17	H47	1.090460
C18	H49	1.094335
C18	H48	1.095630
C19	H52	1.090304
C19	H51	1.090938
C19	H50	1.091722
C20	H55	1.090398
C20	H53	1.090845
C20	H54	1.091828

Solvation input


CPCM Dielectric	-0.01263550Eh
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	-837.07663150	Eh
Nuclear Repulsion	1750.41366974	Eh
Electronic Energy	-2587.49030123	Eh
One Electron Energy	-4610.96765474	Eh
Two Electron Energy	2023.47735351	Eh
Potential Energy	-1669.88305688	Eh
Kinetic Energy	832.80642539	Eh
Virial Ratio	2.00512749
Dispersion correction	-0.029405234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.74077	-10.96146	0.77931
y	-1.34840	1.32126	-0.02714
z	0.27941	-0.17208	0.10733
μ [Debye]			2.00074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.0766315	Eh
Final Single Point Energy	-837.10603673
CPCM Dielectric	-0.0126355	Eh
Nuclear Repulsion	1750.41366974	Eh
Dispersion correction	-0.029405234	Eh

Report data

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