dodemorph_cis_CONF161_octanol

Title:	dodemorph_cis_CONF161_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438103
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_CONF161_octanol
O	-4.352552	-0.136001	0.505837
N	-1.591974	0.065470	-0.165968
C	-0.352620	-0.108915	-0.937567
C	0.603973	-1.149982	-0.334981
C	0.344079	1.253279	-1.090773
C	-2.629545	0.691486	-0.969115
C	-2.150583	-1.139511	0.421042
C	-3.855704	1.022755	-0.135137
C	-3.363423	-0.793767	1.273698
C	1.171956	-0.844855	1.049300
C	1.441073	1.298304	-2.158793
C	2.142779	-1.912580	1.565659
C	2.542401	2.327193	-1.883660
C	3.463740	-2.092281	0.808075
C	3.310720	2.111155	-0.577422
C	4.602901	-1.133457	1.172688
C	3.956168	0.733884	-0.453520
C	4.345087	0.359647	0.973456
C	-4.968888	1.600406	-0.982888
C	-3.993257	-2.024511	1.888250
H	-0.603934	-0.484485	-1.947355
H	1.427639	-1.262957	-1.043725
H	0.120403	-2.131242	-0.323571
H	0.740631	1.539626	-0.115503
H	-0.387097	2.026378	-1.332998
H	-2.930226	0.042008	-1.812232
H	-2.264725	1.621257	-1.406422
H	-1.424599	-1.619828	1.075990
H	-2.443624	-1.884220	-0.341065
H	-3.558542	1.761657	0.625587
H	-3.022103	-0.124458	2.079355
H	0.356610	-0.757092	1.773088
H	1.658380	0.130527	1.046173
H	0.987853	1.523967	-3.128289
H	1.898016	0.314528	-2.286196
H	1.613698	-2.871481	1.565483
H	2.366320	-1.704801	2.617539
H	2.105914	3.331222	-1.871613
H	3.244845	2.316475	-2.723150
H	3.285227	-2.074129	-0.270585
H	3.830380	-3.102688	1.011382
H	2.632847	2.261013	0.268715
H	4.071261	2.891655	-0.478375
H	5.483748	-1.423013	0.589415
H	4.875084	-1.300859	2.220074
H	4.832527	0.670030	-1.107411
H	3.260285	-0.016214	-0.829656
H	3.559063	0.684560	1.661630
H	5.239428	0.914489	1.274346
H	-4.636224	2.515816	-1.473241
H	-5.285138	0.899427	-1.757877
H	-5.839809	1.850907	-0.375517
H	-4.324306	-2.729687	1.123419
H	-3.275968	-2.536565	2.530505
H	-4.854438	-1.760032	2.503505

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	1.414441
O1	C8	1.414362
N2	C6	1.453786
N2	C3	1.470297
N2	C7	1.452103
C3	C5	1.537672
C3	H21	1.106293
C3	C4	1.536880
C4	H23	1.094002
C4	H22	1.092477
C4	C10	1.527069
C5	H24	1.091054
C5	H25	1.091317
C5	C11	1.531695
C6	C8	1.519449
C6	H27	1.090323
C6	H26	1.105928
C7	H28	1.089364
C7	H29	1.105112
C7	C9	1.522348
C8	C19	1.513784
C8	H30	1.101355
C9	H31	1.101616
C9	C20	1.512976
C10	H33	1.089949
C10	C12	1.532697
C10	H32	1.093783
C11	H35	1.092174
C11	C13	1.532069
C11	H34	1.093734
C12	H37	1.095260
C12	H36	1.095179
C12	C14	1.533351
C13	C15	1.530766
C13	H39	1.094662
C13	H38	1.094870
C14	H41	1.093929
C14	H40	1.093482
C14	C16	1.532962
C15	H43	1.094264
C15	C17	1.526051
C15	H42	1.094494
C16	H45	1.095045
C16	H44	1.095418
C16	C18	1.528241
C17	C18	1.525638
C17	H46	1.095288
C17	H47	1.090128
C18	H49	1.094637
C18	H48	1.094068
C19	H52	1.090942
C19	H51	1.091785
C19	H50	1.090453
C20	H55	1.090926
C20	H53	1.091711
C20	H54	1.090502

Solvation input


CPCM Dielectric	-0.01300569Eh
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	-837.07733150	Eh
Nuclear Repulsion	1748.26491202	Eh
Electronic Energy	-2585.34224352	Eh
One Electron Energy	-4606.61552216	Eh
Two Electron Energy	2021.27327864	Eh
Potential Energy	-1669.86523948	Eh
Kinetic Energy	832.78790797	Eh
Virial Ratio	2.00515068
Dispersion correction	-0.029419886	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.84262	-11.09121	0.75140
y	-0.53324	0.49093	-0.04231
z	-0.68599	0.42470	-0.26129
μ [Debye]			2.02495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.0773315	Eh
Final Single Point Energy	-837.10675139
CPCM Dielectric	-0.01300569	Eh
Nuclear Repulsion	1748.26491202	Eh
Dispersion correction	-0.029419886	Eh

Report data

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