dodemorph_cis_CONF152_octanol

Title:	dodemorph_cis_CONF152_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438105
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_CONF152_octanol
O	-4.563991	-0.082397	0.343699
N	-1.741182	-0.073606	-0.064923
C	-0.464654	-0.291102	-0.765436
C	0.318417	-1.494731	-0.217873
C	0.358410	1.005381	-0.721843
C	-2.639256	0.765457	-0.841623
C	-2.460163	-1.278584	0.311413
C	-3.902886	1.098948	-0.065685
C	-3.716381	-0.928375	1.095810
C	0.778393	-1.439571	1.247314
C	1.680651	0.960984	-1.482167
C	2.140300	-0.794340	1.524424
C	2.615786	2.107547	-1.104514
C	3.331158	-1.524338	0.911445
C	4.072982	1.900544	-1.524290
C	4.677910	-0.836522	1.150669
C	4.732882	0.639413	-0.959776
C	4.798031	0.575475	0.572053
C	-4.870908	1.913960	-0.895349
C	-4.504526	-2.162435	1.477483
H	-0.669841	-0.532067	-1.825301
H	1.176558	-1.653822	-0.872627
H	-0.285489	-2.391720	-0.367503
H	0.546257	1.252408	0.326950
H	-0.228503	1.838833	-1.114816
H	-2.916518	0.280655	-1.796051
H	-2.153720	1.707012	-1.097551
H	-1.845224	-1.901649	0.960193
H	-2.738668	-1.894495	-0.563177
H	-3.611564	1.679831	0.823727
H	-3.401817	-0.404978	2.012817
H	0.807738	-2.463386	1.633772
H	0.024493	-0.923528	1.848676
H	1.493611	0.972953	-2.561177
H	2.186551	0.016766	-1.284271
H	2.280237	-0.753671	2.610202
H	2.130536	0.245323	1.195005
H	2.571415	2.254316	-0.020832
H	2.250029	3.043520	-1.537762
H	3.178901	-1.657622	-0.163464
H	3.378562	-2.536960	1.325715
H	4.650864	2.779534	-1.220462
H	4.133410	1.866141	-2.616936
H	5.472221	-1.465135	0.734670
H	4.865873	-0.791189	2.228420
H	5.745896	0.564123	-1.364874
H	4.210264	-0.237034	-1.349732
H	4.021537	1.203449	1.014485
H	5.741477	1.014039	0.908972
H	-4.409839	2.853488	-1.201544
H	-5.173509	1.377818	-1.796944
H	-5.769409	2.158695	-0.327074
H	-5.392483	-1.899527	2.054135
H	-4.823688	-2.722898	0.596724
H	-3.896102	-2.824138	2.094818

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	1.414295
O1	C9	1.414140
N2	C3	1.472259
N2	C6	1.453900
N2	C7	1.452768
C3	C5	1.536295
C3	H21	1.106110
C3	C4	1.536798
C4	H23	1.091641
C4	H22	1.091063
C4	C10	1.536683
C5	H24	1.093744
C5	H25	1.092491
C5	C11	1.525905
C6	C8	1.519887
C6	H26	1.105821
C6	H27	1.089849
C7	H28	1.089622
C7	H29	1.105359
C7	C9	1.521844
C8	H30	1.101520
C8	C19	1.513160
C9	H31	1.101724
C9	C20	1.513192
C10	C12	1.532287
C10	H32	1.094718
C10	H33	1.093756
C11	H34	1.095167
C11	C13	1.526992
C11	H35	1.089332
C12	H37	1.090647
C12	H36	1.095514
C12	C14	1.525380
C13	H38	1.094475
C13	C15	1.530517
C13	H39	1.094316
C14	C16	1.531032
C14	H40	1.093790
C14	H41	1.095112
C15	H42	1.094935
C15	H43	1.094856
C15	C17	1.531207
C16	H45	1.094958
C16	H44	1.095052
C16	C18	1.530673
C17	C18	1.534546
C17	H46	1.093604
C17	H47	1.092408
C18	H49	1.093592
C18	H48	1.092264
C19	H50	1.090437
C19	H51	1.091737
C19	H52	1.090933
C20	H53	1.090924
C20	H55	1.090474
C20	H54	1.091659

Solvation input


CPCM Dielectric	-0.01276377Eh
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	-837.07707106	Eh
Nuclear Repulsion	1737.33701668	Eh
Electronic Energy	-2574.41408775	Eh
One Electron Energy	-4584.80746503	Eh
Two Electron Energy	2010.39337729	Eh
Potential Energy	-1669.86462034	Eh
Kinetic Energy	832.78754928	Eh
Virial Ratio	2.00515080
Dispersion correction	-0.029208194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.67254	-11.91099	0.76155
y	0.01257	-0.08192	-0.06935
z	-0.71217	0.52067	-0.19150
μ [Debye]			2.00374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.07707106	Eh
Final Single Point Energy	-837.10627926
CPCM Dielectric	-0.01276377	Eh
Nuclear Repulsion	1737.33701668	Eh
Dispersion correction	-0.029208194	Eh

Report data

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