dodemorph_cis_CONF46_octanol

Title:	dodemorph_cis_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438088
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_CONF46_octanol
O	-4.158438	-0.379015	0.721365
N	-1.786576	0.396450	-0.585744
C	-0.481956	0.402567	-1.244124
C	0.333248	-0.909512	-1.150125
C	0.314516	1.644547	-0.830015
C	-2.788033	-0.396582	-1.265108
C	-1.794317	0.088673	0.829165
C	-4.161836	-0.121504	-0.670749
C	-3.171974	0.363633	1.415242
C	1.164768	-1.162721	0.110837
C	1.563503	1.891465	-1.681241
C	2.240736	-2.225544	-0.114810
C	2.639304	2.740046	-0.999763
C	3.226105	-2.420226	1.043787
C	3.252575	2.104693	0.248726
C	4.460681	-1.511925	1.089898
C	3.959889	0.772689	0.006715
C	4.210251	-0.014784	1.294175
C	-5.238987	-0.977372	-1.301280
C	-3.250684	-0.017092	2.877825
H	-0.713749	0.525412	-2.308919
H	1.013183	-0.926379	-2.007390
H	-0.341013	-1.755976	-1.318349
H	0.586073	1.576609	0.225739
H	-0.349135	2.509975	-0.907496
H	-2.587739	-1.481926	-1.211112
H	-2.804370	-0.125397	-2.323929
H	-1.062445	0.707027	1.352756
H	-1.537398	-0.964400	1.034748
H	-4.395486	0.941015	-0.843056
H	-3.380818	1.439410	1.305849
H	0.526614	-1.485539	0.937222
H	1.628213	-0.235164	0.446182
H	1.265075	2.381076	-2.612868
H	2.008272	0.942867	-1.988866
H	2.798108	-1.998811	-1.030656
H	1.738335	-3.178290	-0.310931
H	2.216324	3.713087	-0.729395
H	3.431347	2.949487	-1.725897
H	3.595275	-3.449190	1.006707
H	2.687467	-2.338746	1.994650
H	2.468462	1.957274	0.998246
H	3.953075	2.813111	0.701767
H	5.054811	-1.663720	0.181693
H	5.086414	-1.874763	1.910363
H	4.911392	0.945511	-0.507002
H	3.372523	0.162785	-0.680278
H	3.360500	0.112247	1.973919
H	5.064668	0.427981	1.814633
H	-6.220479	-0.749068	-0.883296
H	-5.287904	-0.793753	-2.375094
H	-5.043478	-2.040834	-1.150635
H	-3.041503	-1.078712	3.024272
H	-2.523230	0.551546	3.457838
H	-4.238792	0.194838	3.289000

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	1.415735
O1	C9	1.416370
N2	C7	1.448017
N2	C3	1.461347
N2	C6	1.446842
C3	C5	1.532439
C3	H21	1.096635
C3	C4	1.547561
C4	H23	1.095184
C4	C10	1.531524
C4	H22	1.094303
C5	H24	1.092234
C5	H25	1.093344
C5	C11	1.531510
C6	C8	1.521928
C6	H26	1.104991
C6	H27	1.093119
C7	C9	1.522179
C7	H28	1.091854
C7	H29	1.103284
C8	H30	1.101467
C8	C19	1.513385
C9	H31	1.101308
C9	C20	1.513372
C10	H33	1.089770
C10	C12	1.529123
C10	H32	1.092870
C11	H34	1.093941
C11	H35	1.091921
C11	C13	1.530310
C12	H36	1.095831
C12	H37	1.094804
C12	C14	1.533362
C13	H38	1.094906
C13	H39	1.094746
C13	C15	1.529215
C14	H41	1.095861
C14	H40	1.093814
C14	C16	1.533400
C15	C17	1.527448
C15	H43	1.094442
C15	H42	1.094690
C16	C18	1.531625
C16	H45	1.093781
C16	H44	1.095841
C17	H47	1.090386
C17	H46	1.095048
C17	C18	1.529820
C18	H48	1.095566
C18	H49	1.094050
C19	H52	1.091728
C19	H51	1.090498
C19	H50	1.090944
C20	H55	1.091025
C20	H54	1.090391
C20	H53	1.091898

Solvation input


CPCM Dielectric	-0.01243024Eh
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	-837.07624567	Eh
Nuclear Repulsion	1747.45687837	Eh
Electronic Energy	-2584.53312403	Eh
One Electron Energy	-4605.01915362	Eh
Two Electron Energy	2020.48602958	Eh
Potential Energy	-1669.86941180	Eh
Kinetic Energy	832.79316614	Eh
Virial Ratio	2.00514303
Dispersion correction	-0.029400611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.39621	-11.67350	0.72271
y	-1.35376	1.45977	0.10602
z	0.70336	-1.06058	-0.35721
μ [Debye]			2.06677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.07624567	Eh
Final Single Point Energy	-837.10564628
CPCM Dielectric	-0.01243024	Eh
Nuclear Repulsion	1747.45687837	Eh
Dispersion correction	-0.029400611	Eh

Report data

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