dodemorph_cis_CONF147_octanol

Title:	dodemorph_cis_CONF147_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438107
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_CONF147_octanol
O	-4.272427	-0.045689	0.739710
N	-1.597699	-0.060682	-0.222718
C	-0.473672	0.092850	-1.161193
C	0.434279	-1.146541	-1.074773
C	0.312659	1.391446	-0.944782
C	-2.227348	1.156676	0.252878
C	-2.619236	-0.932548	-0.774079
C	-3.302865	0.830463	1.279704
C	-3.699332	-1.242101	0.248638
C	1.216167	-1.305777	0.228333
C	1.466966	1.601725	-1.930008
C	2.357758	-2.315598	0.110015
C	2.540194	2.572579	-1.431738
C	3.359071	-2.294016	1.271146
C	3.244891	2.138345	-0.143302
C	4.540197	-1.321273	1.166721
C	3.909047	0.763461	-0.206622
C	4.214249	0.176389	1.171172
C	-4.016368	2.075857	1.759737
C	-4.811894	-2.082362	-0.340192
H	-0.867770	0.134839	-2.192931
H	1.137440	-1.115702	-1.911117
H	-0.157860	-2.048549	-1.252760
H	0.678978	1.421901	0.083567
H	-0.358617	2.247274	-1.043325
H	-2.678705	1.750953	-0.562056
H	-1.492139	1.791649	0.747256
H	-2.173289	-1.876718	-1.091346
H	-3.089135	-0.486430	-1.670220
H	-2.810533	0.344601	2.136843
H	-3.232736	-1.792215	1.080896
H	0.543694	-1.615843	1.032973
H	1.619501	-0.342661	0.542662
H	1.061434	1.976106	-2.874419
H	1.947670	0.656705	-2.182746
H	2.896572	-2.156516	-0.830663
H	1.926384	-3.318230	0.029505
H	2.095998	3.560258	-1.271427
H	3.282515	2.703226	-2.225484
H	3.785926	-3.295491	1.377049
H	2.822922	-2.106534	2.208480
H	2.523193	2.144174	0.679288
H	3.989579	2.894207	0.124373
H	5.125347	-1.562289	0.271993
H	5.200609	-1.535664	2.011703
H	4.834366	0.823475	-0.789328
H	3.269518	0.070713	-0.754006
H	3.366627	0.355586	1.841652
H	5.051925	0.727134	1.609737
H	-4.489497	2.610503	0.934088
H	-4.786388	1.830088	2.492242
H	-3.311212	2.755248	2.239545
H	-5.289215	-1.579893	-1.183447
H	-4.421061	-3.035988	-0.695405
H	-5.578874	-2.298239	0.404744

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	1.413961
O1	C9	1.414564
N2	C7	1.451788
N2	C3	1.472326
N2	C6	1.450727
C3	C5	1.533461
C3	H21	1.105242
C3	C4	1.538809
C4	H23	1.093584
C4	C10	1.528002
C4	H22	1.093095
C5	H24	1.092071
C5	H25	1.092137
C5	C11	1.532094
C6	H27	1.090015
C6	H26	1.104991
C6	C8	1.522341
C7	H28	1.091322
C7	H29	1.105846
C7	C9	1.519336
C8	H30	1.101426
C8	C19	1.513448
C9	H31	1.101359
C9	C20	1.513457
C10	C12	1.528714
C10	H33	1.090446
C10	H32	1.093529
C11	H34	1.093860
C11	H35	1.089961
C11	C13	1.530571
C12	H36	1.095675
C12	H37	1.094457
C12	C14	1.533401
C13	H38	1.094769
C13	H39	1.094597
C13	C15	1.531413
C14	H40	1.093788
C14	H41	1.095993
C14	C16	1.533686
C15	C17	1.528208
C15	H42	1.094320
C15	H43	1.094321
C16	C18	1.532727
C16	H44	1.095914
C16	H45	1.093665
C17	C18	1.528436
C17	H46	1.095154
C17	H47	1.090196
C18	H49	1.094240
C18	H48	1.095499
C19	H52	1.090428
C19	H50	1.091510
C19	H51	1.090824
C20	H54	1.090105
C20	H55	1.090775
C20	H53	1.091508

Solvation input


CPCM Dielectric	-0.01214917Eh
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	-837.07526627	Eh
Nuclear Repulsion	1742.88910589	Eh
Electronic Energy	-2579.96437217	Eh
One Electron Energy	-4595.96528163	Eh
Two Electron Energy	2016.00090946	Eh
Potential Energy	-1669.86284187	Eh
Kinetic Energy	832.78757560	Eh
Virial Ratio	2.00514860
Dispersion correction	-0.028863659	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.67686	-10.97606	0.70081
y	0.47811	-0.41246	0.06564
z	-0.84050	0.51731	-0.32318
μ [Debye]			1.96868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.07526627	Eh
Final Single Point Energy	-837.10412993
CPCM Dielectric	-0.01214917	Eh
Nuclear Repulsion	1742.88910589	Eh
Dispersion correction	-0.028863659	Eh

Report data

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