dodemorph_cis_CONF4_octanol

Title:	dodemorph_cis_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438089
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_CONF4_octanol
O	-4.322703	0.229790	-0.096512
N	-1.513469	0.033942	-0.057620
C	-0.147751	-0.467475	0.101998
C	-0.048188	-1.791565	0.886634
C	0.752565	0.635245	0.664840
C	-2.297195	-0.677182	-1.044640
C	-2.269981	0.171055	1.170301
C	-3.601984	0.061165	-1.304034
C	-3.574718	0.904447	0.899615
C	1.048825	-2.774525	0.457831
C	0.943678	1.800004	-0.304246
C	2.499970	-2.366328	0.737348
C	2.093780	2.749868	0.039408
C	3.178890	-1.578058	-0.383064
C	3.468272	2.088812	0.166603
C	4.455547	-0.875538	0.079213
C	3.944450	1.360594	-1.094366
C	4.954928	0.238180	-0.843451
C	-4.493490	-0.675831	-2.279018
C	-4.436633	1.006462	2.139061
H	0.201631	-0.669199	-0.918371
H	-0.997500	-2.325592	0.781269
H	0.054354	-1.585494	1.958057
H	1.717520	0.191855	0.911711
H	0.360650	0.999802	1.620508
H	-2.528263	-1.716085	-0.746942
H	-1.733312	-0.730432	-1.979644
H	-1.697158	0.746580	1.900155
H	-2.504095	-0.801296	1.637613
H	-3.351561	1.050062	-1.718694
H	-3.326749	1.917353	0.545417
H	0.928833	-3.005901	-0.606660
H	0.848443	-3.712661	0.982527
H	0.020393	2.380351	-0.367635
H	1.097865	1.395986	-1.310073
H	3.093464	-3.262715	0.940967
H	2.531805	-1.783389	1.664669
H	1.869538	3.266183	0.978525
H	2.134566	3.530992	-0.726889
H	2.477725	-0.846757	-0.787800
H	3.404073	-2.250150	-1.217694
H	3.445240	1.400879	1.014326
H	4.203200	2.851308	0.441368
H	5.252583	-1.614589	0.206398
H	4.286175	-0.462532	1.078288
H	4.386878	2.086413	-1.783094
H	3.090063	0.945805	-1.633302
H	5.870235	0.659595	-0.415190
H	5.245457	-0.190543	-1.807928
H	-5.416304	-0.124504	-2.465265
H	-3.986060	-0.799451	-3.236340
H	-4.758101	-1.668213	-1.908652
H	-4.697043	0.020058	2.527756
H	-3.906899	1.546956	2.924222
H	-5.361832	1.547194	1.934588

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	1.416655
O1	C8	1.416326
N2	C7	1.448758
N2	C3	1.463586
N2	C6	1.447112
C3	C5	1.530801
C3	H21	1.097230
C3	C4	1.542330
C4	H23	1.095868
C4	H22	1.094294
C4	C10	1.534119
C5	H24	1.090265
C5	C11	1.527192
C5	H25	1.095354
C6	H27	1.093175
C6	H26	1.105141
C6	C8	1.521485
C7	C9	1.521011
C7	H28	1.091807
C7	H29	1.103928
C8	H30	1.101168
C8	C19	1.512792
C9	C20	1.513120
C9	H31	1.101328
C10	C12	1.533159
C10	H33	1.093416
C10	H32	1.095935
C11	C13	1.530710
C11	H35	1.094848
C11	H34	1.092372
C12	H37	1.095790
C12	H36	1.094169
C12	C14	1.528929
C13	H38	1.094900
C13	C15	1.530491
C13	H39	1.095002
C14	H41	1.094999
C14	H40	1.090983
C14	C16	1.528754
C15	H42	1.091978
C15	H43	1.094082
C15	C17	1.532021
C16	H44	1.094367
C16	H45	1.094263
C16	C18	1.530052
C17	H46	1.094030
C17	C18	1.530960
C17	H47	1.092007
C18	H48	1.094890
C18	H49	1.094727
C19	H51	1.090519
C19	H50	1.090979
C19	H52	1.091793
C20	H53	1.091737
C20	H54	1.090518
C20	H55	1.090960

Solvation input


CPCM Dielectric	-0.01219489Eh
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	-837.07844842	Eh
Nuclear Repulsion	1747.90914337	Eh
Electronic Energy	-2584.98759180	Eh
One Electron Energy	-4605.98987706	Eh
Two Electron Energy	2021.00228526	Eh
Potential Energy	-1669.87044626	Eh
Kinetic Energy	832.79199784	Eh
Virial Ratio	2.00514708
Dispersion correction	-0.029414063	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.45871	-10.71101	0.74769
y	-1.04420	0.86338	-0.18081
z	0.48960	-0.44638	0.04322
μ [Debye]			1.95835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.07844842	Eh
Final Single Point Energy	-837.10786248
CPCM Dielectric	-0.01219489	Eh
Nuclear Repulsion	1747.90914337	Eh
Dispersion correction	-0.029414063	Eh

Report data

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