dodemorph_cis_CONF26_water

Title:	dodemorph_cis_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438066
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_CONF26_water
O	-4.298770	-0.185716	-0.118651
N	-1.520231	0.331775	0.005394
C	-0.099543	0.132053	0.303529
C	0.207227	-0.988782	1.310467
C	0.562734	1.455277	0.702707
C	-2.062645	-0.680288	-0.879283
C	-2.364361	0.449033	1.179260
C	-3.488924	-0.333347	-1.273258
C	-3.791822	0.786987	0.781054
C	1.659316	-1.470302	1.262379
C	0.925350	2.344434	-0.497197
C	2.017443	-2.289476	0.022643
C	2.307168	3.000598	-0.413552
C	3.510501	-2.623938	-0.097967
C	3.455050	2.046607	-0.070904
C	4.389306	-1.662531	-0.905277
C	3.467805	0.740570	-0.856738
C	4.536497	-0.234851	-0.367305
C	-4.108773	-1.400919	-2.147881
C	-4.708288	0.832221	1.983952
H	0.344919	-0.167136	-0.651358
H	-0.450054	-1.845995	1.127946
H	-0.019156	-0.644091	2.324292
H	1.462191	1.230752	1.276447
H	-0.079939	1.998481	1.400479
H	-2.055267	-1.689642	-0.432547
H	-1.452444	-0.728082	-1.784301
H	-1.992828	1.244479	1.828499
H	-2.382984	-0.474878	1.780386
H	-3.469348	0.619161	-1.824111
H	-3.791089	1.770749	0.287960
H	1.851577	-2.091150	2.142579
H	2.336960	-0.618034	1.360547
H	0.175690	3.127159	-0.634277
H	0.883860	1.746071	-1.411701
H	1.682529	-1.788245	-0.890275
H	1.446996	-3.222215	0.066430
H	2.293033	3.802490	0.330616
H	2.510004	3.487121	-1.372201
H	3.609060	-3.607558	-0.564828
H	3.934986	-2.735853	0.906080
H	3.419974	1.804776	0.996004
H	4.404715	2.571102	-0.215707
H	4.024782	-1.624022	-1.937714
H	5.381933	-2.117148	-0.963191
H	3.620396	0.942889	-1.922337
H	2.489450	0.263874	-0.788542
H	4.535765	-0.259825	0.727965
H	5.518260	0.156938	-0.649509
H	-4.144804	-2.363940	-1.635784
H	-5.123481	-1.131637	-2.443037
H	-3.522958	-1.526449	-3.058409
H	-5.727964	1.092254	1.697993
H	-4.731845	-0.128740	2.500876
H	-4.362107	1.585299	2.691918

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	1.418014
O1	C9	1.418667
N2	C7	1.450609
N2	C3	1.465308
N2	C6	1.449530
C3	C5	1.532604
C3	H21	1.094929
C3	C4	1.537629
C4	H22	1.095512
C4	H23	1.094487
C4	C10	1.530600
C5	C11	1.536834
C5	H24	1.090235
C5	H25	1.093154
C6	H26	1.103822
C6	C8	1.519821
C6	H27	1.092560
C7	H28	1.091917
C7	C9	1.520008
C7	H29	1.102411
C8	C19	1.512907
C8	H30	1.100497
C9	H31	1.100423
C9	C20	1.512918
C10	C12	1.528478
C10	H33	1.093252
C10	H32	1.094152
C11	C13	1.531982
C11	H35	1.093653
C11	H34	1.092447
C12	H37	1.094225
C12	C14	1.534807
C12	H36	1.093992
C13	H38	1.094083
C13	C15	1.531385
C13	H39	1.094009
C14	H40	1.093244
C14	C16	1.532433
C14	H41	1.095821
C15	H42	1.094534
C15	H43	1.094498
C15	C17	1.524280
C16	C18	1.532759
C16	H44	1.095576
C16	H45	1.093316
C17	C18	1.527447
C17	H46	1.095316
C17	H47	1.090444
C18	H49	1.094073
C18	H48	1.095555
C19	H52	1.089953
C19	H51	1.090533
C19	H50	1.091307
C20	H55	1.090038
C20	H53	1.090472
C20	H54	1.091426

Solvation input


CPCM Dielectric	-0.01552770Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-837.06464327	Eh
Nuclear Repulsion	1750.53031857	Eh
Electronic Energy	-2587.59496184	Eh
One Electron Energy	-4611.22645430	Eh
Two Electron Energy	2023.63149246	Eh
Potential Energy	-1669.88489563	Eh
Kinetic Energy	832.82025236	Eh
Virial Ratio	2.00509641
Dispersion correction	-0.029367261	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.80468	-10.96928	0.83540
y	-1.42537	1.39351	-0.03186
z	0.37891	-0.25660	0.12232
μ [Debye]			2.14758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.06464327	Eh
Final Single Point Energy	-837.09401053
CPCM Dielectric	-0.0155277	Eh
Nuclear Repulsion	1750.53031857	Eh
Dispersion correction	-0.029367261	Eh

Report data

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