dodemorph_cis_CONF42_water

Title:	dodemorph_cis_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438060
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_CONF42_water
O	-4.421139	0.508276	-0.216906
N	-1.764817	-0.466106	-0.284319
C	-0.328201	-0.572198	-0.015542
C	0.060094	-2.027801	0.271068
C	0.232031	0.416557	1.034520
C	-2.633096	-0.724917	0.848106
C	-2.124860	0.803116	-0.886060
C	-4.090688	-0.718386	0.415545
C	-3.579056	0.791790	-1.323973
C	1.563143	-2.265185	0.441270
C	0.863421	1.691591	0.455889
C	2.447523	-1.612378	-0.612255
C	2.075072	2.179815	1.252731
C	3.937254	-1.820642	-0.354039
C	3.319833	1.303560	1.098905
C	4.843554	-0.875943	-1.148626
C	4.005148	1.443725	-0.259708
C	5.168131	0.472830	-0.499609
C	-5.024127	-0.902018	1.591994
C	-4.006745	2.117426	-1.913227
H	0.139112	-0.319104	-0.972871
H	-0.310305	-2.641807	-0.554834
H	-0.440808	-2.392534	1.172419
H	0.982312	-0.098091	1.637554
H	-0.548063	0.692455	1.748894
H	-2.507292	0.011879	1.659914
H	-2.412484	-1.705796	1.272686
H	-1.494105	0.974010	-1.762466
H	-1.969414	1.658134	-0.205469
H	-4.243163	-1.544001	-0.296038
H	-3.703580	0.005689	-2.083881
H	1.741879	-3.345077	0.450519
H	1.883747	-1.911973	1.426432
H	0.117888	2.489472	0.410450
H	1.163969	1.516704	-0.581963
H	2.239325	-0.542409	-0.650275
H	2.194507	-1.995267	-1.607223
H	1.801975	2.239431	2.311152
H	2.323920	3.202498	0.950788
H	4.192054	-2.857466	-0.592399
H	4.147026	-1.706221	0.715444
H	3.062862	0.259267	1.296410
H	4.044366	1.573297	1.873603
H	4.405429	-0.702012	-2.138264
H	5.797634	-1.376847	-1.336288
H	4.383657	2.468311	-0.330231
H	3.278357	1.348486	-1.072629
H	5.690100	0.294981	0.447969
H	5.899979	0.966575	-1.145500
H	-6.066661	-0.919743	1.271892
H	-4.818547	-1.850183	2.089671
H	-4.904640	-0.104445	2.327466
H	-3.893802	2.932336	-1.196265
H	-3.397715	2.352203	-2.786737
H	-5.047395	2.088672	-2.238442

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	1.419536
O1	C8	1.419117
N2	C3	1.465388
N2	C6	1.450268
N2	C7	1.450051
C3	C5	1.547297
C3	H21	1.094951
C3	C4	1.533525
C4	H22	1.093761
C4	H23	1.093785
C4	C10	1.531168
C5	C11	1.535962
C5	H24	1.091528
C5	H25	1.093159
C6	C8	1.520436
C6	H27	1.091358
C6	H26	1.103507
C7	H29	1.103822
C7	C9	1.518744
C7	H28	1.093226
C8	C19	1.512964
C8	H30	1.100563
C9	H31	1.100419
C9	C20	1.512431
C10	H33	1.094573
C10	H32	1.094623
C10	C12	1.522564
C11	C13	1.530169
C11	H35	1.094555
C11	H34	1.092931
C12	H36	1.090700
C12	H37	1.095711
C12	C14	1.526220
C13	H39	1.094977
C13	H38	1.094710
C13	C15	1.530005
C14	H40	1.093957
C14	H41	1.095851
C14	C16	1.531406
C15	H42	1.093430
C15	H43	1.094469
C15	C17	1.528114
C16	H44	1.096170
C16	H45	1.093796
C16	C18	1.531588
C17	H46	1.094541
C17	H47	1.094594
C17	C18	1.533858
C18	H48	1.096351
C18	H49	1.093874
C19	H52	1.091476
C19	H50	1.090714
C19	H51	1.090396
C20	H53	1.091269
C20	H55	1.090662
C20	H54	1.090439

Solvation input


CPCM Dielectric	-0.01537215Eh
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	-837.06389034	Eh
Nuclear Repulsion	1740.53477858	Eh
Electronic Energy	-2577.59866892	Eh
One Electron Energy	-4591.18240652	Eh
Two Electron Energy	2013.58373759	Eh
Potential Energy	-1669.87360069	Eh
Kinetic Energy	832.80971035	Eh
Virial Ratio	2.00510823
Dispersion correction	-0.029316224	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.90102	-12.05768	0.84334
y	1.10802	-1.29048	-0.18247
z	1.54878	-1.47734	0.07144
μ [Debye]			2.20071

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.06389034	Eh
Final Single Point Energy	-837.09320656
CPCM Dielectric	-0.01537215	Eh
Nuclear Repulsion	1740.53477858	Eh
Dispersion correction	-0.029316224	Eh

Report data

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