dodemorph_cis_CONF22_water

Title:	dodemorph_cis_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438069
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_CONF22_water
O	-4.436311	0.058290	-0.028381
N	-1.611448	0.163615	-0.092075
C	-0.206598	-0.232849	0.050691
C	0.013763	-1.524516	0.860275
C	0.654052	0.925673	0.557196
C	-2.356750	-0.664928	-1.019788
C	-2.344177	0.274094	1.154942
C	-3.739666	-0.080293	-1.257239
C	-3.728096	0.853312	0.910199
C	1.473587	-1.974789	0.983804
C	0.961903	1.990011	-0.495025
C	2.245728	-2.088355	-0.329622
C	2.214334	2.816273	-0.188131
C	3.752136	-2.270115	-0.131854
C	3.479072	1.999344	0.089570
C	4.530666	-1.067793	0.421141
C	3.854374	1.009287	-1.010294
C	4.933795	0.008440	-0.595018
C	-4.572859	-0.947546	-2.174487
C	-4.542670	0.911983	2.184210
H	0.126006	-0.439228	-0.972022
H	-0.571558	-2.328137	0.401860
H	-0.380787	-1.404492	1.873409
H	1.597940	0.506698	0.903258
H	0.209191	1.385056	1.445975
H	-2.469263	-1.706795	-0.673983
H	-1.824934	-0.700783	-1.973834
H	-1.810823	0.933547	1.843095
H	-2.463540	-0.695440	1.666669
H	-3.616877	0.912428	-1.715725
H	-3.613246	1.871564	0.508572
H	1.491830	-2.948397	1.483254
H	1.999359	-1.298563	1.662250
H	0.116233	2.670367	-0.617333
H	1.087102	1.500547	-1.465726
H	2.064317	-1.217516	-0.960193
H	1.857081	-2.941543	-0.894469
H	2.022538	3.460546	0.675477
H	2.397409	3.490916	-1.030245
H	4.206187	-2.567510	-1.082417
H	3.903152	-3.118670	0.543598
H	3.367649	1.472265	1.040932
H	4.314434	2.689587	0.241902
H	5.452626	-1.455268	0.863185
H	3.987187	-0.615028	1.256395
H	4.208776	1.570612	-1.880567
H	2.971064	0.470546	-1.355109
H	5.777979	0.571354	-0.183036
H	5.322210	-0.491686	-1.487985
H	-4.714766	-1.948223	-1.762712
H	-5.554786	-0.506948	-2.351175
H	-4.080273	-1.049813	-3.141725
H	-4.671566	-0.079386	2.622248
H	-4.041391	1.541119	2.919943
H	-5.530182	1.339000	2.005252

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	1.419370
O1	C9	1.419352
N2	C7	1.450568
N2	C3	1.466687
N2	C6	1.450038
C3	C5	1.529522
C3	H21	1.095061
C3	C4	1.540256
C4	H23	1.093854
C4	H22	1.094784
C4	C10	1.532675
C5	H24	1.089139
C5	C11	1.527991
C5	H25	1.094926
C6	C8	1.520078
C6	H27	1.092848
C6	H26	1.103507
C7	H28	1.092199
C7	C9	1.520074
C7	H29	1.102773
C8	H30	1.100355
C8	C19	1.512509
C9	H31	1.100605
C9	C20	1.513300
C10	H33	1.092706
C10	H32	1.094393
C10	C12	1.527805
C11	C13	1.531495
C11	H35	1.094308
C11	H34	1.092246
C12	C14	1.530168
C12	H36	1.090362
C12	H37	1.094545
C13	C15	1.531030
C13	H38	1.094391
C13	H39	1.094448
C14	C16	1.535412
C14	H40	1.094612
C14	H41	1.095028
C15	H43	1.094290
C15	H42	1.093306
C15	C17	1.526684
C16	C18	1.534070
C16	H45	1.094539
C16	H44	1.093412
C17	C18	1.529477
C17	H47	1.090585
C17	H46	1.094560
C18	H48	1.095102
C18	H49	1.094706
C19	H52	1.090252
C19	H51	1.090654
C19	H50	1.091353
C20	H54	1.090136
C20	H55	1.090665
C20	H53	1.091469

Solvation input


CPCM Dielectric	-0.01552351Eh
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	-837.06567651	Eh
Nuclear Repulsion	1742.19662344	Eh
Electronic Energy	-2579.26229995	Eh
One Electron Energy	-4594.60516373	Eh
Two Electron Energy	2015.34286378	Eh
Potential Energy	-1669.87265674	Eh
Kinetic Energy	832.80698023	Eh
Virial Ratio	2.00511367
Dispersion correction	-0.029324241	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.33869	-11.46616	0.87253
y	-1.21155	1.08937	-0.12217
z	0.52341	-0.46944	0.05397
μ [Debye]			2.24363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.06567651	Eh
Final Single Point Energy	-837.09500075
CPCM Dielectric	-0.01552351	Eh
Nuclear Repulsion	1742.19662344	Eh
Dispersion correction	-0.029324241	Eh

Report data

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