dodemorph_cis_CONF207_water

Title:	dodemorph_cis_CONF207_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438071
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_CONF207_water
O	-4.498885	-0.083035	0.396594
N	-1.666867	-0.032787	-0.035747
C	-0.448581	-0.228487	-0.839677
C	0.453929	-1.324985	-0.258185
C	0.307036	1.105767	-0.981559
C	-2.566163	0.935617	-0.643532
C	-2.400544	-1.270747	0.172424
C	-3.822182	1.142757	0.184000
C	-3.655678	-1.048997	0.998830
C	1.019073	-1.050848	1.133363
C	1.698640	1.018083	-1.602588
C	2.146333	-2.006368	1.529012
C	2.541873	2.261681	-1.327398
C	3.493431	-1.846942	0.813016
C	4.049885	2.034682	-1.467230
C	4.400032	-0.713742	1.316662
C	4.577591	0.794575	-0.738920
C	4.156256	0.676215	0.725192
C	-4.780236	2.097755	-0.493726
C	-4.445809	-2.329287	1.161590
H	-0.734687	-0.566058	-1.853395
H	1.267825	-1.483470	-0.967518
H	-0.071241	-2.282926	-0.249108
H	0.399059	1.552769	0.013040
H	-0.283469	1.809393	-1.571172
H	-2.851554	0.636249	-1.668823
H	-2.076899	1.905649	-0.720891
H	-1.785176	-1.983613	0.720695
H	-2.676257	-1.750658	-0.784574
H	-3.525381	1.564577	1.156298
H	-3.349323	-0.690264	1.993395
H	0.216286	-1.146559	1.870091
H	1.363646	-0.017594	1.211885
H	1.627821	0.833107	-2.679043
H	2.224167	0.158918	-1.192799
H	1.790897	-3.029874	1.368522
H	2.320158	-1.923180	2.606738
H	2.331865	2.605002	-0.310121
H	2.237359	3.083850	-1.980919
H	3.341665	-1.762141	-0.267899
H	4.038731	-2.784943	0.947055
H	4.567409	2.925209	-1.097928
H	4.317056	1.951358	-2.525058
H	5.441388	-0.987503	1.117814
H	4.315070	-0.661645	2.406869
H	5.670518	0.792925	-0.793169
H	4.264763	-0.099374	-1.284959
H	3.104195	0.940609	0.844204
H	4.709037	1.415726	1.313146
H	-5.668922	2.265514	0.115602
H	-4.300600	3.064803	-0.647200
H	-5.097320	1.721664	-1.467862
H	-4.763248	-2.730671	0.197776
H	-3.836365	-3.086288	1.655863
H	-5.332715	-2.170223	1.776134

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	1.416224
O1	C9	1.416605
N2	C6	1.454628
N2	C7	1.454016
N2	C3	1.472692
C3	C4	1.534590
C3	H21	1.106090
C3	C5	1.539910
C4	C10	1.526743
C4	H22	1.091191
C4	H23	1.092491
C5	H25	1.091526
C5	H24	1.094306
C5	C11	1.526410
C6	C8	1.518321
C6	H27	1.089186
C6	H26	1.105573
C7	H28	1.089705
C7	H29	1.105521
C7	C9	1.519040
C8	H30	1.100630
C8	C19	1.513011
C9	H31	1.100773
C9	C20	1.513255
C10	C12	1.529795
C10	H33	1.092021
C10	H32	1.093799
C11	H35	1.087322
C11	C13	1.527517
C11	H34	1.094526
C12	H37	1.094819
C12	H36	1.095288
C12	C14	1.533864
C13	C15	1.531399
C13	H39	1.093517
C13	H38	1.093995
C14	H41	1.093236
C14	H40	1.094807
C14	C16	1.536140
C15	H42	1.094191
C15	H43	1.094223
C15	C17	1.531919
C16	H45	1.094753
C16	H44	1.094947
C16	C18	1.530112
C17	H46	1.094274
C17	C18	1.528122
C17	H47	1.093236
C18	H48	1.091284
C18	H49	1.094593
C19	H50	1.090498
C19	H52	1.091296
C19	H51	1.090315
C20	H55	1.090673
C20	H54	1.090311
C20	H53	1.091244

Solvation input


CPCM Dielectric	-0.01557611Eh
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	-837.06396151	Eh
Nuclear Repulsion	1738.44534102	Eh
Electronic Energy	-2575.50930253	Eh
One Electron Energy	-4587.04820624	Eh
Two Electron Energy	2011.53890371	Eh
Potential Energy	-1669.87125141	Eh
Kinetic Energy	832.80728989	Eh
Virial Ratio	2.00511123
Dispersion correction	-0.029044652	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.45032	-11.65451	0.79581
y	-0.08093	0.02551	-0.05542
z	-0.84286	0.63557	-0.20728
μ [Debye]			2.09502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.06396151	Eh
Final Single Point Energy	-837.09300616
CPCM Dielectric	-0.01557611	Eh
Nuclear Repulsion	1738.44534102	Eh
Dispersion correction	-0.029044652	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License