dodemorph_cis_CONF13_octanol

Title:	dodemorph_cis_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438109
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_CONF13_octanol
O	-4.290810	-0.104440	-0.205935
N	-1.511390	0.271873	0.072952
C	-0.101694	0.040254	0.389278
C	0.168309	-1.143907	1.330685
C	0.552735	1.338296	0.872606
C	-2.048156	-0.637400	-0.917451
C	-2.394582	0.334435	1.219479
C	-3.441311	-0.193516	-1.335329
C	-3.787620	0.767876	0.790102
C	1.629107	-1.599548	1.333755
C	0.884596	2.314400	-0.267687
C	2.102819	-2.233296	0.028039
C	2.317388	2.854158	-0.235324
C	3.612493	-2.461580	-0.033872
C	3.421753	1.795551	-0.177045
C	4.514310	-1.224033	0.003979
C	3.353619	0.744905	-1.279289
C	4.470718	-0.300206	-1.219482
C	-4.073555	-1.151215	-2.321732
C	-4.760514	0.760264	1.949032
H	0.360764	-0.204659	-0.571552
H	-0.465574	-1.990956	1.045751
H	-0.119305	-0.878715	2.353118
H	1.463892	1.091754	1.418718
H	-0.089530	1.821239	1.613652
H	-2.098533	-1.682179	-0.562250
H	-1.400166	-0.628778	-1.797702
H	-2.015858	1.060016	1.943051
H	-2.476756	-0.631987	1.745531
H	-3.351718	0.800025	-1.801938
H	-3.717903	1.787716	0.380208
H	1.770245	-2.324859	2.141306
H	2.270658	-0.753352	1.592620
H	0.197473	3.163799	-0.256650
H	0.712762	1.823195	-1.229783
H	1.789678	-1.637650	-0.831515
H	1.601277	-3.198951	-0.093869
H	2.433954	3.518882	0.626793
H	2.469218	3.482284	-1.119056
H	3.843825	-3.028440	-0.941832
H	3.897506	-3.111875	0.800450
H	3.406403	1.306992	0.800965
H	4.389741	2.305194	-0.229992
H	5.540418	-1.590549	0.100740
H	4.335100	-0.651883	0.918530
H	3.410332	1.249986	-2.249878
H	2.380187	0.252699	-1.264828
H	5.425750	0.232262	-1.278394
H	4.425719	-0.918899	-2.122324
H	-5.064853	-0.809570	-2.622794
H	-3.463029	-1.223384	-3.222456
H	-4.171724	-2.153853	-1.901064
H	-4.852876	-0.236172	2.385598
H	-4.420456	1.439367	2.731679
H	-5.752777	1.088533	1.636489

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	1.416020
O1	C9	1.416413
N2	C3	1.463199
N2	C7	1.448608
N2	C6	1.447685
C3	C5	1.531926
C3	H21	1.094095
C3	C4	1.536680
C4	H22	1.095667
C4	H23	1.094723
C4	C10	1.530212
C5	C11	1.537263
C5	H24	1.090517
C5	H25	1.093109
C6	C8	1.520702
C6	H27	1.093072
C6	H26	1.104658
C7	C9	1.520786
C7	H28	1.092454
C7	H29	1.103383
C8	H30	1.101306
C8	C19	1.513245
C9	C20	1.513175
C9	H31	1.101339
C10	C12	1.526740
C10	H33	1.092999
C10	H32	1.094593
C11	C13	1.531430
C11	H35	1.093818
C11	H34	1.092583
C12	C14	1.528091
C12	H36	1.091643
C12	H37	1.094941
C13	H38	1.094848
C13	C15	1.530904
C13	H39	1.094795
C14	H40	1.095096
C14	C16	1.531741
C14	H41	1.095541
C15	H42	1.093357
C15	H43	1.095235
C15	C17	1.524284
C16	C18	1.533693
C16	H45	1.093561
C16	H44	1.093890
C17	C18	1.530929
C17	H46	1.095612
C17	H47	1.090892
C18	H48	1.095025
C18	H49	1.095413
C19	H51	1.090529
C19	H50	1.090886
C19	H52	1.091733
C20	H55	1.090885
C20	H54	1.090576
C20	H53	1.091790

Solvation input


CPCM Dielectric	-0.01292848Eh
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	-837.07838765	Eh
Nuclear Repulsion	1753.35875983	Eh
Electronic Energy	-2590.43714748	Eh
One Electron Energy	-4616.86365740	Eh
Two Electron Energy	2026.42650992	Eh
Potential Energy	-1669.88760103	Eh
Kinetic Energy	832.80921339	Eh
Virial Ratio	2.00512623
Dispersion correction	-0.029727533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.80190	-11.00971	0.79219
y	-1.26865	1.23644	-0.03221
z	0.19344	-0.05695	0.13649
μ [Debye]			2.04489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.07838765	Eh
Final Single Point Energy	-837.10811518
CPCM Dielectric	-0.01292848	Eh
Nuclear Repulsion	1753.35875983	Eh
Dispersion correction	-0.029727533	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License