dodemorph_cis_CONF5_water

Title:	dodemorph_cis_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438057
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_CONF5_water
O	-4.673768	0.025251	0.209133
N	-1.905629	-0.192132	-0.286356
C	-0.479281	0.128412	-0.387346
C	0.367685	-1.035670	0.156168
C	-0.104111	1.493507	0.225791
C	-2.426720	-0.209004	1.066471
C	-2.757555	0.619719	-1.130435
C	-3.851550	-0.740456	1.076678
C	-4.175596	0.071756	-1.118580
C	1.586841	-1.365803	-0.705534
C	1.255004	2.057499	-0.207943
C	2.564290	-2.306506	-0.003212
C	2.453454	1.630846	0.639936
C	3.963898	-2.364784	-0.619145
C	3.786309	1.911200	-0.051705
C	4.687464	-1.017590	-0.698585
C	4.999287	1.209735	0.564388
C	4.885715	-0.314426	0.648296
C	-4.461992	-0.692707	2.460498
C	-5.117366	0.919027	-1.945297
H	-0.284935	0.200171	-1.464937
H	-0.256127	-1.930233	0.231707
H	0.695877	-0.815321	1.177064
H	-0.146092	1.436142	1.318576
H	-0.872957	2.214395	-0.064393
H	-2.421674	0.788281	1.537076
H	-1.811383	-0.860157	1.691361
H	-2.377941	0.591030	-2.154946
H	-2.788682	1.680412	-0.828154
H	-3.830937	-1.783629	0.727217
H	-4.152132	-0.947701	-1.531718
H	2.094663	-0.441313	-0.984303
H	1.254242	-1.809627	-1.649487
H	1.203792	3.149974	-0.206116
H	1.434293	1.779099	-1.252557
H	2.144404	-3.316556	0.017777
H	2.646055	-2.008622	1.046550
H	2.377706	0.569055	0.872811
H	2.419493	2.143366	1.606862
H	3.899275	-2.782976	-1.628436
H	4.567942	-3.070694	-0.040446
H	3.971134	2.989630	-0.064285
H	3.700580	1.622143	-1.103593
H	4.138858	-0.369518	-1.385034
H	5.661731	-1.170742	-1.171247
H	5.171239	1.600086	1.572334
H	5.887091	1.478985	-0.016535
H	4.068042	-0.563828	1.327296
H	5.784896	-0.708293	1.130369
H	-5.476033	-1.093866	2.460716
H	-3.870807	-1.293014	3.152262
H	-4.496892	0.327503	2.846617
H	-4.779675	0.950328	-2.981273
H	-6.127764	0.508788	-1.940795
H	-5.162373	1.944962	-1.575759

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	1.418859
O1	C8	1.419501
N2	C3	1.465406
N2	C6	1.449814
N2	C7	1.448223
C3	C5	1.542781
C3	H21	1.097325
C3	C4	1.538781
C4	H23	1.094757
C4	H22	1.093202
C4	C10	1.529006
C5	H25	1.093165
C5	H24	1.095095
C5	C11	1.534081
C6	C8	1.520752
C6	H27	1.092304
C6	H26	1.102757
C7	H29	1.103364
C7	H28	1.092956
C7	C9	1.520278
C8	H30	1.100344
C8	C19	1.513234
C9	H31	1.100239
C9	C20	1.512700
C10	H32	1.090998
C10	H33	1.094828
C10	C12	1.527608
C11	H34	1.093676
C11	H35	1.095842
C11	C13	1.528795
C12	C14	1.530252
C12	H37	1.094267
C12	H36	1.094050
C13	H39	1.094886
C13	H38	1.089664
C13	C15	1.527569
C14	H41	1.094564
C14	H40	1.094408
C14	C16	1.531271
C15	H43	1.094245
C15	H42	1.094226
C15	C17	1.530666
C16	H44	1.091869
C16	H45	1.093646
C16	C18	1.532264
C17	H47	1.094606
C17	C18	1.530688
C17	H46	1.094485
C18	H48	1.091710
C18	H49	1.093642
C19	H50	1.090508
C19	H51	1.090140
C19	H52	1.091391
C20	H53	1.090074
C20	H55	1.091387
C20	H54	1.090514

Solvation input


CPCM Dielectric	-0.01485016Eh
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	-837.06580345	Eh
Nuclear Repulsion	1719.99190731	Eh
Electronic Energy	-2557.05771076	Eh
One Electron Energy	-4550.14267826	Eh
Two Electron Energy	1993.08496750	Eh
Potential Energy	-1669.87643995	Eh
Kinetic Energy	832.81063650	Eh
Virial Ratio	2.00510941
Dispersion correction	-0.028604821	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.40850	-12.57721	0.83129
y	1.10094	-1.04999	0.05096
z	0.67245	-0.77897	-0.10653
μ [Debye]			2.13419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.06580345	Eh
Final Single Point Energy	-837.09440827
CPCM Dielectric	-0.01485016	Eh
Nuclear Repulsion	1719.99190731	Eh
Dispersion correction	-0.028604821	Eh

Report data

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