dodemorph_trans_CONF6_water

Title:	dodemorph_trans_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438028
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_trans_CONF6_water
O	4.347362	0.349219	0.342780
N	1.622949	-0.228985	-0.077966
C	0.214062	-0.245539	-0.474046
C	-0.168373	-1.645261	-0.980610
C	-0.217037	0.840091	-1.482471
C	2.024767	0.878585	0.762016
C	2.584685	-0.379941	-1.149079
C	3.392923	0.597814	1.365921
C	3.969053	-0.665859	-0.577568
C	-1.664975	-1.947279	-0.906298
C	-0.641713	2.191331	-0.896857
C	-2.195531	-2.114620	0.514856
C	-1.875601	2.154139	0.004687
C	-3.717405	-2.232216	0.605149
C	-3.177260	1.817607	-0.719145
C	-4.478497	-0.991395	0.136356
C	-4.355228	1.566431	0.224708
C	-4.250626	0.253286	1.001539
C	3.895543	1.766159	2.186939
C	4.089008	-2.061802	0.016220
H	-0.332830	-0.080305	0.459622
H	0.374540	-2.394187	-0.396818
H	0.162029	-1.764684	-2.017318
H	-1.043837	0.453987	-2.084118
H	0.591159	1.007864	-2.200398
H	1.300590	1.003538	1.571010
H	2.074810	1.836308	0.216623
H	2.650386	0.520033	-1.782894
H	2.302614	-1.205799	-1.804029
H	3.305740	-0.282117	2.018180
H	4.688197	-0.585769	-1.397702
H	-1.867996	-2.864615	-1.467144
H	-2.217439	-1.160389	-1.426155
H	-0.833441	2.878117	-1.728030
H	0.186585	2.631896	-0.338138
H	-1.861518	-1.282344	1.140350
H	-1.744251	-3.008699	0.955993
H	-1.988971	3.130656	0.485415
H	-1.706827	1.446988	0.821635
H	-3.993793	-2.453428	1.640982
H	-4.044591	-3.094888	0.016004
H	-3.038699	0.942822	-1.360717
H	-3.424315	2.641170	-1.395991
H	-5.547863	-1.218021	0.114208
H	-4.210705	-0.780723	-0.902242
H	-5.287523	1.569053	-0.348742
H	-4.431951	2.402094	0.927450
H	-4.975073	0.256117	1.820244
H	-3.271699	0.205740	1.485085
H	4.868893	1.551239	2.629550
H	3.987205	2.669169	1.580436
H	3.202414	1.977061	3.001253
H	5.084413	-2.223585	0.432335
H	3.357848	-2.255035	0.799916
H	3.936204	-2.806056	-0.766734

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	1.421116
O1	C9	1.421458
N2	C6	1.446976
N2	C3	1.463597
N2	C7	1.447414
C3	H21	1.094591
C3	C4	1.536908
C3	C5	1.543166
C4	H23	1.094619
C4	H22	1.093827
C4	C10	1.528579
C5	H25	1.093960
C5	H24	1.093002
C5	C11	1.532691
C6	H26	1.092940
C6	C8	1.521639
C6	H27	1.103264
C7	C9	1.524745
C7	H29	1.091130
C7	H28	1.102720
C8	C19	1.513845
C8	H30	1.098782
C9	C20	1.521720
C9	H31	1.093710
C10	H33	1.093007
C10	H32	1.094199
C10	C12	1.526162
C11	H34	1.095118
C11	C13	1.528609
C11	H35	1.091944
C12	H36	1.093385
C12	H37	1.094364
C12	C14	1.529079
C13	H38	1.094321
C13	H39	1.093596
C13	C15	1.526926
C14	C16	1.529269
C14	H40	1.094658
C14	H41	1.094690
C15	H43	1.094264
C15	H42	1.093646
C15	C17	1.530215
C16	C18	1.532872
C16	H44	1.093341
C16	H45	1.093060
C17	C18	1.529300
C17	H46	1.094544
C17	H47	1.094562
C18	H48	1.093211
C18	H49	1.092875
C19	H51	1.091639
C19	H50	1.090644
C19	H52	1.089961
C20	H54	1.089088
C20	H53	1.090943
C20	H55	1.091000

Solvation input


CPCM Dielectric	-0.01513137Eh
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	-837.06333150	Eh
Nuclear Repulsion	1762.23637448	Eh
Electronic Energy	-2599.29970598	Eh
One Electron Energy	-4634.59370519	Eh
Two Electron Energy	2035.29399921	Eh
Potential Energy	-1669.87734550	Eh
Kinetic Energy	832.81401400	Eh
Virial Ratio	2.00510236
Dispersion correction	-0.030480518	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.76660	11.86508	-0.90152
y	-0.24393	0.13400	-0.10993
z	0.58110	-0.77654	-0.19544
μ [Debye]			2.36131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.0633315	Eh
Final Single Point Energy	-837.09381202
CPCM Dielectric	-0.01513137	Eh
Nuclear Repulsion	1762.23637448	Eh
Dispersion correction	-0.030480518	Eh

Report data

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