dodemorph_cis_CONF36_gas

Title:	dodemorph_cis_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438129
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_CONF36_gas
O	-4.481475	0.023718	-0.176694
N	-1.681989	0.140703	0.025490
C	-0.279930	-0.173888	0.275392
C	-0.035666	-1.413131	1.156789
C	0.482389	1.067644	0.758010
C	-2.321126	-0.705958	-0.955957
C	-2.520362	0.277639	1.195165
C	-3.684549	-0.138358	-1.327182
C	-3.875826	0.844756	0.795483
C	1.445144	-1.762898	1.357923
C	1.030425	1.940160	-0.378308
C	2.301826	-1.698849	0.097999
C	2.360376	2.610889	-0.030005
C	3.793985	-1.889232	0.355420
C	3.534453	1.642303	0.140106
C	4.675693	-1.521501	-0.843685
C	4.034014	1.010742	-1.159250
C	5.119544	-0.058896	-0.963429
C	-4.433529	-1.037800	-2.287511
C	-4.822526	0.942314	1.972955
H	0.120534	-0.421296	-0.712784
H	-0.550176	-2.266163	0.703075
H	-0.490633	-1.277368	2.142272
H	1.309978	0.756571	1.396159
H	-0.154293	1.672501	1.408100
H	-2.453836	-1.747522	-0.611218
H	-1.697961	-0.741193	-1.853999
H	-2.051105	0.958192	1.909818
H	-2.684048	-0.679065	1.721213
H	-3.515694	0.843277	-1.799021
H	-3.705967	1.849680	0.375946
H	1.515576	-2.762322	1.797690
H	1.878667	-1.091914	2.105888
H	0.295201	2.698479	-0.654078
H	1.163838	1.331512	-1.278302
H	2.158662	-0.736663	-0.393280
H	1.961645	-2.447864	-0.625390
H	2.237017	3.185497	0.893388
H	2.612759	3.342052	-0.804410
H	3.974252	-2.931670	0.633403
H	4.099196	-1.298991	1.226295
H	3.273073	0.863294	0.861664
H	4.371431	2.180131	0.595669
H	4.167846	-1.819856	-1.767527
H	5.587020	-2.124217	-0.807356
H	4.436978	1.813903	-1.783570
H	3.204500	0.590803	-1.735821
H	5.721886	0.201094	-0.085869
H	5.809135	-0.010628	-1.810273
H	-3.873129	-1.158585	-3.215024
H	-4.593415	-2.026646	-1.855786
H	-5.406846	-0.616223	-2.536563
H	-4.986334	-0.035702	2.427523
H	-4.417973	1.607876	2.735896
H	-5.789685	1.336659	1.662738

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	1.408894
O1	C9	1.409270
N2	C7	1.445600
N2	C3	1.458488
N2	C6	1.445188
C3	C5	1.534748
C3	H21	1.094566
C3	C4	1.540211
C4	H23	1.093894
C4	H22	1.094642
C4	C10	1.534793
C5	H24	1.090369
C5	C11	1.533899
C5	H25	1.092627
C6	C8	1.522793
C6	H27	1.093643
C6	H26	1.105130
C7	H28	1.092741
C7	C9	1.522711
C7	H29	1.103994
C8	H30	1.102158
C8	C19	1.514001
C9	H31	1.102150
C9	C20	1.514001
C10	C12	1.524931
C10	H33	1.094355
C10	H32	1.094168
C11	H35	1.094642
C11	C13	1.529693
C11	H34	1.091628
C12	C14	1.526122
C12	H36	1.089795
C12	H37	1.095463
C13	H38	1.094553
C13	C15	1.531520
C13	H39	1.094532
C14	H41	1.095428
C14	H40	1.093823
C14	C16	1.533130
C15	H42	1.093536
C15	H43	1.094225
C15	C17	1.528645
C16	C18	1.533152
C16	H45	1.093208
C16	H44	1.095631
C17	H47	1.094018
C17	H46	1.094177
C17	C18	1.536505
C18	H49	1.093165
C18	H48	1.095683
C19	H50	1.090375
C19	H52	1.089541
C19	H51	1.090764
C20	H54	1.090282
C20	H55	1.089559
C20	H53	1.090862

Total SCF energy

	Value	Units
Total Energy	-837.05670931	Eh
Nuclear Repulsion	1736.36664810	Eh
Electronic Energy	-2573.42335741	Eh
One Electron Energy	-4582.71202027	Eh
Two Electron Energy	2009.28866286	Eh
Potential Energy	-1669.88542769	Eh
Kinetic Energy	832.82871837	Eh
Virial Ratio	2.00507666
Dispersion correction	-0.029020622	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.60401	-12.06298	0.54103
y	-0.97304	0.95655	-0.01649
z	0.28027	-0.24592	0.03435
μ [Debye]			1.37859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.05670931	Eh
Final Single Point Energy	-837.08572994
Nuclear Repulsion	1736.3666481	Eh
Dispersion correction	-0.029020622	Eh

Report data

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