dodemorph_cis_CONF92_gas

Title:	dodemorph_cis_CONF92_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438116
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_CONF92_gas
O	-4.387449	-0.126315	0.607271
N	-1.816917	0.008632	-0.536585
C	-0.454754	0.401528	-0.907160
C	0.277707	-0.749262	-1.625067
C	0.315313	1.086459	0.228125
C	-2.016897	-0.495129	0.806345
C	-2.823138	1.001765	-0.842200
C	-3.412849	-1.090665	0.932031
C	-4.215960	0.405763	-0.685615
C	0.732517	-1.985002	-0.840564
C	1.665908	1.651718	-0.195567
C	2.024271	-1.863671	-0.027100
C	2.540486	2.066942	0.984364
C	3.284417	-1.708886	-0.874933
C	4.020179	2.253960	0.641522
C	4.571228	-1.525422	-0.066421
C	4.681560	1.044817	-0.025396
C	4.625317	-0.256006	0.786252
C	-3.697773	-1.581188	2.336060
C	-5.305004	1.432558	-0.916099
H	-0.577490	1.160061	-1.689413
H	1.131238	-0.335642	-2.169396
H	-0.415452	-1.085498	-2.399509
H	0.469103	0.385510	1.053336
H	-0.305010	1.890698	0.638611
H	-1.903964	0.285703	1.579194
H	-1.284765	-1.271873	1.030697
H	-2.702342	1.326946	-1.878782
H	-2.744268	1.903767	-0.206577
H	-3.479377	-1.935832	0.227506
H	-4.310429	-0.401146	-1.430588
H	0.869891	-2.797391	-1.561628
H	-0.075222	-2.325416	-0.189741
H	1.522702	2.499629	-0.873614
H	2.192150	0.897858	-0.779940
H	2.132094	-2.765401	0.584482
H	1.945743	-1.039644	0.684058
H	2.446415	1.314349	1.773258
H	2.155785	2.990831	1.425449
H	3.170932	-0.875367	-1.574319
H	3.392320	-2.597231	-1.505175
H	4.560331	2.505572	1.559336
H	4.134226	3.119510	-0.018058
H	5.422884	-1.532419	-0.753853
H	4.705461	-2.395125	0.584264
H	5.725988	1.290032	-0.235408
H	4.229984	0.892572	-1.008594
H	3.768818	-0.251264	1.463710
H	5.499502	-0.306487	1.440578
H	-4.702189	-1.997639	2.406105
H	-2.991093	-2.361661	2.619335
H	-3.616650	-0.769898	3.060762
H	-5.230183	1.849710	-1.920809
H	-6.292113	0.982785	-0.813542
H	-5.230105	2.252824	-0.201089

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	1.409001
O1	C9	1.408570
N2	C3	1.465326
N2	C7	1.446442
N2	C6	1.448181
C3	H21	1.096520
C3	C5	1.533299
C3	C4	1.541495
C4	H23	1.092376
C4	C10	1.532759
C4	H22	1.093568
C5	H24	1.093597
C5	H25	1.095491
C5	C11	1.524185
C6	C8	1.522873
C6	H27	1.090726
C6	H26	1.104422
C7	H28	1.093086
C7	H29	1.106275
C7	C9	1.523053
C8	C19	1.514296
C8	H30	1.102311
C9	C20	1.514413
C9	H31	1.102276
C10	H32	1.094888
C10	C12	1.531363
C10	H33	1.091739
C11	H34	1.095084
C11	H35	1.089370
C11	C13	1.526281
C12	H37	1.091299
C12	H36	1.094886
C12	C14	1.526678
C13	H39	1.093673
C13	H38	1.094349
C13	C15	1.530362
C14	H40	1.093971
C14	H41	1.094534
C14	C16	1.530762
C15	H43	1.094180
C15	H42	1.094283
C15	C17	1.531088
C16	C18	1.530161
C16	H44	1.094500
C16	H45	1.094437
C17	C18	1.534300
C17	H47	1.092601
C17	H46	1.093190
C18	H48	1.092045
C18	H49	1.093110
C19	H52	1.090855
C19	H50	1.089582
C19	H51	1.090312
C20	H54	1.089586
C20	H53	1.090439
C20	H55	1.090727

Total SCF energy

	Value	Units
Total Energy	-837.05650578	Eh
Nuclear Repulsion	1742.69504465	Eh
Electronic Energy	-2579.75155043	Eh
One Electron Energy	-4595.34800710	Eh
Two Electron Energy	2015.59645667	Eh
Potential Energy	-1669.88797597	Eh
Kinetic Energy	832.83147018	Eh
Virial Ratio	2.00507310
Dispersion correction	-0.029614578	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.70942	-12.18881	0.52060
y	0.50646	-0.43727	0.06919
z	0.91323	-1.10011	-0.18688
μ [Debye]			1.41690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.05650578	Eh
Final Single Point Energy	-837.08612036
Nuclear Repulsion	1742.69504465	Eh
Dispersion correction	-0.029614578	Eh

Report data

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