dodemorph_cis_CONF46_gas

Title:	dodemorph_cis_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438126
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_CONF46_gas
O	-4.149407	-0.366514	0.723955
N	-1.776835	0.373820	-0.589144
C	-0.478584	0.392061	-1.250623
C	0.339972	-0.920235	-1.175850
C	0.314974	1.630864	-0.822253
C	-2.786083	-0.405981	-1.266327
C	-1.786992	0.081151	0.826115
C	-4.157101	-0.122993	-0.663972
C	-3.163959	0.376945	1.404780
C	1.165144	-1.181814	0.086633
C	1.562168	1.891901	-1.670615
C	2.248174	-2.237672	-0.131845
C	2.630936	2.746218	-0.985186
C	3.220827	-2.421671	1.039588
C	3.246852	2.112409	0.263208
C	4.454425	-1.511822	1.081144
C	3.959090	0.782873	0.020391
C	4.197018	-0.017375	1.302163
C	-5.238417	-0.985839	-1.280446
C	-3.248714	0.022088	2.874477
H	-0.713160	0.530959	-2.313262
H	1.021739	-0.928774	-2.032063
H	-0.332226	-1.765989	-1.353896
H	0.590654	1.548291	0.231385
H	-0.356308	2.490740	-0.881872
H	-2.595984	-1.494343	-1.219408
H	-2.802852	-0.128067	-2.324049
H	-1.045903	0.696603	1.340727
H	-1.542830	-0.973394	1.044798
H	-4.385181	0.939401	-0.849237
H	-3.356768	1.454225	1.273933
H	0.522168	-1.507975	0.907689
H	1.625570	-0.255857	0.430650
H	1.260701	2.380721	-2.601240
H	2.015237	0.948140	-1.981427
H	2.815139	-2.004147	-1.040110
H	1.756258	-3.192994	-0.338366
H	2.201056	3.715239	-0.713772
H	3.422935	2.961977	-1.708798
H	3.585919	-3.451988	1.024269
H	2.672606	-2.321558	1.982971
H	2.464774	1.964094	1.014769
H	3.944058	2.822575	0.717072
H	5.036387	-1.651079	0.163422
H	5.092812	-1.879685	1.888714
H	4.915432	0.960358	-0.481754
H	3.381857	0.176525	-0.678497
H	3.338529	0.097870	1.972864
H	5.041251	0.423371	1.839487
H	-6.210936	-0.765843	-0.840981
H	-5.307119	-0.804478	-2.353496
H	-5.030087	-2.045637	-1.127859
H	-3.033404	-1.034971	3.037057
H	-2.531224	0.607273	3.450537
H	-4.243212	0.229029	3.268760

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	1.409150
O1	C9	1.409738
N2	C7	1.445239
N2	C3	1.457169
N2	C6	1.444039
C3	C5	1.532275
C3	H21	1.097051
C3	C4	1.548466
C4	H23	1.094920
C4	C10	1.530750
C4	H22	1.094523
C5	H24	1.092232
C5	H25	1.092502
C5	C11	1.530801
C6	C8	1.524009
C6	H26	1.105835
C6	H27	1.093752
C7	C9	1.522625
C7	H28	1.092163
C7	H29	1.104311
C8	H30	1.102282
C8	C19	1.514526
C9	H31	1.102193
C9	C20	1.514304
C10	H33	1.089833
C10	C12	1.528242
C10	H32	1.092672
C11	H34	1.093568
C11	H35	1.092044
C11	C13	1.530338
C12	H36	1.095869
C12	H37	1.094199
C12	C14	1.533677
C13	H38	1.094287
C13	H39	1.094271
C13	C15	1.529560
C14	H41	1.095692
C14	H40	1.093197
C14	C16	1.533400
C15	C17	1.527714
C15	H43	1.093812
C15	H42	1.094754
C16	C18	1.532475
C16	H45	1.093174
C16	H44	1.095576
C17	H47	1.090550
C17	H46	1.094642
C17	C18	1.529688
C18	H48	1.095502
C18	H49	1.093482
C19	H51	1.090435
C19	H50	1.089643
C19	H52	1.090805
C20	H55	1.089638
C20	H54	1.090449
C20	H53	1.090947

Total SCF energy

	Value	Units
Total Energy	-837.05731793	Eh
Nuclear Repulsion	1748.40805807	Eh
Electronic Energy	-2585.46537600	Eh
One Electron Energy	-4606.76117339	Eh
Two Electron Energy	2021.29579739	Eh
Potential Energy	-1669.87956995	Eh
Kinetic Energy	832.82225202	Eh
Virial Ratio	2.00508520
Dispersion correction	-0.029432492	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.34389	-11.85051	0.49338
y	-1.28745	1.39291	0.10547
z	0.72206	-0.95530	-0.23324
μ [Debye]			1.41281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.05731793	Eh
Final Single Point Energy	-837.08675042
Nuclear Repulsion	1748.40805807	Eh
Dispersion correction	-0.029432492	Eh

Report data

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