dodemorph_cis_CONF5_gas

Title:	dodemorph_cis_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438124
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_gas
O	-4.665522	0.000372	0.215160
N	-1.906832	-0.129309	-0.270299
C	-0.483237	0.161310	-0.400637
C	0.344335	-1.025062	0.123761
C	-0.078877	1.522102	0.207799
C	-2.421284	-0.164628	1.080254
C	-2.772353	0.644017	-1.128700
C	-3.832547	-0.739048	1.078958
C	-4.176679	0.053929	-1.105387
C	1.577351	-1.350051	-0.720841
C	1.285704	2.071390	-0.225440
C	2.542420	-2.299163	-0.011711
C	2.472920	1.635109	0.632631
C	3.948048	-2.368841	-0.613540
C	3.816967	1.910252	-0.039511
C	4.684082	-1.027946	-0.685949
C	5.015616	1.193053	0.586645
C	4.885116	-0.330406	0.663743
C	-4.458276	-0.717679	2.458023
C	-5.151891	0.866120	-1.931055
H	-0.306025	0.227565	-1.482322
H	-0.301252	-1.906644	0.153069
H	0.653595	-0.838394	1.158056
H	-0.119314	1.466323	1.301044
H	-0.842763	2.250699	-0.077869
H	-2.445968	0.830816	1.557486
H	-1.783641	-0.801997	1.698349
H	-2.386698	0.603455	-2.151389
H	-2.832736	1.710916	-0.847137
H	-3.765240	-1.780162	0.723270
H	-4.111393	-0.966881	-1.515562
H	2.092734	-0.425799	-0.984889
H	1.258814	-1.784868	-1.673396
H	1.246937	3.164187	-0.230280
H	1.467410	1.788559	-1.268620
H	2.113716	-3.305264	0.005932
H	2.616435	-2.005753	1.039988
H	2.385931	0.572944	0.860237
H	2.429703	2.142305	1.601726
H	3.890571	-2.787550	-1.622781
H	4.540029	-3.079162	-0.028398
H	4.009747	2.987034	-0.041749
H	3.744391	1.633920	-1.095849
H	4.144223	-0.373567	-1.373304
H	5.657932	-1.186770	-1.156984
H	5.180621	1.577631	1.597617
H	5.912374	1.455438	0.017123
H	4.063671	-0.573839	1.340298
H	5.777174	-0.736372	1.148416
H	-5.464301	-1.135492	2.436269
H	-3.864940	-1.309794	3.155285
H	-4.522541	0.299909	2.845312
H	-4.829439	0.905420	-2.971926
H	-6.146948	0.422997	-1.905588
H	-5.226570	1.888820	-1.559401

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	1.409142
O1	C8	1.409516
N2	C3	1.458791
N2	C6	1.445649
N2	C7	1.443611
C3	C5	1.544492
C3	H21	1.098106
C3	C4	1.538619
C4	H23	1.095561
C4	H22	1.093082
C4	C10	1.529477
C5	H25	1.093609
C5	H24	1.095414
C5	C11	1.533458
C6	C8	1.523687
C6	H27	1.093101
C6	H26	1.104205
C7	H29	1.105078
C7	H28	1.093740
C7	C9	1.523443
C8	H30	1.102253
C8	C19	1.514534
C9	H31	1.102070
C9	C20	1.514074
C10	H32	1.090680
C10	H33	1.094483
C10	C12	1.528083
C11	H34	1.093495
C11	H35	1.096009
C11	C13	1.528433
C12	C14	1.530635
C12	H37	1.094367
C12	H36	1.093772
C13	H39	1.094651
C13	H38	1.089755
C13	C15	1.527724
C14	H41	1.094253
C14	H40	1.094161
C14	C16	1.531336
C15	H43	1.094293
C15	H42	1.093905
C15	C17	1.530753
C16	H44	1.091841
C16	H45	1.093381
C16	C18	1.532529
C17	H47	1.094247
C17	C18	1.530981
C17	H46	1.094162
C18	H48	1.091677
C18	H49	1.093382
C19	H50	1.089554
C19	H51	1.090331
C19	H52	1.090692
C20	H53	1.090382
C20	H55	1.090697
C20	H54	1.089562

Total SCF energy

	Value	Units
Total Energy	-837.05932825	Eh
Nuclear Repulsion	1719.71928114	Eh
Electronic Energy	-2556.77860938	Eh
One Electron Energy	-4549.39628410	Eh
Two Electron Energy	1992.61767472	Eh
Potential Energy	-1669.88019901	Eh
Kinetic Energy	832.82087077	Eh
Virial Ratio	2.00508928
Dispersion correction	-0.028621888	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.34132	-12.79611	0.54521
y	0.92530	-0.92473	0.00057
z	0.62022	-0.69868	-0.07845
μ [Debye]			1.40009

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.05932825	Eh
Final Single Point Energy	-837.08795013
Nuclear Repulsion	1719.71928114	Eh
Dispersion correction	-0.028621888	Eh

Report data

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