dodemorph_trans_CONF84_gas

Title:	dodemorph_trans_CONF84_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438043
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_CONF84_gas
O	4.405522	-0.063557	-0.293202
N	1.636915	-0.008267	0.355572
C	0.395358	0.023639	1.129243
C	-0.415360	-1.265697	0.918740
C	-0.464052	1.242526	0.758629
C	2.490609	1.152286	0.533698
C	2.451790	-1.183256	0.607623
C	3.650371	1.115680	-0.454593
C	3.635538	-1.241530	-0.349658
C	-0.681042	-1.640753	-0.542246
C	-1.635259	1.505384	1.703215
C	-1.949570	-2.473408	-0.741607
C	-2.572015	2.612236	1.213124
C	-3.255589	-1.724938	-0.471647
C	-3.363746	2.254488	-0.046114
C	-3.548634	-0.603338	-1.466205
C	-4.424222	1.168606	0.173438
C	-4.707426	0.309249	-1.059799
C	3.177556	1.321978	-1.889715
C	4.555717	-2.400951	-0.026170
H	0.623217	0.092235	2.211359
H	-1.360001	-1.140607	1.449834
H	0.063096	-2.105140	1.429739
H	-0.814127	1.119097	-0.268905
H	0.136515	2.153107	0.750445
H	2.886153	1.209372	1.564039
H	1.939008	2.073473	0.355391
H	1.870644	-2.091921	0.453744
H	2.820849	-1.207734	1.650713
H	4.335517	1.928661	-0.195585
H	3.229987	-1.384275	-1.362968
H	0.170531	-2.200412	-0.937038
H	-0.731567	-0.744551	-1.163144
H	-1.239816	1.780245	2.685547
H	-2.217234	0.596067	1.869452
H	-1.904894	-3.356286	-0.095850
H	-1.965004	-2.855780	-1.766970
H	-1.988281	3.519234	1.027712
H	-3.272247	2.866398	2.014767
H	-3.240293	-1.329688	0.547920
H	-4.085765	-2.437439	-0.489426
H	-2.666942	1.951229	-0.831504
H	-3.849711	3.154331	-0.432110
H	-3.765888	-1.047490	-2.442143
H	-2.652137	0.003291	-1.619180
H	-5.352913	1.640420	0.504728
H	-4.129629	0.515942	0.999079
H	-4.960223	0.961659	-1.901342
H	-5.597126	-0.301036	-0.876422
H	2.781704	2.331737	-2.010572
H	4.004797	1.203885	-2.590002
H	2.383903	0.627946	-2.163519
H	5.389260	-2.442141	-0.726707
H	4.964543	-2.309178	0.980867
H	4.018393	-3.347703	-0.090469

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	1.408433
O1	C8	1.409574
N2	C6	1.451691
N2	C3	1.463232
N2	C7	1.451947
C3	H21	1.107971
C3	C5	1.536758
C3	C4	1.537518
C4	C10	1.531579
C4	H23	1.093025
C4	H22	1.090896
C5	H25	1.090828
C5	C11	1.527437
C5	H24	1.092526
C6	H27	1.088413
C6	H26	1.105132
C6	C8	1.524174
C7	H29	1.106725
C7	H28	1.089533
C7	C9	1.523497
C8	H30	1.094280
C8	C19	1.525021
C9	C20	1.515134
C9	H31	1.100747
C10	H32	1.092820
C10	C12	1.530432
C10	H33	1.091442
C11	H34	1.094029
C11	C13	1.530628
C11	H35	1.092331
C12	H36	1.094747
C12	C14	1.529304
C12	H37	1.094448
C13	H38	1.094426
C13	H39	1.094328
C13	C15	1.529870
C14	H40	1.093606
C14	H41	1.094151
C14	C16	1.527419
C15	H42	1.092858
C15	C17	1.533608
C15	H43	1.093102
C16	H45	1.093209
C16	C18	1.529961
C16	H44	1.094041
C17	H47	1.092904
C17	H46	1.093082
C17	C18	1.529566
C18	H49	1.094368
C18	H48	1.094413
C19	H50	1.091292
C19	H52	1.089281
C19	H51	1.090264
C20	H54	1.090727
C20	H55	1.090500
C20	H53	1.089607

Total SCF energy

	Value	Units
Total Energy	-837.05765329	Eh
Nuclear Repulsion	1763.65234693	Eh
Electronic Energy	-2600.71000022	Eh
One Electron Energy	-4637.20704510	Eh
Two Electron Energy	2036.49704488	Eh
Potential Energy	-1669.87268129	Eh
Kinetic Energy	832.81502799	Eh
Virial Ratio	2.00509432
Dispersion correction	-0.030159738	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.12359	12.54199	-0.58159
y	-0.58040	0.61857	0.03817
z	-1.22704	1.34381	0.11677
μ [Debye]			1.51092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.05765329	Eh
Final Single Point Energy	-837.08781303
Nuclear Repulsion	1763.65234693	Eh
Dispersion correction	-0.030159738	Eh

Report data

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