meptyl-dinocap_CONF192_gas

Title:	meptyl-dinocap_CONF192_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422159
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24N2O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
meptyl-dinocap_CONF192_gas
O	-0.663947	0.865221	1.583991
O	0.268159	3.324479	0.978358
O	0.982240	3.431797	-1.038357
O	4.335385	0.124468	-2.059338
O	4.095079	-1.866417	-1.308238
O	-1.881846	1.493199	-0.195333
N	0.740120	2.839584	-0.019750
N	3.770596	-0.708556	-1.397135
C	0.048455	-1.843414	1.696150
C	-0.048069	-3.224234	1.035582
C	-0.563208	-3.237138	-0.401457
C	-1.885694	-2.508893	-0.603394
C	0.794046	-0.829728	0.858732
C	-2.445153	-2.636427	-2.018465
C	0.693794	-1.946807	3.079654
C	-1.511332	-2.153113	-3.127965
C	0.394227	0.507827	0.815862
C	1.923869	-1.200987	0.144171
C	1.093639	1.421804	0.023226
C	2.597259	-0.281304	-0.637454
C	2.185806	1.032585	-0.724795
C	-1.021578	-0.721511	-2.952696
C	-1.774456	1.400558	0.991604
C	-2.752173	1.786186	2.010707
C	-3.921562	2.315469	1.653477
C	-4.978282	2.754906	2.599265
H	-0.971373	-1.482773	1.837985
H	-0.712176	-3.827103	1.662422
H	0.922403	-3.729919	1.078748
H	-0.672523	-4.279618	-0.716023
H	0.191301	-2.810559	-1.067799
H	-1.771608	-1.447576	-0.365662
H	-2.625303	-2.894699	0.106228
H	-2.711175	-3.680961	-2.208816
H	-3.380598	-2.071587	-2.071916
H	0.700443	-0.984911	3.591941
H	0.147198	-2.654401	3.704550
H	1.725580	-2.295172	3.007784
H	-0.652740	-2.825047	-3.214164
H	-2.041359	-2.237996	-4.080211
H	2.271812	-2.223734	0.181673
H	2.706575	1.743785	-1.348963
H	-0.370666	-0.610381	-2.083544
H	-0.452406	-0.394370	-3.822952
H	-1.850642	-0.025825	-2.818779
H	-2.488737	1.640117	3.050897
H	-4.126515	2.446518	0.595545
H	-4.703718	2.586271	3.638919
H	-5.187438	3.818179	2.466529
H	-5.914123	2.229667	2.398740

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	C23	1.367749
O1	C17	1.355539
O2	N7	1.205857
O3	N7	1.202871
O4	N8	1.204752
O5	N8	1.205750
O6	C23	1.195380
N7	C19	1.461822
N8	C20	1.461636
C9	C15	1.530110
C9	C13	1.511534
C9	C10	1.533731
C9	H27	1.090976
C10	C11	1.526635
C10	H29	1.095170
C10	H28	1.094266
C11	H31	1.093282
C11	H30	1.094379
C11	C12	1.523184
C12	H32	1.093584
C12	H33	1.095185
C12	C14	1.526986
C13	C18	1.387419
C13	C17	1.396691
C14	H35	1.094056
C14	H34	1.094556
C14	C16	1.528596
C15	H36	1.089828
C15	H38	1.091378
C15	H37	1.090849
C16	C22	1.523175
C16	H40	1.093118
C16	H39	1.093666
C17	C19	1.397427
C18	H41	1.080964
C18	C20	1.382103
C19	C21	1.379803
C20	C21	1.379575
C21	H42	1.080089
C22	H45	1.090532
C22	H44	1.090103
C22	H43	1.091541
C23	C24	1.463971
C24	H46	1.082927
C24	C25	1.332375
C25	H47	1.085541
C25	C26	1.484681
C26	H48	1.088441
C26	H49	1.091748
C26	H50	1.091735

Total SCF energy

	Value	Units
Total Energy	-1261.15661883	Eh
Nuclear Repulsion	2533.89409008	Eh
Electronic Energy	-3795.05070890	Eh
One Electron Energy	-6755.10034191	Eh
Two Electron Energy	2960.04963301	Eh
Potential Energy	-2517.19075666	Eh
Kinetic Energy	1256.03413784	Eh
Virial Ratio	2.00407830
Dispersion correction	-0.028609557	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.54031	28.55999	-1.98032
y	-24.84869	23.96614	-0.88255
z	2.99181	-1.19868	1.79314
μ [Debye]			7.15139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15661883	Eh
Final Single Point Energy	-1261.18522838
Nuclear Repulsion	2533.89409008	Eh
Dispersion correction	-0.028609557	Eh

Report data

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