meptyl-dinocap_CONF902_gas

Title:	meptyl-dinocap_CONF902_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422006
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_CONF902_gas
O	-0.838705	1.129327	1.440966
O	1.056784	3.526664	-1.165665
O	0.178665	3.527401	0.787899
O	4.339266	0.081045	-1.864161
O	4.001599	-1.863847	-1.033862
O	-1.900305	1.590988	-0.481604
N	0.721660	2.987556	-0.143851
N	3.718843	-0.702420	-1.191381
C	-0.171429	-1.612791	1.741283
C	-0.808194	-2.657107	0.815342
C	-1.819102	-2.062780	-0.156429
C	-2.366357	-3.057821	-1.175102
C	0.643866	-0.626328	0.932859
C	-1.318114	-3.646609	-2.120830
C	0.676927	-2.269394	2.829690
C	-0.453095	-2.618922	-2.848268
C	0.271496	0.710342	0.786918
C	1.790235	-1.064303	0.283351
C	1.041510	1.567397	-0.006482
C	2.527178	-0.204233	-0.506982
C	2.162363	1.116592	-0.671894
C	-1.244978	-1.614005	-3.673818
C	-1.893332	1.609352	0.713348
C	-2.978737	2.103816	1.559838
C	-2.909378	2.243150	2.883300
C	-4.008653	2.783270	3.725200
H	-0.979939	-1.074373	2.238793
H	-1.298795	-3.416552	1.432364
H	-0.017060	-3.182702	0.270677
H	-1.373671	-1.217028	-0.687306
H	-2.653927	-1.645132	0.414989
H	-3.143264	-2.558882	-1.760093
H	-2.870785	-3.877247	-0.653583
H	-0.666006	-4.332586	-1.572065
H	-1.833061	-4.266010	-2.861519
H	0.056331	-2.920802	3.445517
H	1.476280	-2.885154	2.414701
H	1.134207	-1.527464	3.484154
H	0.176490	-2.082864	-2.130500
H	0.241933	-3.153635	-3.500579
H	2.101571	-2.095183	0.380206
H	2.736822	1.783878	-1.297417
H	-0.580764	-0.964753	-4.244118
H	-1.902497	-2.117613	-4.384980
H	-1.865395	-0.967656	-3.051667
H	-3.867521	2.394822	1.013654
H	-1.999920	1.964694	3.404023
H	-4.893043	3.034074	3.142456
H	-4.294321	2.062417	4.493671
H	-3.677849	3.681082	4.250845

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	1.368243
O1	C17	1.354944
O2	N7	1.202934
O3	N7	1.205999
O4	N8	1.204730
O5	N8	1.205685
O6	C23	1.195113
N7	C19	1.462199
N8	C20	1.461731
C9	C15	1.528223
C9	C13	1.513725
C9	H27	1.091375
C9	C10	1.534090
C10	C11	1.522990
C10	H28	1.094606
C10	H29	1.094899
C11	H30	1.093406
C11	H31	1.094478
C11	C12	1.525546
C12	H32	1.093041
C12	C14	1.529669
C12	H33	1.094481
C13	C17	1.395222
C13	C18	1.388468
C14	H34	1.094053
C14	H35	1.094280
C14	C16	1.527601
C15	H38	1.089903
C15	H37	1.091028
C15	H36	1.090282
C16	H40	1.092928
C16	H39	1.094955
C16	C22	1.522652
C17	C19	1.398910
C18	H41	1.081214
C18	C20	1.381098
C19	C21	1.379242
C20	C21	1.380168
C21	H42	1.080071
C22	H44	1.091652
C22	H45	1.090759
C22	H43	1.089931
C23	C24	1.462581
C24	C25	1.332583
C24	H46	1.083023
C25	C26	1.486247
C25	H47	1.084345
C26	H50	1.091696
C26	H48	1.088411
C26	H49	1.091688

Total SCF energy

	Value	Units
Total Energy	-1261.15554851	Eh
Nuclear Repulsion	2518.61767370	Eh
Electronic Energy	-3779.77322221	Eh
One Electron Energy	-6724.40776822	Eh
Two Electron Energy	2944.63454601	Eh
Potential Energy	-2517.18951807	Eh
Kinetic Energy	1256.03396956	Eh
Virial Ratio	2.00407758
Dispersion correction	-0.027771233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.69331	26.98215	-1.71116
y	-28.57030	27.70699	-0.86331
z	3.32359	-1.14923	2.17436
μ [Debye]			7.36736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15554851	Eh
Final Single Point Energy	-1261.18331974
Nuclear Repulsion	2518.6176737	Eh
Dispersion correction	-0.027771233	Eh

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