meptyl-dinocap_CONF2333_gas

Title:	meptyl-dinocap_CONF2333_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422137
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_CONF2333_gas
O	-1.093981	1.321576	1.094812
O	0.131879	3.614181	0.572755
O	0.927503	3.526744	-1.414051
O	3.559294	-2.030523	-1.292170
O	4.109308	-0.087780	-2.006091
O	-0.076271	1.507940	3.086320
N	0.617020	3.028336	-0.361564
N	3.396700	-0.840134	-1.391791
C	-0.604238	-1.507993	1.457148
C	-1.101553	-2.657828	0.574193
C	-1.891695	-2.198848	-0.644565
C	-2.375742	-3.340630	-1.534658
C	0.292943	-0.573849	0.676870
C	-1.268408	-4.226490	-2.107238
C	0.119057	-2.029489	2.699022
C	-0.157108	-3.481726	-2.843914
C	0.030652	0.788924	0.551955
C	1.419247	-1.081063	0.042555
C	0.873920	1.597564	-0.212141
C	2.234503	-0.263631	-0.716696
C	1.970542	1.082080	-0.871804
C	-0.643312	-2.656850	-4.027564
C	-1.018563	1.751230	2.394346
C	-2.214305	2.482926	2.813302
C	-3.202205	2.857602	2.001681
C	-4.393615	3.631934	2.437835
H	-1.484514	-0.953765	1.788750
H	-1.728251	-3.311509	1.188968
H	-0.251355	-3.274894	0.266465
H	-1.287353	-1.506567	-1.238954
H	-2.756421	-1.618223	-0.308649
H	-2.964203	-2.917062	-2.352923
H	-3.070487	-3.970725	-0.970744
H	-0.823395	-4.825476	-1.307720
H	-1.724957	-4.949123	-2.790448
H	-0.549417	-2.657837	3.288602
H	0.986485	-2.636356	2.432547
H	0.461562	-1.212228	3.331417
H	0.386549	-2.833529	-2.148968
H	0.577820	-4.211687	-3.191581
H	1.658749	-2.131350	0.134667
H	2.600930	1.713744	-1.480261
H	-1.309043	-1.849253	-3.719356
H	0.192034	-2.200938	-4.559021
H	-1.189160	-3.274985	-4.742679
H	-2.228409	2.742622	3.864767
H	-3.155254	2.605186	0.948251
H	-5.312169	3.092124	2.199841
H	-4.384086	3.841136	3.506017
H	-4.445196	4.581930	1.902347

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	1.370795
O1	C17	1.357649
O2	N7	1.204794
O3	N7	1.205213
O4	N8	1.205565
O5	N8	1.204662
O6	C23	1.194124
N7	C19	1.461312
N8	C20	1.462467
C9	C15	1.528844
C9	C13	1.512082
C9	H27	1.091794
C9	C10	1.532662
C10	H28	1.094531
C10	C11	1.523272
C10	H29	1.094671
C11	H31	1.094402
C11	C12	1.526510
C11	H30	1.094432
C12	H33	1.094390
C12	C14	1.529308
C12	H32	1.093277
C13	C17	1.393395
C13	C18	1.388590
C14	H35	1.094263
C14	H34	1.093641
C14	C16	1.527204
C15	H38	1.088645
C15	H37	1.091663
C15	H36	1.090543
C16	H40	1.092627
C16	H39	1.094839
C16	C22	1.522446
C17	C19	1.396009
C18	H41	1.081179
C18	C20	1.381774
C19	C21	1.379659
C20	C21	1.380099
C21	H42	1.080096
C22	H45	1.091527
C22	H43	1.091056
C22	H44	1.090002
C23	C24	1.463114
C24	H46	1.083153
C24	C25	1.332313
C25	H47	1.084266
C25	C26	1.486364
C26	H48	1.091686
C26	H49	1.088517
C26	H50	1.091742

Total SCF energy

	Value	Units
Total Energy	-1261.15624786	Eh
Nuclear Repulsion	2487.00116118	Eh
Electronic Energy	-3748.15740904	Eh
One Electron Energy	-6661.03675779	Eh
Two Electron Energy	2912.87934874	Eh
Potential Energy	-2517.19653398	Eh
Kinetic Energy	1256.04028612	Eh
Virial Ratio	2.00407309
Dispersion correction	-0.027107671	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.81096	27.44792	-2.36303
y	-30.05455	29.43953	-0.61502
z	-3.99785	4.67156	0.67370
μ [Debye]			6.43836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15624786	Eh
Final Single Point Energy	-1261.18335553
Nuclear Repulsion	2487.00116118	Eh
Dispersion correction	-0.027107671	Eh

Report data

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