meptyl-dinocap_CONF961_gas

Title:	meptyl-dinocap_CONF961_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421998
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_CONF961_gas
O	-0.368364	1.183949	1.184249
O	0.952536	3.498032	1.506428
O	2.348255	3.878562	-0.072402
O	5.415747	0.288460	-0.949857
O	4.714351	-1.732254	-0.850479
O	-0.867354	2.303872	-0.695941
N	1.696302	3.146240	0.624916
N	4.575054	-0.542160	-0.715826
C	-0.062153	-1.563864	0.772052
C	-0.864897	-1.740919	-0.527176
C	-2.120963	-2.589476	-0.371800
C	-2.941648	-2.645550	-1.655337
C	1.051610	-0.570916	0.527044
C	-4.233763	-3.449076	-1.538216
C	0.449482	-2.894490	1.318530
C	-4.030908	-4.940267	-1.292556
C	0.838670	0.798645	0.703966
C	2.291417	-0.989993	0.069170
C	1.856247	1.709014	0.408686
C	3.281001	-0.070055	-0.226480
C	3.078882	1.285170	-0.072735
C	-5.340876	-5.715071	-1.279208
C	-1.157730	2.002135	0.423365
C	-2.353180	2.389009	1.175035
C	-3.262935	3.191987	0.624940
C	-4.495267	3.667583	1.303004
H	-0.732479	-1.141758	1.524458
H	-0.212559	-2.185133	-1.287451
H	-1.145078	-0.757637	-0.917086
H	-2.739554	-2.179872	0.435145
H	-1.848318	-3.601918	-0.064219
H	-2.328004	-3.063688	-2.460548
H	-3.184611	-1.624242	-1.963839
H	-4.852962	-3.029439	-0.737611
H	-4.811065	-3.321402	-2.459071
H	1.123690	-2.748468	2.162739
H	-0.381265	-3.504643	1.669800
H	0.975396	-3.480278	0.562427
H	-3.373313	-5.346467	-2.067579
H	-3.512304	-5.099480	-0.343464
H	2.487073	-2.043352	-0.069838
H	3.852931	1.999213	-0.312455
H	-5.868888	-5.617049	-2.229142
H	-5.176179	-6.778145	-1.102911
H	-6.008032	-5.351779	-0.495723
H	-2.458537	2.022110	2.188432
H	-3.097590	3.539797	-0.390028
H	-4.596058	3.270372	2.311409
H	-4.498906	4.757861	1.361033
H	-5.381009	3.386796	0.729905

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	C17	1.355014
O1	C23	1.368017
O2	N7	1.205823
O3	N7	1.203159
O4	N8	1.204768
O5	N8	1.205761
O6	C23	1.195077
N7	C19	1.462175
N8	C20	1.461819
C9	C15	1.526753
C9	H27	1.092532
C9	C10	1.537446
C9	C13	1.512099
C10	H29	1.094246
C10	H28	1.095851
C10	C11	1.523776
C11	C12	1.524512
C11	H30	1.096171
C11	H31	1.092694
C12	H33	1.094200
C12	H32	1.095337
C12	C14	1.526084
C13	C18	1.386505
C13	C17	1.397262
C14	C16	1.524844
C14	H35	1.094327
C14	H34	1.095660
C15	H38	1.091524
C15	H36	1.090215
C15	H37	1.088953
C16	C22	1.522010
C16	H39	1.094573
C16	H40	1.093195
C17	C19	1.396934
C18	H41	1.080356
C18	C20	1.383102
C19	C21	1.380669
C20	C21	1.378813
C21	H42	1.080035
C22	H45	1.091296
C22	H44	1.090106
C22	H43	1.091228
C23	C24	1.464165
C24	H46	1.082907
C24	C25	1.332303
C25	H47	1.085574
C25	C26	1.484791
C26	H50	1.091706
C26	H49	1.091827
C26	H48	1.088493

Total SCF energy

	Value	Units
Total Energy	-1261.15849443	Eh
Nuclear Repulsion	2379.58371699	Eh
Electronic Energy	-3640.74221142	Eh
One Electron Energy	-6446.27402959	Eh
Two Electron Energy	2805.53181816	Eh
Potential Energy	-2517.19343898	Eh
Kinetic Energy	1256.03494456	Eh
Virial Ratio	2.00407915
Dispersion correction	-0.023407827	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.49778	51.91743	-2.58035
y	-39.11211	38.17465	-0.93746
z	-3.77447	4.67405	0.89958
μ [Debye]			7.34323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15849443	Eh
Final Single Point Energy	-1261.18190226
Nuclear Repulsion	2379.58371699	Eh
Dispersion correction	-0.023407827	Eh

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