meptyl-dinocap_CONF912_gas

Title:	meptyl-dinocap_CONF912_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422005
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_CONF912_gas
O	-0.300207	1.118738	1.461474
O	0.912415	3.511066	1.350316
O	1.983786	3.813454	-0.479002
O	5.054726	0.299828	-1.615660
O	4.505303	-1.733234	-1.228583
O	-1.193511	2.044789	-0.377955
N	1.508343	3.116863	0.379161
N	4.320810	-0.543300	-1.166301
C	0.093716	-1.630574	1.231854
C	-0.975256	-1.906399	0.161063
C	-2.149997	-2.734277	0.670945
C	-3.311116	-2.819834	-0.315385
C	1.083861	-0.620071	0.697634
C	-2.988846	-3.563051	-1.606357
C	0.765261	-2.915455	1.709661
C	-4.198261	-3.711148	-2.521489
C	0.823522	0.749463	0.800041
C	2.244892	-1.021850	0.055743
C	1.713790	1.674783	0.251355
C	3.107770	-0.087875	-0.489337
C	2.854592	1.264955	-0.410327
C	-3.883617	-4.464459	-3.805486
C	-1.268026	1.816252	0.792746
C	-2.350780	2.178708	1.709474
C	-3.417643	2.840073	1.262986
C	-4.563127	3.268340	2.105159
H	-0.406220	-1.186123	2.096347
H	-0.494871	-2.402912	-0.688137
H	-1.357952	-0.958802	-0.230110
H	-2.512886	-2.292287	1.604810
H	-1.820856	-3.746849	0.922632
H	-3.659085	-1.808860	-0.553445
H	-4.151789	-3.317672	0.177537
H	-2.192020	-3.047624	-2.151649
H	-2.594664	-4.556433	-1.363608
H	0.056878	-3.532104	2.260435
H	1.136730	-3.521703	0.881260
H	1.601137	-2.707453	2.378094
H	-4.999157	-4.225516	-1.981622
H	-4.589798	-2.719034	-2.765523
H	2.477904	-2.073160	-0.029867
H	3.528861	1.989015	-0.843290
H	-3.524459	-5.473181	-3.595262
H	-4.763594	-4.555616	-4.442385
H	-3.110779	-3.956063	-4.384052
H	-2.248370	1.905213	2.752250
H	-3.462389	3.095900	0.208968
H	-4.675714	4.353617	2.068236
H	-5.496562	2.848723	1.725162
H	-4.449212	2.970648	3.145924

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	1.367624
O1	C17	1.355221
O2	N7	1.205682
O3	N7	1.203216
O4	N8	1.204749
O5	N8	1.205761
O6	C23	1.195124
N7	C19	1.462237
N8	C20	1.461902
C9	C15	1.526496
C9	H27	1.093079
C9	C10	1.537977
C9	C13	1.512248
C10	H28	1.094731
C10	C11	1.524919
C10	H29	1.094264
C11	H30	1.095056
C11	H31	1.094067
C11	C12	1.525898
C12	C14	1.524086
C12	H33	1.094324
C12	H32	1.095365
C13	C18	1.386161
C13	C17	1.397815
C14	H35	1.095954
C14	H34	1.094504
C14	C16	1.523839
C15	H37	1.091684
C15	H38	1.090301
C15	H36	1.088767
C16	H39	1.094288
C16	C22	1.521554
C16	H40	1.094141
C17	C19	1.396370
C18	H41	1.080221
C18	C20	1.383467
C19	C21	1.381018
C20	C21	1.378583
C21	H42	1.079981
C22	H43	1.091196
C22	H44	1.090096
C22	H45	1.091093
C23	C24	1.464282
C24	H46	1.082898
C24	C25	1.332273
C25	H47	1.085543
C25	C26	1.484857
C26	H50	1.088480
C26	H48	1.091726
C26	H49	1.091685

Total SCF energy

	Value	Units
Total Energy	-1261.15868324	Eh
Nuclear Repulsion	2398.61388122	Eh
Electronic Energy	-3659.77256446	Eh
One Electron Energy	-6484.35790928	Eh
Two Electron Energy	2824.58534481	Eh
Potential Energy	-2517.19207143	Eh
Kinetic Energy	1256.03338818	Eh
Virial Ratio	2.00408054
Dispersion correction	-0.023644748	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.79594	46.43316	-2.36278
y	-36.44890	35.45861	-0.99029
z	-2.62291	4.03557	1.41266
μ [Debye]			7.43623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15868324	Eh
Final Single Point Energy	-1261.18232799
Nuclear Repulsion	2398.61388122	Eh
Dispersion correction	-0.023644748	Eh

Report data

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