iprovalicarb_CONF246_gas

Title:	iprovalicarb_CONF246_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399112
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H28N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
iprovalicarb_CONF246_gas
O	0.513984	-0.557955	-1.656923
O	2.698948	3.431658	-0.962165
O	2.415564	2.848722	1.203100
N	0.667940	-1.738556	0.266974
N	1.491184	1.645718	-0.483097
C	0.856045	0.677009	0.367498
C	-0.489135	1.196497	0.935241
C	0.667127	-0.594913	-0.450735
C	0.209886	-3.013046	-0.267577
C	-1.523100	1.468115	-0.150331
C	-1.063659	0.289847	2.019587
C	-1.285003	-3.146269	-0.057706
C	1.034788	-4.145539	0.324718
C	2.219144	2.663446	0.024004
C	-2.158877	-2.635721	-1.012070
C	-1.827131	-3.682121	1.105411
C	-4.074782	-3.189864	0.357072
C	-3.529504	-2.657179	-0.806049
C	-3.197860	-3.701638	1.308486
C	3.523124	4.547647	-0.600836
C	-5.559030	-3.237853	0.572813
C	2.671071	5.727298	-0.168390
C	4.363888	4.864618	-1.821953
H	1.517458	0.476349	1.216899
H	-0.230558	2.146751	1.411171
H	0.401665	-2.978313	-1.340389
H	-2.383441	1.986953	0.274145
H	-1.890162	0.546041	-0.603522
H	-1.123429	2.097864	-0.944763
H	-1.888962	0.790693	2.526323
H	-1.460500	-0.643900	1.617600
H	-0.321564	0.051965	2.786242
H	0.715521	-1.661045	1.270311
H	1.390313	1.532966	-1.479747
H	0.689218	-5.107727	-0.050907
H	2.083170	-4.027974	0.053698
H	0.978788	-4.177902	1.414443
H	-1.760008	-2.202051	-1.920835
H	-1.182903	-4.093463	1.873063
H	-4.185815	-2.250533	-1.566365
H	-3.592062	-4.123289	2.225813
H	4.176810	4.255030	0.224888
H	-6.082681	-2.542769	-0.082227
H	-5.953966	-4.235398	0.370786
H	-5.823676	-2.988099	1.600399
H	2.087229	5.494466	0.720217
H	3.309806	6.578568	0.069504
H	1.991988	6.032039	-0.966134
H	5.045904	5.684824	-1.599162
H	3.742266	5.166241	-2.666107
H	4.961813	4.006406	-2.127235

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	C8	1.216433
O2	C14	1.338989
O2	C20	1.433616
O3	C14	1.209618
N4	H33	1.007451
N4	C8	1.350195
N4	C9	1.455982
N5	C14	1.350129
N5	H34	1.008067
N5	C6	1.437119
C6	H24	1.095086
C6	C8	1.524133
C6	C7	1.549745
C7	C11	1.525745
C7	H25	1.093780
C7	C10	1.523590
C9	H26	1.090372
C9	C12	1.515417
C9	C13	1.521124
C10	H29	1.089699
C10	H28	1.091026
C10	H27	1.090669
C11	H32	1.093185
C11	H30	1.090300
C11	H31	1.091311
C12	C15	1.391088
C12	C16	1.390641
C13	H37	1.091643
C13	H35	1.089182
C13	H36	1.089210
C15	C18	1.386190
C15	H38	1.083060
C16	C19	1.385828
C16	H39	1.083292
C17	C21	1.500613
C17	C18	1.390659
C17	C19	1.391436
C18	H40	1.083598
C19	H41	1.083824
C20	C22	1.518084
C20	H42	1.093046
C20	C23	1.516074
C21	H43	1.089233
C21	H45	1.090114
C21	H44	1.091735
C22	H47	1.090521
C22	H46	1.088441
C22	H48	1.091062
C23	H49	1.089734
C23	H51	1.089605
C23	H50	1.090865

Total SCF energy

	Value	Units
Total Energy	-1038.13738417	Eh
Nuclear Repulsion	1998.27330402	Eh
Electronic Energy	-3036.41068819	Eh
One Electron Energy	-5381.51510377	Eh
Two Electron Energy	2345.10441558	Eh
Potential Energy	-2071.60069944	Eh
Kinetic Energy	1033.46331526	Eh
Virial Ratio	2.00452272
Dispersion correction	-0.025841515	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.84111	4.32436	-0.51675
y	6.09931	-6.79312	-0.69381
z	4.11579	-3.66974	0.44604
μ [Debye]			2.47399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13738417	Eh
Final Single Point Energy	-1038.16322569
Nuclear Repulsion	1998.27330402	Eh
Dispersion correction	-0.025841515	Eh

Report data

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