iprovalicarb_CONF353_water

Title:	iprovalicarb_CONF353_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398939
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_CONF353_water
O	1.933386	-2.129224	-1.403525
O	0.486768	2.811937	0.392003
O	0.248337	1.615852	-1.509389
N	0.840594	-1.235989	0.366764
N	1.952530	1.219965	-0.069140
C	2.495697	0.112595	-0.815876
C	3.987543	-0.104842	-0.505330
C	1.715536	-1.191559	-0.638293
C	-0.050586	-2.348977	0.651609
C	4.803505	1.130415	-0.866808
C	4.252423	-0.539524	0.931899
C	-1.478306	-1.984715	0.306596
C	0.091197	-2.774035	2.107111
C	0.841435	1.867516	-0.475046
C	-2.112976	-0.910846	0.928047
C	-2.195045	-2.718038	-0.630304
C	-4.146712	-1.318082	-0.322331
C	-3.423129	-0.584205	0.617408
C	-3.510116	-2.390832	-0.938659
C	-0.685671	3.611615	0.108660
C	-5.553774	-0.938933	-0.675529
C	-0.539063	4.871974	0.932185
C	-1.947336	2.845293	0.450600
H	2.424755	0.345885	-1.881686
H	4.305074	-0.916303	-1.164584
H	0.256261	-3.179394	0.016524
H	5.869261	0.916763	-0.777559
H	4.586218	1.973698	-0.209404
H	4.614821	1.448212	-1.893657
H	3.739654	-1.467668	1.187452
H	5.319505	-0.713738	1.074674
H	3.955845	0.218678	1.660224
H	0.741055	-0.416169	0.947777
H	2.383971	1.488817	0.803534
H	1.111936	-3.093271	2.318669
H	-0.158547	-1.958756	2.788065
H	-0.575266	-3.608118	2.324536
H	-1.584639	-0.315710	1.665085
H	-1.724950	-3.558426	-1.127697
H	-3.892524	0.256527	1.115555
H	-4.046325	-2.981787	-1.671974
H	-0.684722	3.873564	-0.951763
H	-6.094386	-0.553915	0.188973
H	-5.569316	-0.156256	-1.437216
H	-6.111252	-1.786813	-1.072061
H	0.379243	5.407084	0.688912
H	-1.375419	5.538657	0.724271
H	-0.542466	4.655185	2.001585
H	-2.815938	3.479227	0.270063
H	-1.958363	2.555853	1.502816
H	-2.064088	1.950157	-0.158309

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	1.229737
O2	C14	1.330223
O2	C20	1.447198
O3	C14	1.218592
N4	C9	1.453988
N4	C8	1.333281
N4	H33	1.009747
N5	C6	1.441844
N5	H34	1.009942
N5	C14	1.348560
C6	H24	1.093347
C6	C7	1.539260
C6	C8	1.530034
C7	C11	1.524709
C7	H25	1.092662
C7	C10	1.523916
C9	H26	1.089532
C9	C13	1.522913
C9	C12	1.513309
C10	H28	1.091109
C10	H29	1.091337
C10	H27	1.090618
C11	H31	1.090596
C11	H30	1.090729
C11	H32	1.092376
C12	C15	1.393629
C12	C16	1.388978
C13	H35	1.090219
C13	H36	1.091215
C13	H37	1.089560
C15	C18	1.385529
C15	H38	1.084690
C16	C19	1.389805
C16	H39	1.083809
C17	C18	1.394725
C17	C19	1.391369
C17	C21	1.499442
C18	H40	1.084118
C19	H41	1.083743
C20	C23	1.515246
C20	H42	1.092298
C20	C22	1.512677
C21	H43	1.089892
C21	H45	1.089459
C21	H44	1.092242
C22	H47	1.089581
C22	H48	1.091158
C22	H46	1.090326
C23	H51	1.088885
C23	H49	1.090383
C23	H50	1.091355

Solvation input


CPCM Dielectric	-0.05389785Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1038.15694345	Eh
Nuclear Repulsion	2061.37631051	Eh
Electronic Energy	-3099.53325396	Eh
One Electron Energy	-5508.16330824	Eh
Two Electron Energy	2408.63005428	Eh
Potential Energy	-2071.55264523	Eh
Kinetic Energy	1033.39570178	Eh
Virial Ratio	2.00460738
Dispersion correction	-0.026512981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.10851	-1.33506	-0.22656
y	8.39388	-6.67523	1.71866
z	9.42561	-6.55026	2.87535
μ [Debye]			8.53406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.15694345	Eh
Final Single Point Energy	-1038.18345644
CPCM Dielectric	-0.05389785	Eh
Nuclear Repulsion	2061.37631051	Eh
Dispersion correction	-0.026512981	Eh

Report data

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