iprovalicarb_CONF408_water

Title:	iprovalicarb_CONF408_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398927
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_CONF408_water
O	2.057171	-2.126148	-1.401041
O	0.289445	2.642600	0.367574
O	0.175444	1.363054	-1.492770
N	0.950864	-1.322626	0.406179
N	1.911592	1.198363	-0.045521
C	2.549849	0.114616	-0.749209
C	4.028812	-0.028222	-0.349632
C	1.816418	-1.220697	-0.604878
C	0.011267	-2.416966	0.604999
C	4.802055	1.245849	-0.667846
C	4.229424	-0.446963	1.102430
C	-1.383419	-1.912917	0.280368
C	0.167895	-2.997992	1.999710
C	0.738909	1.710569	-0.469036
C	-1.692572	-1.595839	-1.043640
C	-2.358201	-1.702058	1.245534
C	-3.915628	-0.874842	-0.416808
C	-2.933295	-1.089496	-1.385992
C	-3.605826	-1.191232	0.899543
C	-1.017643	3.213935	0.133431
C	-5.255758	-0.320221	-0.796580
C	-1.039514	4.526422	0.884932
C	-2.093421	2.255327	0.604474
H	2.530826	0.335575	-1.819997
H	4.423617	-0.824169	-0.985879
H	0.269149	-3.190887	-0.118631
H	4.507121	2.075693	-0.024049
H	4.654383	1.556613	-1.702936
H	5.869593	1.085105	-0.519097
H	3.765192	-1.407613	1.326062
H	5.294357	-0.548853	1.312826
H	3.835422	0.287820	1.808138
H	0.817513	-0.515884	0.999481
H	2.299087	1.522115	0.829048
H	-0.542309	-3.807590	2.164938
H	1.171301	-3.403688	2.123689
H	0.013052	-2.246210	2.774819
H	-0.951630	-1.752533	-1.819572
H	-2.162249	-1.932569	2.284782
H	-3.143701	-0.851827	-2.422498
H	-4.345887	-1.033635	1.675221
H	-1.133157	3.409794	-0.934730
H	-5.829250	-1.038209	-1.385892
H	-5.847896	-0.067512	0.082077
H	-5.155249	0.580519	-1.403546
H	-0.250220	5.197444	0.544130
H	-1.993560	5.025242	0.715199
H	-0.928188	4.375073	1.959993
H	-3.075968	2.699527	0.442681
H	-1.993291	2.043666	1.670076
H	-2.068843	1.311610	0.060540

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	1.229504
O2	C14	1.330645
O2	C20	1.445588
O3	C14	1.219135
N4	C9	1.456005
N4	C8	1.334844
N4	H33	1.010259
N5	C14	1.347926
N5	H34	1.009871
N5	C6	1.441200
C6	C7	1.538634
C6	H24	1.093513
C6	C8	1.530298
C7	C10	1.523949
C7	C11	1.524491
C7	H25	1.092800
C9	H26	1.090457
C9	C13	1.518994
C9	C12	1.518091
C10	H28	1.090776
C10	H29	1.089772
C10	H27	1.090918
C11	H31	1.090289
C11	H30	1.090124
C11	H32	1.092322
C12	C16	1.387879
C12	C15	1.396106
C13	H36	1.089396
C13	H37	1.090847
C13	H35	1.089559
C15	C18	1.383106
C15	H38	1.084259
C16	H39	1.082390
C16	C19	1.391841
C17	C21	1.499260
C17	C18	1.396557
C17	C19	1.388834
C18	H40	1.084021
C19	H41	1.083607
C20	H42	1.092095
C20	C22	1.512565
C20	C23	1.515952
C21	H45	1.090799
C21	H44	1.089278
C21	H43	1.091645
C22	H46	1.090597
C22	H48	1.091355
C22	H47	1.089878
C23	H50	1.091024
C23	H51	1.089527
C23	H49	1.090362

Solvation input


CPCM Dielectric	-0.05067329Eh
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	-1038.15611458	Eh
Nuclear Repulsion	2098.00221191	Eh
Electronic Energy	-3136.15832649	Eh
One Electron Energy	-5581.66255384	Eh
Two Electron Energy	2445.50422735	Eh
Potential Energy	-2071.55881103	Eh
Kinetic Energy	1033.40269646	Eh
Virial Ratio	2.00459977
Dispersion correction	-0.028342160	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.32774	-0.69076	-0.36302
y	7.99387	-6.31110	1.68277
z	9.85812	-6.97642	2.88170
μ [Debye]			8.53216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.15611458	Eh
Final Single Point Energy	-1038.18445674
CPCM Dielectric	-0.05067329	Eh
Nuclear Repulsion	2098.00221191	Eh
Dispersion correction	-0.028342160	Eh

Report data

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