iprovalicarb_CONF138_water

Title:	iprovalicarb_CONF138_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398969
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_CONF138_water
O	0.562358	-0.642683	1.254170
O	1.924209	3.762440	0.688522
O	0.528984	3.041623	-0.937324
N	-0.789006	0.036829	-0.415304
N	2.037421	1.654233	0.041005
C	1.593687	0.449462	-0.628005
C	2.726276	-0.574368	-0.733963
C	0.407550	-0.118950	0.153610
C	-2.022263	-0.414465	0.205559
C	2.231870	-1.830042	-1.444415
C	3.927562	0.010135	-1.466745
C	-2.170195	-1.918402	0.135708
C	-3.198907	0.293227	-0.451629
C	1.418222	2.836876	-0.129152
C	-2.569759	-2.637888	1.254927
C	-1.955473	-2.610468	-1.052904
C	-2.536266	-4.710783	0.006149
C	-2.754234	-4.012663	1.190379
C	-2.134923	-3.984140	-1.114417
C	1.335802	5.082517	0.691610
C	-2.698109	-6.200426	-0.056065
C	2.375813	6.003833	1.290916
C	0.045593	5.083447	1.487340
H	1.283685	0.712919	-1.642479
H	3.037859	-0.847401	0.279916
H	-1.995194	-0.123353	1.258480
H	3.034727	-2.564185	-1.516304
H	1.900807	-1.601799	-2.459784
H	1.402832	-2.313249	-0.924618
H	4.703506	-0.747344	-1.583212
H	3.651018	0.357329	-2.464736
H	4.374240	0.848315	-0.932372
H	-0.848190	0.471161	-1.324287
H	2.705425	1.555793	0.792314
H	-4.130952	-0.017780	0.017661
H	-3.112278	1.374958	-0.342336
H	-3.262132	0.057860	-1.515485
H	-2.742342	-2.118817	2.190836
H	-1.647228	-2.076439	-1.944401
H	-3.068254	-4.550133	2.077604
H	-1.963851	-4.501267	-2.051461
H	1.140012	5.385864	-0.339274
H	-1.759395	-6.706805	0.178672
H	-3.441442	-6.553866	0.658080
H	-3.000555	-6.529996	-1.049804
H	3.299803	5.998953	0.712283
H	1.994455	7.024627	1.296905
H	2.608224	5.729038	2.321035
H	0.225696	4.801049	2.525867
H	-0.699660	4.406984	1.069944
H	-0.383567	6.085655	1.483074

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	1.228615
O2	C20	1.445280
O2	C14	1.334647
O3	C14	1.218937
N4	H33	1.009157
N4	C9	1.452605
N4	C8	1.334045
N5	C14	1.345736
N5	H34	1.010141
N5	C6	1.447739
C6	H24	1.093009
C6	C7	1.530429
C6	C8	1.530012
C7	H25	1.095254
C7	C10	1.525089
C7	C11	1.523713
C9	C12	1.512808
C9	H26	1.092759
C9	C13	1.522240
C10	H29	1.091321
C10	H28	1.092095
C10	H27	1.090281
C11	H31	1.092248
C11	H30	1.090609
C11	H32	1.089780
C12	C16	1.392070
C12	C15	1.389231
C13	H36	1.090684
C13	H37	1.091414
C13	H35	1.088883
C15	C18	1.388598
C15	H38	1.084041
C16	H39	1.083960
C16	C19	1.386709
C17	C19	1.394545
C17	C21	1.499700
C17	C18	1.391863
C18	H40	1.083813
C19	H41	1.083853
C20	C22	1.513147
C20	H42	1.092280
C20	C23	1.515858
C21	H43	1.092110
C21	H45	1.089774
C21	H44	1.089710
C22	H48	1.091179
C22	H47	1.089720
C22	H46	1.090228
C23	H49	1.091203
C23	H50	1.089598
C23	H51	1.090237

Solvation input


CPCM Dielectric	-0.04681333Eh
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	-1038.15716754	Eh
Nuclear Repulsion	1997.29240921	Eh
Electronic Energy	-3035.44957675	Eh
One Electron Energy	-5380.84241258	Eh
Two Electron Energy	2345.39283583	Eh
Potential Energy	-2071.55610827	Eh
Kinetic Energy	1033.39894073	Eh
Virial Ratio	2.00460444
Dispersion correction	-0.024491414	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.37876	-3.37840	0.00036
y	2.23005	-1.82321	0.40684
z	-2.98659	2.12267	-0.86392
μ [Debye]			2.42722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.15716754	Eh
Final Single Point Energy	-1038.18165895
CPCM Dielectric	-0.04681333	Eh
Nuclear Repulsion	1997.29240921	Eh
Dispersion correction	-0.024491414	Eh

Report data

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