iprovalicarb_CONF262_water

Title:	iprovalicarb_CONF262_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398946
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_CONF262_water
O	-0.869134	0.132628	-0.994263
O	1.471036	3.913569	-0.540200
O	3.167498	2.420474	-0.488396
N	0.517813	-1.641648	-0.921346
N	1.017556	1.815607	-0.050513
C	1.247305	0.406650	0.129993
C	1.231955	-0.027396	1.612992
C	0.197378	-0.371019	-0.656193
C	-0.449094	-2.592704	-1.445608
C	2.349751	0.658655	2.386307
C	-0.119064	0.207882	2.277698
C	-1.560319	-2.857271	-0.453365
C	0.274093	-3.873933	-1.830957
C	1.984322	2.691261	-0.370395
C	-2.891855	-2.762358	-0.837997
C	-1.275724	-3.220468	0.859612
C	-3.635892	-3.390295	1.377564
C	-3.914465	-3.029031	0.061951
C	-2.298462	-3.482508	1.759132
C	2.333591	4.975472	-0.998980
C	-4.741423	-3.644377	2.358577
C	1.641195	6.267370	-0.622801
C	2.558274	4.862588	-2.494247
H	2.231477	0.165942	-0.277322
H	1.434655	-1.103137	1.622907
H	-0.890451	-2.164304	-2.348380
H	3.324923	0.481214	1.930410
H	2.389758	0.276846	3.407349
H	2.196055	1.737351	2.449846
H	-0.400258	1.262842	2.259093
H	-0.923518	-0.362196	1.810702
H	-0.079623	-0.097393	3.324005
H	1.381079	-2.009597	-0.546329
H	0.064655	2.144417	-0.003737
H	-0.431560	-4.590550	-2.248082
H	1.040878	-3.680870	-2.581729
H	0.750126	-4.336768	-0.964552
H	-3.135042	-2.476651	-1.855035
H	-0.246360	-3.298819	1.191514
H	-4.945055	-2.947427	-0.263637
H	-2.052756	-3.765620	2.776051
H	3.288451	4.913017	-0.472220
H	-5.580798	-4.160542	1.892506
H	-4.399928	-4.247312	3.199389
H	-5.128523	-2.708449	2.766919
H	2.257971	7.112263	-0.927662
H	0.675157	6.363209	-1.121296
H	1.485553	6.341811	0.453728
H	3.054300	3.931911	-2.768919
H	3.192227	5.682906	-2.831619
H	1.613950	4.924558	-3.037683

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	1.226947
O2	C14	1.336538
O2	C20	1.442955
O3	C14	1.219490
N4	H33	1.010570
N4	C8	1.336968
N4	C9	1.454052
N5	C6	1.438933
N5	C14	1.343030
N5	H34	1.009121
C6	C7	1.545289
C6	H24	1.091989
C6	C8	1.524862
C7	C10	1.522547
C7	H25	1.094717
C7	C11	1.523956
C9	C12	1.513064
C9	H26	1.092392
C9	C13	1.520869
C10	H27	1.091003
C10	H28	1.090828
C10	H29	1.091442
C11	H30	1.091951
C11	H32	1.090645
C11	H31	1.090972
C12	C15	1.389222
C12	C16	1.391695
C13	H35	1.088797
C13	H36	1.090363
C13	H37	1.091550
C15	H38	1.084036
C15	C18	1.388075
C16	H39	1.084384
C16	C19	1.387009
C17	C19	1.393849
C17	C21	1.499714
C17	C18	1.392463
C18	H40	1.083874
C19	H41	1.083812
C20	C23	1.516261
C20	C22	1.513249
C20	H42	1.092307
C21	H44	1.089548
C21	H43	1.090045
C21	H45	1.092040
C22	H46	1.089586
C22	H48	1.090266
C22	H47	1.091289
C23	H50	1.090247
C23	H49	1.089792
C23	H51	1.091289

Solvation input


CPCM Dielectric	-0.04851532Eh
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	-1038.15812020	Eh
Nuclear Repulsion	1995.97401934	Eh
Electronic Energy	-3034.13213954	Eh
One Electron Energy	-5377.89533115	Eh
Two Electron Energy	2343.76319161	Eh
Potential Energy	-2071.56667525	Eh
Kinetic Energy	1033.40855505	Eh
Virial Ratio	2.00459602
Dispersion correction	-0.025345101	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.17163	-2.02433	0.14730
y	3.35512	-4.69325	-1.33814
z	6.51731	-5.83531	0.68200
μ [Debye]			3.83587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.1581202	Eh
Final Single Point Energy	-1038.1834653
CPCM Dielectric	-0.04851532	Eh
Nuclear Repulsion	1995.97401934	Eh
Dispersion correction	-0.025345101	Eh

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