iprovalicarb_CONF197_water

Title:	iprovalicarb_CONF197_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398958
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_CONF197_water
O	-0.310662	-0.277786	-1.562685
O	2.197322	3.499202	-1.198261
O	3.280465	2.179913	0.280166
N	0.653225	-1.833859	-0.242054
N	1.172939	1.705083	-0.436251
C	0.992083	0.489144	0.312006
C	0.107534	0.670647	1.567793
C	0.389251	-0.572109	-0.598236
C	-0.065758	-2.973300	-0.792763
C	0.746634	1.657201	2.536515
C	-1.320328	1.086342	1.234060
C	-1.468524	-3.044996	-0.230291
C	0.727129	-4.242938	-0.529205
C	2.294514	2.442345	-0.388490
C	-1.680435	-3.210849	1.136927
C	-2.576736	-2.940976	-1.060554
C	-4.081288	-3.193394	0.819458
C	-2.964825	-3.286017	1.650940
C	-3.864309	-3.017378	-0.543464
C	3.253235	4.483265	-1.190455
C	-5.469173	-3.257364	1.383047
C	3.062811	5.432678	-0.025123
C	3.186266	5.188224	-2.527317
H	1.973910	0.148578	0.645510
H	0.071829	-0.306191	2.061345
H	-0.133810	-2.832119	-1.872453
H	0.160910	1.713247	3.454981
H	0.789956	2.665220	2.119925
H	1.759678	1.358511	2.809071
H	-1.883617	1.255352	2.152636
H	-1.349831	2.017679	0.664695
H	-1.858502	0.326631	0.666059
H	1.170427	-1.986892	0.612965
H	0.410233	2.022175	-1.015955
H	0.203459	-5.103165	-0.943550
H	1.710806	-4.190756	-0.996197
H	0.865631	-4.417633	0.539033
H	-0.836184	-3.289247	1.812968
H	-2.436636	-2.806980	-2.126887
H	-3.103372	-3.425522	2.716765
H	-4.711926	-2.940067	-1.214305
H	4.215519	3.974718	-1.103664
H	-5.514202	-3.896815	2.264430
H	-5.817413	-2.267791	1.686421
H	-6.181297	-3.639580	0.652240
H	3.090107	4.915526	0.934179
H	3.863294	6.172922	-0.020825
H	2.114188	5.966009	-0.104224
H	3.324366	4.491750	-3.354596
H	3.981554	5.931087	-2.584483
H	2.235536	5.706042	-2.663087

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	1.227463
O2	C14	1.334961
O2	C20	1.443396
O3	C14	1.219865
N4	C8	1.337371
N4	H33	1.010928
N4	C9	1.455521
N5	C14	1.343044
N5	C6	1.439133
N5	H34	1.009121
C6	C8	1.522565
C6	H24	1.091419
C6	C7	1.546729
C7	C11	1.524129
C7	H25	1.095026
C7	C10	1.523207
C9	C12	1.513033
C9	H26	1.091006
C9	C13	1.519906
C10	H29	1.090761
C10	H28	1.091571
C10	H27	1.090777
C11	H30	1.090707
C11	H31	1.091987
C11	H32	1.090604
C12	C16	1.388629
C12	C15	1.393448
C13	H36	1.090149
C13	H37	1.091253
C13	H35	1.088992
C15	C18	1.385466
C15	H38	1.084406
C16	H39	1.083812
C16	C19	1.389627
C17	C19	1.391265
C17	C21	1.499316
C17	C18	1.395146
C18	H40	1.083808
C19	H41	1.083725
C20	H42	1.091853
C20	C23	1.512829
C20	C22	1.515139
C21	H43	1.089845
C21	H45	1.089628
C21	H44	1.092045
C22	H47	1.090299
C22	H46	1.090161
C22	H48	1.091139
C23	H51	1.091080
C23	H50	1.089769
C23	H49	1.090201

Solvation input


CPCM Dielectric	-0.04766993Eh
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	-1038.15788168	Eh
Nuclear Repulsion	1991.01789984	Eh
Electronic Energy	-3029.17578152	Eh
One Electron Energy	-5367.87515965	Eh
Two Electron Energy	2338.69937813	Eh
Potential Energy	-2071.56935827	Eh
Kinetic Energy	1033.41147658	Eh
Virial Ratio	2.00459295
Dispersion correction	-0.025229867	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.80298	1.38720	-0.41578
y	7.77645	-8.61817	-0.84171
z	7.94831	-6.73244	1.21587
μ [Debye]			3.90453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.15788168	Eh
Final Single Point Energy	-1038.18311155
CPCM Dielectric	-0.04766993	Eh
Nuclear Repulsion	1991.01789984	Eh
Dispersion correction	-0.025229867	Eh

Report data

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