iprovalicarb_CONF385_water

Title:	iprovalicarb_CONF385_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398934
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_CONF385_water
O	1.370789	-2.154757	-1.179403
O	0.931412	3.185786	0.843038
O	0.246632	2.457927	-1.179629
N	0.499479	-1.219035	0.678627
N	1.603429	1.200058	0.146352
C	1.856144	0.155366	-0.815350
C	3.356883	-0.003403	-1.115828
C	1.218247	-1.181016	-0.444442
C	-0.269955	-2.381845	1.087608
C	3.919590	1.287869	-1.694366
C	4.157813	-0.461285	0.098151
C	-1.627042	-2.413771	0.419904
C	-0.396998	-2.400078	2.603934
C	0.879208	2.300450	-0.151528
C	-2.510954	-1.343875	0.551994
C	-2.039674	-3.523248	-0.305233
C	-4.196920	-2.511317	-0.735199
C	-3.773087	-1.393276	-0.015238
C	-3.308296	-3.572301	-0.872557
C	0.236680	4.443829	0.684822
C	-5.563721	-2.551447	-1.350547
C	1.086439	5.406528	-0.119403
C	-0.046829	4.952054	2.081187
H	1.366856	0.447182	-1.747827
H	3.433319	-0.775686	-1.884461
H	0.286595	-3.268740	0.781327
H	3.349121	1.618665	-2.564157
H	4.953006	1.144348	-2.012278
H	3.913606	2.098069	-0.962819
H	4.153087	0.280482	0.900012
H	3.787126	-1.401323	0.510630
H	5.200926	-0.619342	-0.178046
H	0.359733	-0.360206	1.190756
H	2.157873	1.219889	0.991091
H	-0.914562	-1.512923	2.973225
H	-0.964860	-3.273984	2.920436
H	0.584308	-2.446477	3.076687
H	-2.216929	-0.461284	1.109143
H	-1.368856	-4.366396	-0.423272
H	-4.445072	-0.551881	0.108477
H	-3.609329	-4.452655	-1.428282
H	-0.710132	4.263381	0.171882
H	-5.859204	-3.568608	-1.604744
H	-6.316427	-2.140647	-0.677175
H	-5.601788	-1.961240	-2.268434
H	1.293612	5.033114	-1.122091
H	0.561239	6.355965	-0.225424
H	2.036306	5.603367	0.380193
H	-0.589105	5.895081	2.017909
H	0.873243	5.133153	2.638990
H	-0.664685	4.252602	2.644779

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	1.229475
O2	C14	1.332556
O2	C20	1.445807
O3	C14	1.217351
N4	H33	1.009650
N4	C8	1.333925
N4	C9	1.453073
N5	H34	1.010636
N5	C14	1.350589
N5	C6	1.442261
C6	C7	1.538737
C6	C8	1.526565
C6	H24	1.092736
C7	H25	1.092273
C7	C11	1.524759
C7	C10	1.522737
C9	C13	1.521748
C9	H26	1.090935
C9	C12	1.512790
C10	H28	1.090695
C10	H27	1.091511
C10	H29	1.091614
C11	H32	1.090574
C11	H31	1.091430
C11	H30	1.092347
C12	C16	1.388174
C12	C15	1.394068
C13	H36	1.089198
C13	H35	1.091463
C13	H37	1.090234
C15	C18	1.384620
C15	H38	1.084358
C16	C19	1.390563
C16	H39	1.083895
C17	C21	1.499469
C17	C19	1.390758
C17	C18	1.395706
C18	H40	1.083889
C19	H41	1.083732
C20	C23	1.512781
C20	H42	1.091843
C20	C22	1.515143
C21	H44	1.090299
C21	H43	1.089285
C21	H45	1.091929
C22	H48	1.091141
C22	H46	1.089836
C22	H47	1.090186
C23	H51	1.090236
C23	H49	1.089664
C23	H50	1.091088

Solvation input


CPCM Dielectric	-0.05069766Eh
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	-1038.15763455	Eh
Nuclear Repulsion	2000.57986772	Eh
Electronic Energy	-3038.73750226	Eh
One Electron Energy	-5386.57185633	Eh
Two Electron Energy	2347.83435407	Eh
Potential Energy	-2071.56099905	Eh
Kinetic Energy	1033.40336450	Eh
Virial Ratio	2.00460059
Dispersion correction	-0.024067549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.52742	-5.43312	0.09430
y	11.03121	-9.59680	1.43441
z	5.66382	-3.01137	2.65245
μ [Debye]			7.66844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.15763455	Eh
Final Single Point Energy	-1038.1817021
CPCM Dielectric	-0.05069766	Eh
Nuclear Repulsion	2000.57986772	Eh
Dispersion correction	-0.024067549	Eh

Report data

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