iprovalicarb_CONF369_water

Title:	iprovalicarb_CONF369_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398936
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_CONF369_water
O	1.135545	-1.966464	-1.441201
O	0.787751	3.037854	0.609684
O	-0.116288	1.782715	-1.040099
N	0.783181	-1.078651	0.601474
N	1.912236	1.296968	-0.156144
C	2.142052	0.156330	-1.008250
C	3.632777	-0.226870	-1.051776
C	1.293590	-1.055825	-0.630721
C	-0.115927	-2.120093	1.067810
C	4.479444	0.932947	-1.562421
C	4.164773	-0.755735	0.275626
C	-1.462776	-2.033012	0.385166
C	-0.253155	-2.014767	2.579457
C	0.783925	2.027289	-0.255748
C	-2.179629	-0.838280	0.370228
C	-2.024089	-3.146283	-0.222115
C	-4.001214	-1.889806	-0.830459
C	-3.427013	-0.769967	-0.226909
C	-3.277794	-3.076971	-0.818958
C	-0.326683	3.957840	0.622863
C	-5.363602	-1.810488	-1.452055
C	0.199732	5.238184	1.233010
C	-1.482772	3.379927	1.412155
H	1.849350	0.413357	-2.030359
H	3.699251	-1.034022	-1.785579
H	0.329218	-3.089473	0.830374
H	5.506084	0.603785	-1.726340
H	4.517260	1.760920	-0.851977
H	4.100473	1.320859	-2.509345
H	5.224281	-0.995029	0.179311
H	4.075427	-0.026468	1.083662
H	3.658774	-1.668563	0.590311
H	0.930575	-0.280815	1.201499
H	2.633856	1.597810	0.482029
H	-0.691637	-1.059191	2.872679
H	-0.898368	-2.808522	2.952556
H	0.716765	-2.111770	3.068633
H	-1.766424	0.049651	0.835254
H	-1.478709	-4.082816	-0.230776
H	-3.965773	0.170472	-0.225577
H	-3.693192	-3.960887	-1.288132
H	-0.636160	4.151440	-0.406066
H	-5.583773	-2.695451	-2.047866
H	-6.139940	-1.728347	-0.688920
H	-5.459840	-0.937362	-2.098007
H	0.515144	5.088884	2.266583
H	1.041531	5.636433	0.666665
H	-0.586928	5.991996	1.230836
H	-2.306828	4.093418	1.420559
H	-1.195889	3.189796	2.447126
H	-1.857666	2.452229	0.980874

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	1.229276
O2	C14	1.330499
O2	C20	1.445168
O3	C14	1.218772
N4	C9	1.452744
N4	H33	1.009107
N4	C8	1.333920
N5	C6	1.442205
N5	H34	1.009211
N5	C14	1.347730
C6	H24	1.093821
C6	C8	1.527002
C6	C7	1.539804
C7	H25	1.092877
C7	C11	1.524701
C7	C10	1.524067
C9	H26	1.092807
C9	C13	1.521513
C9	C12	1.512477
C10	H28	1.091650
C10	H27	1.090508
C10	H29	1.091219
C11	H32	1.090099
C11	H30	1.090457
C11	H31	1.092124
C12	C16	1.386807
C12	C15	1.393372
C13	H36	1.088829
C13	H35	1.091499
C13	H37	1.090618
C15	H38	1.084163
C15	C18	1.384632
C16	H39	1.083794
C16	C19	1.390252
C17	C19	1.390262
C17	C21	1.499591
C17	C18	1.395714
C18	H40	1.083831
C19	H41	1.083507
C20	H42	1.091765
C20	C23	1.514433
C20	C22	1.512836
C21	H45	1.090351
C21	H44	1.091706
C21	H43	1.089323
C22	H46	1.090893
C22	H47	1.089942
C22	H48	1.089528
C23	H50	1.090695
C23	H49	1.090050
C23	H51	1.089574

Solvation input


CPCM Dielectric	-0.05670649Eh
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	-1038.15789332	Eh
Nuclear Repulsion	2058.45218430	Eh
Electronic Energy	-3096.61007762	Eh
One Electron Energy	-5502.98979855	Eh
Two Electron Energy	2406.37972093	Eh
Potential Energy	-2071.57469173	Eh
Kinetic Energy	1033.41679841	Eh
Virial Ratio	2.00458779
Dispersion correction	-0.026227668	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.85741	-2.89446	0.96296
y	8.62267	-6.87066	1.75200
z	8.20965	-5.50925	2.70040
μ [Debye]			8.54021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.15789332	Eh
Final Single Point Energy	-1038.18412099
CPCM Dielectric	-0.05670649	Eh
Nuclear Repulsion	2058.4521843	Eh
Dispersion correction	-0.026227668	Eh

Report data

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