iprovalicarb_CONF260_octanol

Title:	iprovalicarb_CONF260_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399029
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_CONF260_octanol
O	0.016465	-0.398381	-1.550971
O	2.289089	3.625943	-1.186790
O	2.398771	3.010953	0.984268
N	0.686238	-1.599021	0.238272
N	1.236620	1.799636	-0.543904
C	0.732737	0.818914	0.385590
C	-0.520573	1.317760	1.145622
C	0.446577	-0.450879	-0.404700
C	0.278690	-2.898473	-0.278514
C	-1.705315	1.607062	0.232906
C	-0.920863	0.374853	2.273440
C	-1.183430	-3.148789	0.027128
C	1.200591	-3.975817	0.270253
C	2.005814	2.830033	-0.153855
C	-1.616141	-3.372981	1.330912
C	-2.137372	-3.112906	-0.984432
C	-3.920464	-3.522721	0.601074
C	-2.961941	-3.557644	1.611352
C	-3.483153	-3.299978	-0.702480
C	3.125110	4.778843	-0.964391
C	-5.378536	-3.703294	0.901741
C	2.812284	5.746314	-2.085946
C	4.586075	4.375964	-0.942788
H	1.510213	0.614005	1.126427
H	-0.209536	2.261998	1.603244
H	0.402300	-2.867830	-1.362034
H	-2.490107	2.114462	0.796028
H	-2.142554	0.694695	-0.176796
H	-1.438154	2.258149	-0.600889
H	-0.077992	0.138984	2.927088
H	-1.690597	0.837812	2.892720
H	-1.333433	-0.564444	1.901188
H	1.002847	-1.558282	1.196704
H	0.912339	1.757507	-1.499145
H	2.231947	-3.787520	-0.029896
H	1.171103	-4.028670	1.360005
H	0.911091	-4.951702	-0.118069
H	-0.901996	-3.401151	2.146152
H	-1.826771	-2.939411	-2.008252
H	-3.270979	-3.731744	2.635592
H	-4.204697	-3.268466	-1.511180
H	2.853023	5.237531	-0.010725
H	-5.832634	-4.453683	0.252970
H	-5.540882	-4.013646	1.933642
H	-5.931651	-2.774193	0.748596
H	1.756987	6.022247	-2.095126
H	3.390251	6.660947	-1.951672
H	3.069057	5.329224	-3.061508
H	4.882648	3.919696	-1.889143
H	4.807551	3.675890	-0.137638
H	5.208565	5.258275	-0.788330

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	1.225434
O2	C14	1.334418
O2	C20	1.441378
O3	C14	1.217568
N4	C9	1.456619
N4	H33	1.010194
N4	C8	1.337565
N5	C14	1.343695
N5	H34	1.009663
N5	C6	1.442107
C6	H24	1.093296
C6	C8	1.522767
C6	C7	1.548316
C7	C11	1.523574
C7	H25	1.094416
C7	C10	1.523273
C9	H26	1.090978
C9	C13	1.520433
C9	C12	1.514553
C10	H29	1.091102
C10	H28	1.091534
C10	H27	1.091082
C11	H30	1.092393
C11	H31	1.091022
C11	H32	1.091359
C12	C16	1.390880
C12	C15	1.391888
C13	H36	1.091431
C13	H35	1.090523
C13	H37	1.089475
C15	C18	1.387056
C15	H38	1.084165
C16	H39	1.083873
C16	C19	1.387667
C17	C21	1.499660
C17	C19	1.392878
C17	C18	1.393071
C18	H40	1.083920
C19	H41	1.084258
C20	C23	1.515651
C20	H42	1.092660
C20	C22	1.513851
C21	H44	1.089722
C21	H43	1.090959
C21	H45	1.092071
C22	H48	1.091612
C22	H46	1.090814
C22	H47	1.090243
C23	H51	1.090790
C23	H50	1.089689
C23	H49	1.091661

Solvation input


CPCM Dielectric	-0.03544978Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1038.16527589	Eh
Nuclear Repulsion	1989.93988919	Eh
Electronic Energy	-3028.10516509	Eh
One Electron Energy	-5365.52714319	Eh
Two Electron Energy	2337.42197810	Eh
Potential Energy	-2071.56529939	Eh
Kinetic Energy	1033.40002349	Eh
Virial Ratio	2.00461124
Dispersion correction	-0.025292563	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.17005	2.00431	-0.16574
y	4.53306	-5.43791	-0.90485
z	4.05683	-3.26308	0.79376
μ [Debye]			3.08834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16527589	Eh
Final Single Point Energy	-1038.19056846
CPCM Dielectric	-0.03544978	Eh
Nuclear Repulsion	1989.93988919	Eh
Dispersion correction	-0.025292563	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License