iprovalicarb_CONF392_octanol

Title:	iprovalicarb_CONF392_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399014
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_CONF392_octanol
O	1.262968	-2.096438	-1.182047
O	0.927861	3.202631	0.280221
O	0.099676	1.960476	-1.415550
N	0.654951	-0.900428	0.630721
N	1.947513	1.324548	-0.260825
C	2.178133	0.104284	-0.991853
C	3.665317	-0.292602	-0.950216
C	1.310148	-1.065734	-0.522870
C	-0.193834	-1.910688	1.223579
C	4.533323	0.784702	-1.588794
C	4.156489	-0.635706	0.452704
C	-1.540159	-2.033462	0.537094
C	-0.370711	-1.583300	2.702344
C	0.919856	2.153478	-0.539246
C	-2.285607	-3.197337	0.716050
C	-2.094879	-1.010927	-0.220176
C	-4.115940	-2.298702	-0.587170
C	-3.549557	-3.327387	0.166527
C	-3.363530	-1.145026	-0.773810
C	-0.146764	4.161733	0.195308
C	-5.484912	-2.448787	-1.181304
C	0.402231	5.457681	0.751119
C	-1.349056	3.661264	0.971187
H	1.912594	0.268707	-2.039681
H	3.745634	-1.193475	-1.563439
H	0.316965	-2.874803	1.145746
H	4.559546	1.700085	-0.994592
H	4.179326	1.045785	-2.587786
H	5.561766	0.433803	-1.686260
H	4.113797	0.216609	1.135590
H	3.592382	-1.452902	0.904964
H	5.199962	-0.951610	0.414625
H	0.739494	-0.017895	1.111054
H	2.585351	1.585978	0.476624
H	-0.986053	-2.338385	3.189518
H	0.592946	-1.555668	3.213617
H	-0.860943	-0.616694	2.836035
H	-1.871187	-4.016191	1.294241
H	-1.541621	-0.096923	-0.397451
H	-4.105310	-4.245209	0.323543
H	-3.770865	-0.329894	-1.360890
H	-0.414464	4.305451	-0.854030
H	-5.511239	-3.247811	-1.924989
H	-6.225541	-2.700308	-0.420161
H	-5.812082	-1.532580	-1.672202
H	-0.359257	6.235007	0.685905
H	0.687222	5.357648	1.800200
H	1.271486	5.799111	0.187510
H	-1.740014	2.727130	0.566863
H	-2.151809	4.397952	0.921832
H	-1.102595	3.505981	2.023305

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	1.224374
O2	C14	1.331282
O2	C20	1.442881
O3	C14	1.215670
N4	H33	1.008331
N4	C8	1.336930
N4	C9	1.446562
N5	H34	1.009462
N5	C14	1.349341
N5	C6	1.441052
C6	C7	1.539795
C6	C8	1.530453
C6	H24	1.093384
C7	C11	1.525501
C7	H25	1.092733
C7	C10	1.523745
C9	C12	1.516221
C9	C13	1.524865
C9	H26	1.093842
C10	H27	1.091645
C10	H29	1.091020
C10	H28	1.091542
C11	H30	1.092976
C11	H31	1.091130
C11	H32	1.090908
C12	C15	1.393672
C12	C16	1.388074
C13	H35	1.089099
C13	H37	1.092029
C13	H36	1.091237
C15	H38	1.084698
C15	C18	1.384362
C16	H39	1.083016
C16	C19	1.390672
C17	C18	1.395364
C17	C21	1.499868
C17	C19	1.389937
C18	H40	1.084395
C19	H41	1.083986
C20	H42	1.092441
C20	C23	1.515904
C20	C22	1.513209
C21	H45	1.089705
C21	H44	1.091390
C21	H43	1.091879
C22	H47	1.091695
C22	H48	1.090795
C22	H46	1.090116
C23	H49	1.090382
C23	H51	1.091700
C23	H50	1.090668

Solvation input


CPCM Dielectric	-0.04187666Eh
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	-1038.16721581	Eh
Nuclear Repulsion	2036.94577367	Eh
Electronic Energy	-3075.11298948	Eh
One Electron Energy	-5459.36120486	Eh
Two Electron Energy	2384.24821538	Eh
Potential Energy	-2071.56045866	Eh
Kinetic Energy	1033.39324285	Eh
Virial Ratio	2.00461971
Dispersion correction	-0.025536420	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.50384	-2.86153	0.64231
y	8.99752	-7.31500	1.68252
z	7.98864	-5.53044	2.45820
μ [Debye]			7.74569

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16721581	Eh
Final Single Point Energy	-1038.19275223
CPCM Dielectric	-0.04187666	Eh
Nuclear Repulsion	2036.94577367	Eh
Dispersion correction	-0.025536420	Eh

Report data

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