iprovalicarb_CONF498_octanol

Title:	iprovalicarb_CONF498_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398986
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_CONF498_octanol
O	1.554052	-1.706407	-1.586633
O	0.387121	2.986201	0.589164
O	0.000710	1.658705	-1.198183
N	0.987783	-1.120324	0.517257
N	1.870512	1.432592	0.054962
C	2.412722	0.377412	-0.769411
C	3.900925	0.157587	-0.430001
C	1.597487	-0.911585	-0.656430
C	0.120456	-2.254778	0.775918
C	4.132437	-0.413873	0.965106
C	4.600594	-0.693308	-1.482291
C	-1.285470	-1.992644	0.281039
C	0.144159	-2.579428	2.263314
C	0.690087	2.007119	-0.260097
C	-1.904794	-2.865692	-0.602808
C	-1.997968	-0.877133	0.715600
C	-3.922568	-1.528536	-0.601634
C	-3.205466	-2.638589	-1.035945
C	-3.295176	-0.652847	0.284531
C	-0.804922	3.766901	0.352386
C	-5.313629	-1.257968	-1.092549
C	-0.616259	5.052667	1.128210
C	-2.046268	3.011951	0.786305
H	2.357315	0.674448	-1.820873
H	4.350607	1.156191	-0.467774
H	0.523536	-3.110328	0.231469
H	5.198522	-0.405523	1.196254
H	3.793094	-1.448367	1.040758
H	3.634035	0.158156	1.750031
H	4.248892	-1.725111	-1.479509
H	4.458058	-0.292206	-2.486819
H	5.673306	-0.715727	-1.286625
H	1.027985	-0.394368	1.217345
H	2.439011	1.838728	0.783334
H	-0.230180	-1.747332	2.863159
H	-0.483061	-3.445796	2.470553
H	1.157717	-2.809611	2.594746
H	-1.368235	-3.738061	-0.958157
H	-1.542787	-0.172494	1.403392
H	-3.665018	-3.336325	-1.726551
H	-3.831291	0.218487	0.643768
H	-0.867521	3.996655	-0.714585
H	-5.302356	-0.581054	-1.950078
H	-5.814391	-2.172486	-1.409896
H	-5.927748	-0.788659	-0.323497
H	0.288978	5.578351	0.821576
H	-1.461209	5.716402	0.945268
H	-0.562333	4.869426	2.203016
H	-2.207865	2.113632	0.193363
H	-2.922035	3.649123	0.656159
H	-1.991968	2.732928	1.840342

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	1.224298
O2	C14	1.331028
O2	C20	1.444480
O3	C14	1.215170
N4	C9	1.451257
N4	C8	1.338974
N4	H33	1.009332
N5	H34	1.009289
N5	C14	1.350091
N5	C6	1.444641
C6	C7	1.542164
C6	H24	1.094017
C6	C8	1.529342
C7	H25	1.095833
C7	C11	1.523441
C7	C10	1.525283
C9	C13	1.522599
C9	H26	1.091267
C9	C12	1.513356
C10	H27	1.090888
C10	H28	1.091355
C10	H29	1.091663
C11	H30	1.090101
C11	H32	1.090641
C11	H31	1.090998
C12	C16	1.393148
C12	C15	1.388150
C13	H37	1.090931
C13	H35	1.091937
C13	H36	1.089471
C15	C18	1.389579
C15	H38	1.084065
C16	C19	1.385234
C16	H39	1.084787
C17	C19	1.394898
C17	C18	1.391071
C17	C21	1.499752
C18	H40	1.083956
C19	H41	1.084294
C20	C23	1.516303
C20	H42	1.093221
C20	C22	1.513503
C21	H44	1.089869
C21	H45	1.090337
C21	H43	1.092564
C22	H47	1.089932
C22	H48	1.091647
C22	H46	1.090790
C23	H51	1.091694
C23	H49	1.088426
C23	H50	1.090823

Solvation input


CPCM Dielectric	-0.04559352Eh
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	-1038.16424578	Eh
Nuclear Repulsion	2073.55504028	Eh
Electronic Energy	-3111.71928605	Eh
One Electron Energy	-5533.16173974	Eh
Two Electron Energy	2421.44245369	Eh
Potential Energy	-2071.56777063	Eh
Kinetic Energy	1033.40352485	Eh
Virial Ratio	2.00460684
Dispersion correction	-0.026978689	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.73891	-1.25253	0.48638
y	5.03685	-3.44895	1.58790
z	8.62490	-5.88969	2.73521
μ [Debye]			8.13350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16424578	Eh
Final Single Point Energy	-1038.19122447
CPCM Dielectric	-0.04559352	Eh
Nuclear Repulsion	2073.55504028	Eh
Dispersion correction	-0.026978689	Eh

Report data

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