iprovalicarb_CONF190_octanol

Title:	iprovalicarb_CONF190_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399053
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_CONF190_octanol
O	0.727390	-0.823394	1.387456
O	2.360805	3.621733	0.974872
O	0.822332	3.442960	-0.667396
N	-1.091004	-0.187556	0.201170
N	1.783523	1.613562	0.281751
C	1.088509	0.614641	-0.493395
C	2.064119	-0.287777	-1.264475
C	0.222139	-0.207412	0.455909
C	-2.065758	-0.986817	0.924784
C	1.321750	-1.411965	-1.977966
C	2.875537	0.534591	-2.256718
C	-2.230553	-2.347903	0.282695
C	-3.383134	-0.229575	1.014463
C	1.588020	2.936468	0.130526
C	-2.673063	-2.465957	-1.032691
C	-1.940566	-3.511060	0.985314
C	-2.553493	-4.881285	-0.914993
C	-2.831025	-3.711200	-1.620223
C	-2.100536	-4.758528	0.395647
C	2.242106	5.057974	1.014604
C	-2.762723	-6.229148	-1.538820
C	3.545223	5.570443	1.589517
C	1.044079	5.462328	1.850810
H	0.460323	1.136486	-1.217457
H	2.751290	-0.737000	-0.538747
H	-1.681523	-1.126317	1.936106
H	0.826243	-2.095941	-1.286823
H	2.016738	-2.010195	-2.569044
H	0.564086	-1.021135	-2.662076
H	2.230974	0.985491	-3.015225
H	3.433374	1.336605	-1.771869
H	3.600254	-0.096397	-2.774101
H	-1.417053	0.321782	-0.607299
H	2.430004	1.295146	0.989996
H	-3.803741	-0.025995	0.027598
H	-4.115062	-0.812711	1.572844
H	-3.247045	0.722804	1.528506
H	-2.898296	-1.578599	-1.614239
H	-1.584865	-3.445865	2.007393
H	-3.176695	-3.774282	-2.645707
H	-1.864867	-5.649667	0.966460
H	2.125866	5.434940	-0.004246
H	-1.987809	-6.936201	-1.241211
H	-3.720449	-6.658582	-1.235630
H	-2.764858	-6.172907	-2.627312
H	3.529345	6.660331	1.618051
H	3.704713	5.212850	2.608752
H	4.398389	5.269252	0.980160
H	0.106743	5.099961	1.428667
H	0.980057	6.550190	1.899597
H	1.131335	5.086777	2.872246

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	1.225762
O2	C20	1.441685
O2	C14	1.334056
O3	C14	1.216344
N4	C9	1.453472
N4	C8	1.337771
N4	H33	1.009631
N5	C14	1.345797
N5	C6	1.442823
N5	H34	1.010414
C6	C7	1.536469
C6	H24	1.091424
C6	C8	1.525630
C7	H25	1.095758
C7	C11	1.522903
C7	C10	1.524460
C9	C12	1.513932
C9	H26	1.090811
C9	C13	1.522149
C10	H29	1.093073
C10	H27	1.091343
C10	H28	1.090991
C11	H31	1.090636
C11	H32	1.091350
C11	H30	1.092751
C12	C15	1.392836
C12	C16	1.389496
C13	H37	1.090773
C13	H36	1.089750
C13	H35	1.091905
C15	C18	1.385921
C15	H38	1.084588
C16	H39	1.084167
C16	C19	1.389055
C17	C19	1.392127
C17	C21	1.499891
C17	C18	1.394085
C18	H40	1.084013
C19	H41	1.084203
C20	C22	1.513692
C20	H42	1.092552
C20	C23	1.515919
C21	H45	1.089946
C21	H43	1.090407
C21	H44	1.092509
C22	H46	1.090377
C22	H47	1.091856
C22	H48	1.090836
C23	H51	1.091780
C23	H50	1.090836
C23	H49	1.090006

Solvation input


CPCM Dielectric	-0.03720365Eh
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	-1038.16649018	Eh
Nuclear Repulsion	1974.77207651	Eh
Electronic Energy	-3012.93856669	Eh
One Electron Energy	-5335.21193527	Eh
Two Electron Energy	2322.27336858	Eh
Potential Energy	-2071.56267160	Eh
Kinetic Energy	1033.39618142	Eh
Virial Ratio	2.00461615
Dispersion correction	-0.024265964	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.32164	-2.95222	-0.63058
y	3.50529	-3.50863	-0.00334
z	-4.93054	4.33874	-0.59180
μ [Debye]			2.19814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16649018	Eh
Final Single Point Energy	-1038.19075614
CPCM Dielectric	-0.03720365	Eh
Nuclear Repulsion	1974.77207651	Eh
Dispersion correction	-0.024265964	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License