iprovalicarb_CONF484_octanol

Title:	iprovalicarb_CONF484_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398990
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_CONF484_octanol
O	2.218165	-1.732252	-1.595027
O	0.211158	2.848756	0.317313
O	0.312903	1.564828	-1.540741
N	0.973342	-1.189890	0.214984
N	1.856325	1.388095	0.105691
C	2.642666	0.393298	-0.584627
C	4.013231	0.245471	0.106785
C	1.913110	-0.946392	-0.705916
C	0.114689	-2.363528	0.233251
C	3.931297	-0.394356	1.489139
C	5.019997	-0.490352	-0.767354
C	-1.334049	-1.932206	0.160447
C	0.416165	-3.235666	1.445089
C	0.750731	1.913767	-0.462460
C	-2.069364	-2.128786	-1.004486
C	-1.960251	-1.304462	1.232775
C	-4.017729	-1.078696	-0.024795
C	-3.388631	-1.712017	-1.094886
C	-3.280127	-0.884792	1.139659
C	-1.035374	3.455627	-0.083872
C	-5.437723	-0.609801	-0.138957
C	-1.139498	4.741851	0.706259
C	-2.194691	2.516765	0.188273
H	2.825420	0.724347	-1.611506
H	4.380210	1.270612	0.227176
H	0.343403	-2.933665	-0.667001
H	4.900193	-0.331435	1.985888
H	3.668344	-1.451546	1.429046
H	3.206650	0.092199	2.144434
H	5.088287	-0.049679	-1.762825
H	6.010923	-0.436071	-0.315594
H	4.773501	-1.545219	-0.884235
H	0.796475	-0.482728	0.914020
H	2.208093	1.797192	0.958886
H	1.446856	-3.590689	1.411773
H	0.279064	-2.692543	2.381493
H	-0.239167	-4.106974	1.463952
H	-1.604108	-2.614213	-1.854777
H	-1.421030	-1.133441	2.157924
H	-3.936720	-1.879715	-2.015301
H	-3.742287	-0.395837	1.989471
H	-0.989724	3.690230	-1.150234
H	-5.532500	0.182497	-0.884232
H	-6.103555	-1.417155	-0.448153
H	-5.809057	-0.216399	0.806874
H	-1.186092	4.550228	1.780002
H	-0.295275	5.403817	0.509392
H	-2.048401	5.273149	0.423605
H	-2.125657	1.598010	-0.392980
H	-3.132372	3.003686	-0.082787
H	-2.248745	2.255285	1.246626

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	1.225215
O2	C14	1.331687
O2	C20	1.443289
O3	C14	1.214966
N4	C9	1.454319
N4	H33	1.009956
N4	C8	1.338100
N5	C6	1.443777
N5	C14	1.349617
N5	H34	1.009476
C6	C7	1.542191
C6	H24	1.094291
C6	C8	1.530272
C7	C10	1.525449
C7	H25	1.095482
C7	C11	1.522870
C9	C13	1.523176
C9	H26	1.089872
C9	C12	1.513334
C10	H29	1.091449
C10	H27	1.090632
C10	H28	1.091057
C11	H32	1.089571
C11	H31	1.090398
C11	H30	1.090788
C12	C16	1.391430
C12	C15	1.391546
C13	H36	1.091161
C13	H35	1.090631
C13	H37	1.090410
C15	C18	1.386483
C15	H38	1.084019
C16	H39	1.084393
C16	C19	1.388116
C17	C19	1.391980
C17	C18	1.393540
C17	C21	1.499759
C18	H40	1.084291
C19	H41	1.083905
C20	H42	1.092818
C20	C23	1.516424
C20	C22	1.513116
C21	H44	1.091217
C21	H43	1.091858
C21	H45	1.089610
C22	H48	1.090081
C22	H46	1.091703
C22	H47	1.090719
C23	H49	1.089372
C23	H50	1.090785
C23	H51	1.091515

Solvation input


CPCM Dielectric	-0.04231248Eh
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	-1038.16393997	Eh
Nuclear Repulsion	2078.30783650	Eh
Electronic Energy	-3116.47177647	Eh
One Electron Energy	-5542.28595686	Eh
Two Electron Energy	2425.81418039	Eh
Potential Energy	-2071.56511977	Eh
Kinetic Energy	1033.40117980	Eh
Virial Ratio	2.00460882
Dispersion correction	-0.027376158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.25910	-0.26785	-0.52695
y	3.95596	-2.47977	1.47619
z	9.83473	-7.02021	2.81452
μ [Debye]			8.18850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16393997	Eh
Final Single Point Energy	-1038.19131613
CPCM Dielectric	-0.04231248	Eh
Nuclear Repulsion	2078.3078365	Eh
Dispersion correction	-0.027376158	Eh

Report data

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