iprovalicarb_CONF383_octanol

Title:	iprovalicarb_CONF383_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399017
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_CONF383_octanol
O	1.300294	-2.164664	-1.031823
O	0.906856	3.274460	0.675404
O	0.222463	2.439763	-1.304413
N	0.448749	-1.108329	0.769617
N	1.586845	1.260155	0.084223
C	1.828071	0.151843	-0.806258
C	3.330062	-0.057218	-1.073603
C	1.163334	-1.149217	-0.358881
C	-0.303792	-2.245946	1.268418
C	3.931560	1.183301	-1.720777
C	4.108313	-0.458942	0.174745
C	-1.630860	-2.393184	0.554484
C	-0.481359	-2.110675	2.773678
C	0.855341	2.340821	-0.272700
C	-1.950475	-3.564090	-0.118523
C	-2.573252	-1.366167	0.573819
C	-4.129519	-2.696964	-0.720028
C	-3.183007	-3.714934	-0.744156
C	-3.799413	-1.516965	-0.051260
C	0.222615	4.527053	0.452900
C	-5.457016	-2.844267	-1.402069
C	1.082153	5.444897	-0.392447
C	-0.062601	5.102791	1.823199
H	1.357890	0.394465	-1.762439
H	3.397868	-0.877146	-1.792169
H	0.288289	-3.142480	1.074093
H	4.965977	0.997235	-2.014819
H	3.936544	2.037693	-1.040434
H	3.382247	1.475010	-2.618170
H	4.115702	0.328762	0.932638
H	3.715202	-1.365667	0.638722
H	5.150668	-0.656665	-0.080348
H	0.330084	-0.218043	1.230331
H	2.145813	1.331033	0.922664
H	-1.026503	-2.967810	3.167930
H	0.486618	-2.068326	3.275454
H	-1.040693	-1.210536	3.036858
H	-1.234176	-4.377063	-0.153530
H	-2.353673	-0.434698	1.083966
H	-3.406399	-4.642506	-1.258672
H	-4.516029	-0.703997	-0.016409
H	-0.723098	4.329797	-0.056925
H	-5.495123	-2.262260	-2.325683
H	-5.662870	-3.882142	-1.662539
H	-6.273225	-2.490605	-0.770556
H	1.286665	5.025066	-1.377533
H	0.566296	6.394062	-0.543724
H	2.034054	5.656852	0.097940
H	-0.682282	4.431665	2.419208
H	-0.604217	6.043036	1.716545
H	0.856662	5.308673	2.374740

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	1.225864
O2	C14	1.331629
O2	C20	1.444536
O3	C14	1.214395
N4	H33	1.009430
N4	C8	1.336343
N4	C9	1.452340
N5	C14	1.352897
N5	H34	1.010174
N5	C6	1.442048
C6	C7	1.539856
C6	C8	1.527998
C6	H24	1.092803
C7	H25	1.092345
C7	C11	1.524936
C7	C10	1.522998
C9	C13	1.521721
C9	H26	1.091831
C9	C12	1.514097
C10	H27	1.091375
C10	H29	1.091858
C10	H28	1.092189
C11	H32	1.091179
C11	H31	1.091770
C11	H30	1.093130
C12	C15	1.387845
C12	C16	1.394002
C13	H37	1.091956
C13	H35	1.089632
C13	H36	1.091124
C15	H38	1.084082
C15	C18	1.390434
C16	H39	1.084481
C16	C19	1.384534
C17	C21	1.499709
C17	C18	1.390227
C17	C19	1.395929
C18	H40	1.083984
C19	H41	1.084283
C20	H42	1.092339
C20	C23	1.513454
C20	C22	1.515208
C21	H45	1.090909
C21	H44	1.089681
C21	H43	1.092359
C22	H47	1.090829
C22	H46	1.090173
C22	H48	1.091568
C23	H50	1.090314
C23	H49	1.090707
C23	H51	1.091618

Solvation input


CPCM Dielectric	-0.04059021Eh
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	-1038.16721492	Eh
Nuclear Repulsion	1999.37574888	Eh
Electronic Energy	-3037.54296379	Eh
One Electron Energy	-5384.16008610	Eh
Two Electron Energy	2346.61712231	Eh
Potential Energy	-2071.55682445	Eh
Kinetic Energy	1033.38960954	Eh
Virial Ratio	2.00462324
Dispersion correction	-0.024058815	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.74307	-5.59340	0.14967
y	11.16211	-9.68529	1.47682
z	5.06618	-2.70745	2.35873
μ [Debye]			7.08383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16721492	Eh
Final Single Point Energy	-1038.19127373
CPCM Dielectric	-0.04059021	Eh
Nuclear Repulsion	1999.37574888	Eh
Dispersion correction	-0.024058815	Eh

Report data

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