iprovalicarb_CONF401_octanol

Title:	iprovalicarb_CONF401_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399008
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_CONF401_octanol
O	2.067830	-2.094286	-1.441396
O	0.311230	2.686296	0.398919
O	0.199318	1.442879	-1.484678
N	0.917553	-1.332026	0.355775
N	1.889685	1.191005	0.003786
C	2.539188	0.132454	-0.727350
C	4.010925	-0.024798	-0.309197
C	1.806715	-1.209238	-0.635384
C	0.011724	-2.454566	0.534806
C	4.798094	1.247591	-0.598685
C	4.184462	-0.465438	1.140507
C	-1.401621	-1.978541	0.252786
C	0.216049	-3.080692	1.904279
C	0.748257	1.754239	-0.446258
C	-1.714181	-1.539985	-1.035730
C	-2.393771	-1.916102	1.220559
C	-3.975260	-0.996860	-0.369333
C	-2.974189	-1.061071	-1.341292
C	-3.662084	-1.431736	0.911492
C	-0.937995	3.348751	0.112519
C	-5.335865	-0.468741	-0.712003
C	-0.891496	4.669458	0.850043
C	-2.101281	2.479604	0.549438
H	2.531947	0.386799	-1.791210
H	4.409956	-0.815716	-0.949585
H	0.276616	-3.194736	-0.221727
H	5.859366	1.090770	-0.401674
H	4.473925	2.083961	0.023628
H	4.698030	1.551404	-1.642198
H	3.668433	-1.401987	1.356844
H	5.241575	-0.625451	1.356174
H	3.827917	0.283000	1.852474
H	0.770419	-0.539533	0.963711
H	2.281785	1.514241	0.875904
H	0.039439	-2.367465	2.711359
H	-0.449685	-3.931143	2.051518
H	1.240613	-3.440870	1.997027
H	-0.960215	-1.581809	-1.813962
H	-2.197199	-2.244562	2.233313
H	-3.186698	-0.729815	-2.351620
H	-4.416890	-1.394178	1.688569
H	-1.001349	3.540526	-0.961103
H	-5.285130	0.567081	-1.053781
H	-5.795856	-1.045449	-1.516457
H	-6.008176	-0.501299	0.144782
H	-0.037264	5.272235	0.538665
H	-1.794360	5.240703	0.634244
H	-0.837746	4.526416	1.930908
H	-3.041634	2.992255	0.342579
H	-2.061054	2.274631	1.620833
H	-2.126031	1.528035	0.017448

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	1.225213
O2	C14	1.331934
O2	C20	1.442718
O3	C14	1.215152
N4	C9	1.453504
N4	C8	1.337192
N4	H33	1.009594
N5	H34	1.009363
N5	C6	1.441161
N5	C14	1.350048
C6	C7	1.538047
C6	H24	1.093866
C6	C8	1.531376
C7	C10	1.523946
C7	C11	1.525097
C7	H25	1.093103
C9	H26	1.091037
C9	C13	1.519618
C9	C12	1.517788
C10	H27	1.090736
C10	H29	1.091437
C10	H28	1.091730
C11	H31	1.090690
C11	H30	1.090968
C11	H32	1.092786
C12	C16	1.387388
C12	C15	1.396531
C13	H37	1.089982
C13	H35	1.091449
C13	H36	1.090022
C15	C18	1.382153
C15	H38	1.084370
C16	H39	1.082681
C16	C19	1.392390
C17	C18	1.396771
C17	C19	1.388420
C17	C21	1.499193
C18	H40	1.084275
C19	H41	1.083970
C20	H42	1.092454
C20	C22	1.513397
C20	C23	1.516426
C21	H45	1.089561
C21	H43	1.091931
C21	H44	1.091481
C22	H46	1.090875
C22	H47	1.089979
C22	H48	1.091613
C23	H50	1.091567
C23	H51	1.090463
C23	H49	1.090810

Solvation input


CPCM Dielectric	-0.03973576Eh
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	-1038.16527695	Eh
Nuclear Repulsion	2084.69950357	Eh
Electronic Energy	-3122.86478052	Eh
One Electron Energy	-5554.90514859	Eh
Two Electron Energy	2432.04036807	Eh
Potential Energy	-2071.56254024	Eh
Kinetic Energy	1033.39726328	Eh
Virial Ratio	2.00461392
Dispersion correction	-0.027543332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.51614	-0.82827	-0.31213
y	8.20379	-6.65008	1.55372
z	9.83138	-7.20448	2.62690
μ [Debye]			7.79801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16527695	Eh
Final Single Point Energy	-1038.19282029
CPCM Dielectric	-0.03973576	Eh
Nuclear Repulsion	2084.69950357	Eh
Dispersion correction	-0.027543332	Eh

Report data

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