iprovalicarb_CONF249_octanol

Title:	iprovalicarb_CONF249_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399033
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_CONF249_octanol
O	0.291533	-0.462742	-1.629918
O	2.639354	3.487373	-1.089766
O	2.447654	2.942485	1.094636
N	0.628628	-1.633228	0.272976
N	1.441610	1.721884	-0.531985
C	0.811108	0.777199	0.356435
C	-0.499415	1.333955	0.965963
C	0.559155	-0.499846	-0.434782
C	0.209417	-2.930087	-0.238196
C	-1.584041	1.580837	-0.074851
C	-1.023887	0.465859	2.103201
C	-1.267747	-3.145926	0.016445
C	1.079762	-4.022695	0.363659
C	2.192905	2.739156	-0.078433
C	-1.757206	-3.295298	1.314052
C	-2.175979	-3.166456	-1.032890
C	-4.027217	-3.491684	0.493881
C	-3.110932	-3.464782	1.546748
C	-3.535880	-3.339847	-0.797508
C	3.449870	4.642304	-0.792921
C	-5.489980	-3.686179	0.761065
C	2.567880	5.824009	-0.441974
C	4.292338	4.896501	-2.024315
H	1.498489	0.562340	1.179281
H	-0.217484	2.299692	1.396413
H	0.373391	-2.917015	-1.316212
H	-2.413836	2.128945	0.373811
H	-1.992039	0.648522	-0.470036
H	-1.224230	2.175917	-0.915537
H	-0.243043	0.230221	2.830028
H	-1.816724	0.989503	2.639474
H	-1.447707	-0.473988	1.745843
H	0.827210	-1.569037	1.261201
H	1.248479	1.647210	-1.520040
H	0.782812	-4.997172	-0.022869
H	2.127679	-3.863662	0.107345
H	0.999774	-4.057268	1.451702
H	-1.077794	-3.276142	2.158880
H	-1.822960	-3.047427	-2.050809
H	-3.464384	-3.578422	2.565483
H	-4.222162	-3.352893	-1.636327
H	4.107582	4.410541	0.047893
H	-5.867066	-2.950341	1.473376
H	-6.080603	-3.598264	-0.150287
H	-5.688096	-4.671165	1.188532
H	3.187556	6.698213	-0.238043
H	1.897871	6.074932	-1.266441
H	1.965989	5.635943	0.447321
H	4.924009	4.039170	-2.260527
H	4.947318	5.750161	-1.848829
H	3.675607	5.122534	-2.896094

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	1.225295
O2	C14	1.334893
O2	C20	1.441846
O3	C14	1.217510
N4	H33	1.010022
N4	C8	1.338022
N4	C9	1.455637
N5	C14	1.343501
N5	H34	1.009519
N5	C6	1.441961
C6	H24	1.093496
C6	C8	1.523269
C6	C7	1.548862
C7	H25	1.094267
C7	C10	1.523371
C7	C11	1.523802
C9	C12	1.514411
C9	H26	1.090494
C9	C13	1.521027
C10	H29	1.091026
C10	H27	1.090999
C10	H28	1.091716
C11	H32	1.091165
C11	H30	1.092483
C11	H31	1.091046
C12	C16	1.387952
C12	C15	1.394871
C13	H37	1.091527
C13	H35	1.089582
C13	H36	1.090467
C15	C18	1.383997
C15	H38	1.084298
C16	H39	1.083951
C16	C19	1.390971
C17	C21	1.499630
C17	C19	1.390019
C17	C18	1.396005
C18	H40	1.084280
C19	H41	1.083868
C20	C22	1.515750
C20	H42	1.092368
C20	C23	1.513506
C21	H45	1.091868
C21	H44	1.089554
C21	H43	1.091347
C22	H46	1.090788
C22	H48	1.090178
C22	H47	1.091614
C23	H50	1.090197
C23	H49	1.090789
C23	H51	1.091534

Solvation input


CPCM Dielectric	-0.03545614Eh
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	-1038.16541190	Eh
Nuclear Repulsion	1986.38886320	Eh
Electronic Energy	-3024.55427509	Eh
One Electron Energy	-5358.32807535	Eh
Two Electron Energy	2333.77380026	Eh
Potential Energy	-2071.56183222	Eh
Kinetic Energy	1033.39642032	Eh
Virial Ratio	2.00461487
Dispersion correction	-0.025240375	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.46340	4.11437	-0.34903
y	5.99467	-6.90033	-0.90565
z	4.08580	-3.22478	0.86102
μ [Debye]			3.29785

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.1654119	Eh
Final Single Point Energy	-1038.19065227
CPCM Dielectric	-0.03545614	Eh
Nuclear Repulsion	1986.3888632	Eh
Dispersion correction	-0.025240375	Eh

Report data

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