iprovalicarb_CONF512_octanol

Title:	iprovalicarb_CONF512_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398983
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_CONF512_octanol
O	1.932788	-1.704082	-1.680083
O	-0.188574	2.316463	0.453502
O	0.201862	1.215529	-1.479606
N	1.125422	-1.472767	0.424436
N	1.732738	1.243971	0.182495
C	2.580964	0.257914	-0.450300
C	3.872903	0.081366	0.364089
C	1.837025	-1.069022	-0.639412
C	0.141695	-2.547549	0.403610
C	4.713041	-1.076219	-0.163137
C	4.687124	1.371087	0.354556
C	-1.232982	-1.926527	0.248353
C	0.310990	-3.425648	1.631684
C	0.545964	1.572438	-0.369829
C	-1.691040	-1.592756	-1.025471
C	-2.017997	-1.571556	1.338559
C	-3.665241	-0.537419	-0.106589
C	-2.883623	-0.911393	-1.199864
C	-3.215995	-0.889175	1.161549
C	-1.498473	2.738343	0.015552
C	-4.942977	0.222761	-0.300779
C	-1.386599	4.019291	-0.785983
C	-2.334995	2.900571	1.265924
H	2.854323	0.595640	-1.454350
H	3.590277	-0.146276	1.399111
H	0.349081	-3.150156	-0.480854
H	5.658921	-1.124208	0.377409
H	4.945698	-0.952912	-1.222706
H	4.225768	-2.043168	-0.035060
H	5.590680	1.254420	0.954338
H	4.994744	1.628499	-0.661297
H	4.138135	2.221275	0.760742
H	1.061198	-0.844720	1.213382
H	1.921928	1.517078	1.136079
H	-0.444076	-4.211695	1.652933
H	1.291359	-3.901798	1.618145
H	0.232774	-2.858480	2.560488
H	-1.097644	-1.856545	-1.893312
H	-1.701964	-1.814123	2.345760
H	-3.207685	-0.656097	-2.202512
H	-3.804437	-0.618914	2.030790
H	-1.934654	1.952014	-0.604271
H	-5.713258	-0.401332	-0.759079
H	-5.339337	0.590130	0.645372
H	-4.799653	1.081439	-0.958645
H	-0.786009	3.884310	-1.685907
H	-2.378488	4.345427	-1.101001
H	-0.943678	4.820751	-0.191774
H	-3.355263	3.168033	0.989821
H	-1.947630	3.688767	1.914238
H	-2.380918	1.973263	1.838203

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	1.222893
O2	C14	1.330787
O2	C20	1.444167
O3	C14	1.215481
N4	H33	1.010447
N4	C9	1.457158
N4	C8	1.342074
N5	C6	1.446453
N5	C14	1.349587
N5	H34	1.009803
C6	H24	1.094029
C6	C7	1.537370
C6	C8	1.532960
C7	C11	1.525263
C7	H25	1.096799
C7	C10	1.524402
C9	C13	1.519172
C9	H26	1.090147
C9	C12	1.516414
C10	H27	1.090496
C10	H29	1.090334
C10	H28	1.091797
C11	H32	1.090502
C11	H30	1.090763
C11	H31	1.092176
C12	C16	1.389533
C12	C15	1.394219
C13	H36	1.089966
C13	H37	1.091089
C13	H35	1.090159
C15	C18	1.384530
C15	H38	1.083906
C16	H39	1.083129
C16	C19	1.390027
C17	C21	1.499397
C17	C18	1.395003
C17	C19	1.390586
C18	H40	1.084203
C19	H41	1.083921
C20	C23	1.513115
C20	C22	1.515190
C20	H42	1.092130
C21	H45	1.091172
C21	H44	1.089616
C21	H43	1.092183
C22	H48	1.091605
C22	H46	1.090317
C22	H47	1.090617
C23	H51	1.090648
C23	H50	1.091611
C23	H49	1.090282

Solvation input


CPCM Dielectric	-0.04411641Eh
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	-1038.16264059	Eh
Nuclear Repulsion	2120.60382903	Eh
Electronic Energy	-3158.76646962	Eh
One Electron Energy	-5627.03870502	Eh
Two Electron Energy	2468.27223539	Eh
Potential Energy	-2071.56723866	Eh
Kinetic Energy	1033.40459807	Eh
Virial Ratio	2.00460424
Dispersion correction	-0.029157700	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.16863	-1.54970	-0.38107
y	7.20161	-6.07071	1.13090
z	8.10449	-4.98672	3.11777
μ [Debye]			8.48543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16264059	Eh
Final Single Point Energy	-1038.19179829
CPCM Dielectric	-0.04411641	Eh
Nuclear Repulsion	2120.60382903	Eh
Dispersion correction	-0.029157700	Eh

Report data

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