iprovalicarb_CONF413_octanol

Title:	iprovalicarb_CONF413_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399004
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_CONF413_octanol
O	2.116957	-2.242230	-1.267425
O	0.374176	2.756379	0.078285
O	0.261506	1.351701	-1.688255
N	0.880830	-1.320409	0.390682
N	1.886458	1.159658	-0.119152
C	2.547871	0.046135	-0.750891
C	4.013221	-0.070639	-0.295798
C	1.817179	-1.285829	-0.562249
C	-0.006838	-2.441700	0.648600
C	4.801171	1.178067	-0.675221
C	4.162297	-0.387823	1.188876
C	-1.436871	-1.977304	0.439307
C	0.276063	-3.043693	2.015661
C	0.790818	1.731680	-0.662375
C	-2.399482	-2.001987	1.438260
C	-1.803813	-1.475079	-0.811246
C	-4.052331	-1.022182	-0.038777
C	-3.687936	-1.531410	1.200572
C	-3.084263	-1.009176	-1.045706
C	-0.848026	3.430072	-0.291365
C	-5.427604	-0.482148	-0.293809
C	-0.782033	4.798016	0.352999
C	-2.048747	2.628325	0.172200
H	2.559040	0.212850	-1.832053
H	4.426335	-0.909612	-0.861509
H	0.216933	-3.196731	-0.107396
H	5.863093	1.034150	-0.470268
H	4.480243	2.056220	-0.111458
H	4.699274	1.409132	-1.737409
H	3.652598	-1.310037	1.472128
H	5.216637	-0.516226	1.437891
H	3.783326	0.411811	1.830232
H	0.718305	-0.481519	0.927960
H	2.277446	1.565211	0.718389
H	-0.364405	-3.904525	2.208429
H	1.309906	-3.385663	2.062126
H	0.126155	-2.320895	2.819511
H	-2.163301	-2.387135	2.422027
H	-1.077200	-1.450204	-1.615592
H	-4.416647	-1.561824	2.002515
H	-3.337230	-0.622925	-2.026824
H	-0.875627	3.545420	-1.377471
H	-5.871369	-0.918520	-1.190106
H	-6.099087	-0.680765	0.540983
H	-5.403685	0.599225	-0.446082
H	-1.667321	5.373289	0.081833
H	-0.750774	4.728785	1.441931
H	0.091446	5.358198	0.016929
H	-2.092004	1.643557	-0.293409
H	-2.966239	3.154795	-0.094331
H	-2.041826	2.496801	1.255956

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	1.225497
O2	C14	1.331231
O2	C20	1.443704
O3	C14	1.215313
N4	C8	1.336422
N4	H33	1.009365
N4	C9	1.453193
N5	H34	1.009366
N5	C6	1.441005
N5	C14	1.350084
C6	C7	1.538830
C6	H24	1.093997
C6	C8	1.530890
C7	C10	1.524498
C7	C11	1.525479
C7	H25	1.092963
C9	C12	1.518045
C9	H26	1.091639
C9	C13	1.520291
C10	H27	1.091053
C10	H29	1.091795
C10	H28	1.091777
C11	H31	1.090930
C11	H30	1.091102
C11	H32	1.092873
C12	C16	1.396696
C12	C15	1.387493
C13	H36	1.089924
C13	H37	1.091368
C13	H35	1.090133
C15	H38	1.082552
C15	C18	1.392139
C16	H39	1.084231
C16	C19	1.382602
C17	C19	1.396865
C17	C18	1.388554
C17	C21	1.499351
C18	H40	1.084001
C19	H41	1.084331
C20	H42	1.092563
C20	C22	1.513549
C20	C23	1.516384
C21	H44	1.089594
C21	H45	1.092303
C21	H43	1.091190
C22	H48	1.090739
C22	H46	1.090048
C22	H47	1.091578
C23	H50	1.090872
C23	H51	1.091730
C23	H49	1.090152

Solvation input


CPCM Dielectric	-0.03894197Eh
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	-1038.16541797	Eh
Nuclear Repulsion	2075.33421390	Eh
Electronic Energy	-3113.49963187	Eh
One Electron Energy	-5536.04208626	Eh
Two Electron Energy	2422.54245439	Eh
Potential Energy	-2071.55454374	Eh
Kinetic Energy	1033.38912577	Eh
Virial Ratio	2.00462197
Dispersion correction	-0.027213797	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.57936	-0.95420	-0.37484
y	9.14207	-7.34048	1.80158
z	9.18869	-6.71091	2.47777
μ [Debye]			7.84488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16541797	Eh
Final Single Point Energy	-1038.19263177
CPCM Dielectric	-0.03894197	Eh
Nuclear Repulsion	2075.3342139	Eh
Dispersion correction	-0.027213797	Eh

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