iprovalicarb_CONF388_octanol

Title:	iprovalicarb_CONF388_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399015
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_CONF388_octanol
O	2.035934	-2.178575	-1.350586
O	0.410107	2.782970	0.245884
O	0.302900	1.538815	-1.636589
N	0.851175	-1.293363	0.365002
N	1.897924	1.180896	-0.065189
C	2.521169	0.081226	-0.757617
C	3.993823	-0.085692	-0.343394
C	1.767232	-1.242813	-0.606484
C	-0.032955	-2.417025	0.623202
C	4.797135	1.164923	-0.680891
C	4.169695	-0.478333	1.119824
C	-1.466832	-2.010162	0.356835
C	0.174269	-2.943927	2.037319
C	0.821279	1.818093	-0.573963
C	-2.184520	-2.580736	-0.686293
C	-2.093202	-1.032602	1.128411
C	-4.116328	-1.208438	-0.190418
C	-3.489831	-2.186969	-0.954753
C	-3.393859	-0.639761	0.858418
C	-0.750081	3.560405	-0.120367
C	-5.528768	-0.785598	-0.464253
C	-0.653573	4.847479	0.669763
C	-2.020222	2.791628	0.184470
H	2.511480	0.296168	-1.829780
H	4.377424	-0.904154	-0.957924
H	0.237765	-3.202327	-0.082528
H	5.860843	0.988823	-0.514544
H	4.510323	2.018693	-0.064103
H	4.670823	1.452480	-1.726362
H	3.663064	-1.413124	1.364378
H	5.228077	-0.620959	1.342271
H	3.805142	0.287867	1.808385
H	0.718859	-0.468955	0.932433
H	2.280955	1.501432	0.811957
H	1.201609	-3.284100	2.172598
H	-0.029253	-2.178561	2.788177
H	-0.488243	-3.787377	2.231956
H	-1.719018	-3.339445	-1.304828
H	-1.563907	-0.560516	1.949128
H	-4.023591	-2.646040	-1.778870
H	-3.854677	0.128100	1.469614
H	-0.701365	3.788901	-1.187821
H	-6.224457	-1.255186	0.234968
H	-5.651136	0.292992	-0.358946
H	-5.844359	-1.061311	-1.470161
H	0.269161	5.385973	0.449586
H	-1.486579	5.500178	0.408683
H	-0.698344	4.663770	1.744888
H	-2.079261	2.535763	1.243974
H	-2.096750	1.875528	-0.400036
H	-2.887321	3.407209	-0.058592

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	1.225373
O2	C14	1.331240
O2	C20	1.443808
O3	C14	1.214861
N4	H33	1.009522
N4	C8	1.336226
N4	C9	1.452918
N5	C6	1.441237
N5	H34	1.009377
N5	C14	1.350569
C6	H24	1.093539
C6	C7	1.538880
C6	C8	1.531124
C7	H25	1.093013
C7	C11	1.525157
C7	C10	1.524222
C9	C12	1.514098
C9	H26	1.089974
C9	C13	1.523251
C10	H29	1.091629
C10	H27	1.090943
C10	H28	1.091610
C11	H30	1.091016
C11	H31	1.090870
C11	H32	1.092739
C12	C16	1.394020
C12	C15	1.388793
C13	H36	1.091327
C13	H35	1.090617
C13	H37	1.090052
C15	C18	1.389590
C15	H38	1.083936
C16	C19	1.385254
C16	H39	1.084710
C17	C19	1.394780
C17	C18	1.390766
C17	C21	1.499589
C18	H40	1.083889
C19	H41	1.084216
C20	C23	1.515652
C20	H42	1.092722
C20	C22	1.513334
C21	H45	1.089709
C21	H43	1.092431
C21	H44	1.090605
C22	H47	1.089990
C22	H48	1.091626
C22	H46	1.090822
C23	H50	1.089377
C23	H51	1.090816
C23	H49	1.091559

Solvation input


CPCM Dielectric	-0.04236446Eh
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	-1038.16554795	Eh
Nuclear Repulsion	2062.93712966	Eh
Electronic Energy	-3101.10267761	Eh
One Electron Energy	-5511.19534359	Eh
Two Electron Energy	2410.09266598	Eh
Potential Energy	-2071.56443712	Eh
Kinetic Energy	1033.39888917	Eh
Virial Ratio	2.00461260
Dispersion correction	-0.026508143	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.65465	-1.04191	-0.38726
y	8.68944	-7.04682	1.64262
z	9.52576	-6.89438	2.63138
μ [Debye]			7.94584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16554795	Eh
Final Single Point Energy	-1038.19205609
CPCM Dielectric	-0.04236446	Eh
Nuclear Repulsion	2062.93712966	Eh
Dispersion correction	-0.026508143	Eh

Report data

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