iprovalicarb_CONF106_octanol

Title:	iprovalicarb_CONF106_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399065
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_CONF106_octanol
O	1.472929	-0.690017	-1.962656
O	0.177786	1.853843	-0.066679
O	0.394835	2.278391	2.141118
N	1.082692	-1.272993	0.186450
N	2.016835	1.208490	0.971540
C	2.514704	0.644423	-0.264555
C	3.989219	0.224595	-0.098013
C	1.629220	-0.501087	-0.763731
C	0.105327	-2.313342	-0.071942
C	4.204758	-0.936082	0.868399
C	4.633101	-0.074367	-1.446449
C	-1.305388	-1.765223	-0.024864
C	0.295299	-3.449093	0.925192
C	0.820161	1.823882	1.097218
C	-2.207367	-2.036872	-1.044636
C	-1.738571	-0.989461	1.049437
C	-3.944946	-0.774953	0.073356
C	-3.508036	-1.548912	-0.996486
C	-3.035169	-0.504366	1.096104
C	-1.117800	2.482778	-0.153864
C	-5.349322	-0.252748	0.139818
C	-1.763974	1.923259	-1.403232
C	-0.971329	3.990138	-0.210823
H	2.487786	1.403278	-1.051457
H	4.489833	1.107639	0.315339
H	0.293222	-2.698207	-1.075089
H	5.272349	-1.078840	1.040374
H	3.812358	-1.873560	0.471142
H	3.747272	-0.771154	1.846013
H	4.503800	0.750948	-2.148772
H	5.704788	-0.231983	-1.320816
H	4.225093	-0.974673	-1.907784
H	1.233662	-1.017969	1.151154
H	2.599798	1.194576	1.794848
H	-0.416175	-4.250455	0.728148
H	1.301507	-3.864520	0.853688
H	0.137644	-3.110877	1.951600
H	-1.891481	-2.630044	-1.895565
H	-1.060565	-0.748442	1.861182
H	-4.187613	-1.767852	-1.812172
H	-3.344855	0.101276	1.940570
H	-1.708515	2.197627	0.719867
H	-5.379228	0.771151	0.514542
H	-5.830425	-0.265325	-0.837998
H	-5.963718	-0.855920	0.812387
H	-1.221636	2.223835	-2.302153
H	-1.811469	0.834038	-1.381075
H	-2.784342	2.297604	-1.488142
H	-0.369467	4.294687	-1.069043
H	-0.517869	4.396610	0.692821
H	-1.956048	4.447702	-0.316158

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	1.223741
O2	C14	1.329737
O2	C20	1.442811
O3	C14	1.215404
N4	C9	1.450633
N4	C8	1.340662
N4	H33	1.009199
N5	H34	1.008898
N5	C14	1.351492
N5	C6	1.447058
C6	C8	1.531487
C6	H24	1.093527
C6	C7	1.542137
C7	C11	1.523890
C7	H25	1.096011
C7	C10	1.525641
C9	H26	1.090747
C9	C13	1.523252
C9	C12	1.514189
C10	H29	1.091890
C10	H27	1.090736
C10	H28	1.091172
C11	H30	1.091385
C11	H31	1.090477
C11	H32	1.090803
C12	C15	1.388270
C12	C16	1.394122
C13	H37	1.092135
C13	H36	1.090939
C13	H35	1.089588
C15	H38	1.084305
C15	C18	1.390023
C16	H39	1.084764
C16	C19	1.385158
C17	C21	1.499796
C17	C19	1.395323
C17	C18	1.390850
C18	H40	1.084022
C19	H41	1.084357
C20	C23	1.515530
C20	H42	1.092548
C20	C22	1.513778
C21	H43	1.090725
C21	H45	1.092542
C21	H44	1.089836
C22	H46	1.092033
C22	H48	1.090181
C22	H47	1.090481
C23	H50	1.089687
C23	H49	1.091572
C23	H51	1.090932

Solvation input


CPCM Dielectric	-0.04009147Eh
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	-1038.16326771	Eh
Nuclear Repulsion	2136.21236575	Eh
Electronic Energy	-3174.37563346	Eh
One Electron Energy	-5657.87551839	Eh
Two Electron Energy	2483.49988492	Eh
Potential Energy	-2071.55373212	Eh
Kinetic Energy	1033.39046441	Eh
Virial Ratio	2.00461859
Dispersion correction	-0.030335561	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.62082	-1.33831	0.28252
y	-0.49758	-0.02117	-0.51875
z	-1.89457	2.80861	0.91404
μ [Debye]			2.76624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16326771	Eh
Final Single Point Energy	-1038.19360327
CPCM Dielectric	-0.04009147	Eh
Nuclear Repulsion	2136.21236575	Eh
Dispersion correction	-0.030335561	Eh

Report data

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