iprovalicarb_CONF68_octanol

Title:	iprovalicarb_CONF68_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398972
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_CONF68_octanol
O	1.951904	-0.965641	1.428337
O	1.450512	3.570751	0.795242
O	0.121753	2.393717	-0.600173
N	0.081842	-0.873131	0.159802
N	2.170899	1.635063	0.020369
C	2.050004	0.328952	-0.593294
C	3.419971	-0.207068	-1.014596
C	1.361765	-0.584031	0.424541
C	-0.800338	-1.526189	1.117912
C	3.276623	-1.585581	-1.649632
C	4.104000	0.754922	-1.979230
C	-1.899846	-2.263741	0.391420
C	-1.356017	-0.516823	2.119799
C	1.156820	2.523450	0.025030
C	-2.040273	-3.639875	0.532051
C	-2.818303	-1.588327	-0.408503
C	-3.988283	-3.649931	-0.904987
C	-3.069904	-4.320892	-0.101765
C	-3.842207	-2.271605	-1.047798
C	0.498508	4.650496	0.887379
C	-5.084595	-4.393032	-1.608870
C	0.685398	5.605137	-0.274943
C	0.737184	5.313993	2.226505
H	1.435651	0.430379	-1.491322
H	4.040996	-0.303579	-0.117396
H	-0.200492	-2.259119	1.659484
H	2.644348	-1.547759	-2.539824
H	2.848919	-2.321249	-0.966902
H	4.251914	-1.965286	-1.956687
H	4.291716	1.730758	-1.531037
H	5.067859	0.353728	-2.296434
H	3.500729	0.911487	-2.876824
H	-0.346309	-0.433391	-0.641676
H	2.932375	1.775166	0.669385
H	-2.005144	-1.010077	2.844086
H	-0.547135	-0.034377	2.669956
H	-1.935556	0.260797	1.619857
H	-1.341201	-4.189058	1.152209
H	-2.747913	-0.513099	-0.533944
H	-3.159070	-5.392823	0.033283
H	-4.544268	-1.720517	-1.662771
H	-0.512088	4.236156	0.868034
H	-5.918043	-3.737816	-1.861198
H	-4.725365	-4.834016	-2.541574
H	-5.471936	-5.209226	-0.998408
H	1.687054	6.038676	-0.272453
H	0.523659	5.115819	-1.235742
H	-0.033055	6.422418	-0.199645
H	0.023036	6.126239	2.363502
H	1.740800	5.737827	2.293781
H	0.601373	4.612592	3.050702

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	1.225356
O2	C20	1.442446
O2	C14	1.332787
O3	C14	1.216172
N4	C9	1.456949
N4	H33	1.009481
N4	C8	1.338607
N5	H34	1.010295
N5	C14	1.348187
N5	C6	1.448145
C6	C7	1.530236
C6	C8	1.530751
C6	H24	1.092781
C7	H25	1.095424
C7	C11	1.524414
C7	C10	1.524506
C9	C13	1.526885
C9	C12	1.510196
C9	H26	1.091010
C10	H27	1.092540
C10	H29	1.090711
C10	H28	1.090990
C11	H32	1.092760
C11	H31	1.091146
C11	H30	1.090124
C12	C15	1.390411
C12	C16	1.392704
C13	H36	1.090741
C13	H37	1.091101
C13	H35	1.090531
C15	C18	1.387677
C15	H38	1.083928
C16	H39	1.084807
C16	C19	1.387064
C17	C18	1.392399
C17	C19	1.393383
C17	C21	1.499850
C18	H40	1.084078
C19	H41	1.083872
C20	C23	1.513424
C20	C22	1.515671
C20	H42	1.092408
C21	H44	1.092451
C21	H43	1.089777
C21	H45	1.090353
C22	H46	1.091456
C22	H47	1.090287
C22	H48	1.090776
C23	H50	1.091516
C23	H51	1.090738
C23	H49	1.090192

Solvation input


CPCM Dielectric	-0.03369110Eh
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	-1038.16551503	Eh
Nuclear Repulsion	1980.28460343	Eh
Electronic Energy	-3018.45011846	Eh
One Electron Energy	-5346.14298995	Eh
Two Electron Energy	2327.69287148	Eh
Potential Energy	-2071.55804331	Eh
Kinetic Energy	1033.39252828	Eh
Virial Ratio	2.00461875
Dispersion correction	-0.023738363	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.14751	-2.72119	-0.57368
y	6.98648	-6.49612	0.49036
z	-4.33051	3.65567	-0.67484
μ [Debye]			2.57334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16551503	Eh
Final Single Point Energy	-1038.18925339
CPCM Dielectric	-0.0336911	Eh
Nuclear Repulsion	1980.28460343	Eh
Dispersion correction	-0.023738363	Eh

Report data

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