iprovalicarb_CONF531_octanol

Title:	iprovalicarb_CONF531_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398978
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_CONF531_octanol
O	2.246875	-1.570362	-1.726120
O	0.280181	2.994105	0.246148
O	0.367671	1.621991	-1.548257
N	0.916081	-1.173492	0.058070
N	1.835863	1.424239	0.163854
C	2.657789	0.436448	-0.497418
C	3.926622	0.180478	0.342708
C	1.906610	-0.862703	-0.785271
C	0.113932	-2.382585	-0.029556
C	3.642488	-0.476674	1.690132
C	4.973479	-0.611854	-0.430185
C	-1.349697	-2.005550	0.081786
C	0.591877	-3.417609	0.977702
C	0.787802	1.991981	-0.469624
C	-1.907232	-1.188579	-0.902829
C	-2.168943	-2.425911	1.120108
C	-4.060956	-1.223129	0.200139
C	-3.235408	-0.807048	-0.845997
C	-3.504711	-2.040100	1.176234
C	-0.944240	3.617946	-0.196356
C	-5.491114	-0.778963	0.270924
C	-0.917165	5.033882	0.336669
C	-2.133368	2.826336	0.310843
H	2.979269	0.817115	-1.472262
H	4.347491	1.174546	0.531388
H	0.272853	-2.788890	-1.030392
H	4.553448	-0.502712	2.289575
H	3.302227	-1.507330	1.575096
H	2.892280	0.057058	2.276505
H	4.679670	-1.651322	-0.577055
H	5.170473	-0.175897	-1.410571
H	5.914117	-0.616802	0.122105
H	0.713817	-0.538971	0.816845
H	2.173586	1.851391	1.014005
H	0.009819	-4.336997	0.906813
H	1.632717	-3.671914	0.776532
H	0.528968	-3.050463	2.003205
H	-1.293957	-0.850234	-1.730243
H	-1.780818	-3.065121	1.902816
H	-3.640301	-0.175579	-1.628760
H	-4.119566	-2.386758	1.998864
H	-0.957691	3.645283	-1.287687
H	-5.566004	0.252919	0.621452
H	-5.972626	-0.818322	-0.706751
H	-6.071361	-1.397331	0.955227
H	-1.823658	5.556345	0.030782
H	-0.872655	5.054067	1.426857
H	-0.066242	5.592330	-0.055045
H	-2.147682	2.789558	1.401725
H	-2.134683	1.803695	-0.068219
H	-3.059751	3.297421	-0.020007

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	1.225463
O2	C14	1.332014
O2	C20	1.443674
O3	C14	1.215258
N4	C9	1.453626
N4	C8	1.337521
N4	H33	1.009588
N5	C6	1.445190
N5	C14	1.349836
N5	H34	1.009590
C6	H24	1.094796
C6	C7	1.543136
C6	C8	1.528045
C7	C10	1.525822
C7	H25	1.095857
C7	C11	1.523504
C9	H26	1.091793
C9	C13	1.521274
C9	C12	1.515507
C10	H27	1.090806
C10	H29	1.091565
C10	H28	1.091450
C11	H32	1.090802
C11	H30	1.090132
C11	H31	1.090881
C12	C15	1.395619
C12	C16	1.387797
C13	H37	1.091059
C13	H36	1.090178
C13	H35	1.090455
C15	H38	1.084065
C15	C18	1.383057
C16	C19	1.391501
C16	H39	1.082526
C17	C21	1.499215
C17	C18	1.396085
C17	C19	1.389105
C18	H40	1.084163
C19	H41	1.083946
C20	H42	1.091756
C20	C23	1.515890
C20	C22	1.513183
C21	H43	1.092364
C21	H44	1.090528
C21	H45	1.089650
C22	H46	1.090075
C22	H47	1.091283
C22	H48	1.090584
C23	H49	1.091596
C23	H50	1.090635
C23	H51	1.090673

Solvation input


CPCM Dielectric	-0.03973340Eh
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	-1038.16390139	Eh
Nuclear Repulsion	2068.92672716	Eh
Electronic Energy	-3107.09062856	Eh
One Electron Energy	-5523.44874144	Eh
Two Electron Energy	2416.35811288	Eh
Potential Energy	-2071.56046089	Eh
Kinetic Energy	1033.39655950	Eh
Virial Ratio	2.00461327
Dispersion correction	-0.027080916	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.18317	-0.33213	-0.51531
y	3.56041	-2.20535	1.35506
z	10.48301	-7.56981	2.91320
μ [Debye]			8.27099

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16390139	Eh
Final Single Point Energy	-1038.19098231
CPCM Dielectric	-0.0397334	Eh
Nuclear Repulsion	2068.92672716	Eh
Dispersion correction	-0.027080916	Eh

Report data

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