iprovalicarb_CONF183_octanol

Title:	iprovalicarb_CONF183_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399055
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_CONF183_octanol
O	1.013445	-1.229256	-0.258437
O	3.165662	2.916135	0.768839
O	0.991292	3.499368	0.918123
N	-0.735223	-0.596954	1.020633
N	1.647477	1.553573	-0.060191
C	0.333665	1.059620	-0.399395
C	0.063709	1.091937	-1.912075
C	0.231681	-0.368047	0.126630
C	-1.028050	-1.919471	1.548271
C	-1.305076	0.496215	-2.224967
C	0.169413	2.511681	-2.452987
C	-1.797040	-2.750048	0.543103
C	-1.777604	-1.780684	2.865077
C	1.860871	2.723900	0.568040
C	-3.001146	-2.294343	0.015280
C	-1.323331	-3.989464	0.129093
C	-3.245052	-4.308074	-1.307729
C	-3.713031	-3.062789	-0.893947
C	-2.037754	-4.758207	-0.778683
C	3.599425	4.158959	1.356585
C	-4.005777	-5.138422	-2.298260
C	3.708720	5.227196	0.287002
C	4.925378	3.871641	2.026868
H	-0.400289	1.698229	0.095784
H	0.827889	0.477362	-2.400555
H	-0.075777	-2.415501	1.747816
H	-1.372477	-0.562554	-1.968898
H	-1.520976	0.576673	-3.291319
H	-2.100391	1.020830	-1.689805
H	-0.007849	2.520079	-3.529676
H	-0.570506	3.170650	-1.992932
H	1.156089	2.945713	-2.287417
H	-1.357695	0.159205	1.264133
H	2.444506	1.000126	-0.340006
H	-1.983400	-2.764197	3.285840
H	-1.187215	-1.220826	3.591849
H	-2.732904	-1.268701	2.733624
H	-3.394276	-1.327608	0.310037
H	-0.384319	-4.362891	0.521683
H	-4.649031	-2.685534	-1.289493
H	-1.644731	-5.721211	-1.085082
H	2.876492	4.468017	2.114591
H	-4.211432	-6.137177	-1.909468
H	-4.960294	-4.680742	-2.556554
H	-3.442081	-5.268837	-3.224122
H	4.427827	4.943049	-0.483516
H	2.749558	5.424927	-0.192830
H	4.048588	6.162527	0.733459
H	4.826793	3.102800	2.794274
H	5.292808	4.776131	2.512048
H	5.680335	3.548510	1.307816

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	1.225199
O2	C20	1.441599
O2	C14	1.334074
O3	C14	1.216584
N4	H33	1.009227
N4	C9	1.453685
N4	C8	1.336616
N5	C14	1.345316
N5	C6	1.444005
N5	H34	1.009879
C6	H24	1.091656
C6	C7	1.536919
C6	C8	1.524905
C7	C11	1.522968
C7	H25	1.095576
C7	C10	1.525240
C9	C13	1.521536
C9	C12	1.513792
C9	H26	1.092102
C10	H27	1.091378
C10	H28	1.090960
C10	H29	1.092770
C11	H30	1.091216
C11	H32	1.090563
C11	H31	1.092415
C12	C15	1.391451
C12	C16	1.389948
C13	H37	1.091790
C13	H36	1.090962
C13	H35	1.089354
C15	H38	1.084440
C15	C18	1.387077
C16	C19	1.387596
C16	H39	1.084121
C17	C21	1.499777
C17	C18	1.393181
C17	C19	1.392867
C18	H40	1.083916
C19	H41	1.084308
C20	H42	1.092118
C20	C23	1.513269
C20	C22	1.515613
C21	H45	1.091779
C21	H44	1.089628
C21	H43	1.091313
C22	H48	1.090724
C22	H46	1.091583
C22	H47	1.090563
C23	H51	1.091517
C23	H49	1.090755
C23	H50	1.090186

Solvation input


CPCM Dielectric	-0.03760294Eh
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	-1038.16704175	Eh
Nuclear Repulsion	1977.33485478	Eh
Electronic Energy	-3015.50189653	Eh
One Electron Energy	-5340.40051432	Eh
Two Electron Energy	2324.89861779	Eh
Potential Energy	-2071.57384071	Eh
Kinetic Energy	1033.40679896	Eh
Virial Ratio	2.00460636
Dispersion correction	-0.024737349	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.95764	0.18743	-0.77021
y	7.75343	-7.70112	0.05231
z	-4.66393	5.00108	0.33715
μ [Debye]			2.14120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16704175	Eh
Final Single Point Energy	-1038.1917791
CPCM Dielectric	-0.03760294	Eh
Nuclear Repulsion	1977.33485478	Eh
Dispersion correction	-0.024737349	Eh

Report data

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