iprovalicarb_CONF224_octanol

Title:	iprovalicarb_CONF224_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399039
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_CONF224_octanol
O	0.427465	-0.400426	-1.646352
O	3.075186	3.139657	-0.873456
O	2.917926	2.328733	1.227410
N	0.181181	-1.509250	0.312219
N	1.407360	1.785730	-0.384829
C	0.638262	0.853687	0.396158
C	-0.713192	1.434689	0.872460
C	0.415200	-0.414614	-0.422303
C	-0.203088	-2.801071	-0.232000
C	-0.487001	2.654187	1.756759
C	-1.651941	1.766096	-0.281474
C	-1.686143	-3.043645	-0.053483
C	0.641487	-3.901675	0.396173
C	2.501640	2.410426	0.087254
C	-2.257238	-3.102601	1.216154
C	-2.514830	-3.215139	-1.155359
C	-4.448555	-3.511937	0.270235
C	-3.614865	-3.331860	1.373661
C	-3.875092	-3.446996	-0.995951
C	4.234861	3.928433	-0.539705
C	-5.910782	-3.795974	0.445555
C	3.812176	5.240126	0.092901
C	4.994891	4.129430	-1.833026
H	1.220103	0.598728	1.284516
H	-1.185979	0.660249	1.485994
H	0.011983	-2.769478	-1.299985
H	0.176226	2.433484	2.594982
H	-1.434677	3.000806	2.172176
H	-0.056170	3.486109	1.196046
H	-1.940734	0.885311	-0.856669
H	-2.571989	2.212345	0.098956
H	-1.206919	2.487085	-0.970783
H	0.197483	-1.420004	1.318542
H	1.184986	1.875456	-1.364714
H	0.372515	-4.871979	-0.020849
H	1.700865	-3.732014	0.200467
H	0.500439	-3.952887	1.477431
H	-1.641576	-2.968928	2.099157
H	-2.095411	-3.165950	-2.153798
H	-4.034324	-3.372381	2.372519
H	-4.498588	-3.575819	-1.873278
H	4.859511	3.366481	0.158548
H	-6.094835	-4.869287	0.534658
H	-6.306975	-3.327039	1.346521
H	-6.494721	-3.439386	-0.402974
H	4.694629	5.834173	0.333944
H	3.191260	5.825094	-0.588316
H	3.258240	5.088650	1.019784
H	5.284818	3.177225	-2.279033
H	5.907206	4.693211	-1.637471
H	4.407782	4.688782	-2.563645

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	1.224193
O2	C20	1.441667
O2	C14	1.335551
O3	C14	1.216521
N4	H33	1.010404
N4	C8	1.338849
N4	C9	1.453492
N5	H34	1.008799
N5	C6	1.438804
N5	C14	1.345569
C6	H24	1.092119
C6	C8	1.525851
C6	C7	1.546239
C7	H25	1.095312
C7	C10	1.523260
C7	C11	1.524022
C9	C12	1.513328
C9	H26	1.089883
C9	C13	1.522904
C10	H27	1.091420
C10	H29	1.091837
C10	H28	1.091240
C11	H32	1.092253
C11	H31	1.091033
C11	H30	1.090886
C12	C16	1.389339
C12	C15	1.393414
C13	H37	1.091621
C13	H35	1.089836
C13	H36	1.090581
C15	C18	1.385828
C15	H38	1.084713
C16	C19	1.389058
C16	H39	1.084072
C17	C21	1.499841
C17	C19	1.391511
C17	C18	1.394638
C18	H40	1.084115
C19	H41	1.083995
C20	C22	1.516374
C20	H42	1.092490
C20	C23	1.513514
C21	H44	1.090233
C21	H43	1.092619
C21	H45	1.090019
C22	H46	1.090741
C22	H48	1.090368
C22	H47	1.091687
C23	H50	1.090142
C23	H49	1.090722
C23	H51	1.091502

Solvation input


CPCM Dielectric	-0.03669568Eh
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	-1038.16621896	Eh
Nuclear Repulsion	1963.62370279	Eh
Electronic Energy	-3001.78992175	Eh
One Electron Energy	-5312.75927005	Eh
Two Electron Energy	2310.96934830	Eh
Potential Energy	-2071.56072879	Eh
Kinetic Energy	1033.39450983	Eh
Virial Ratio	2.00461751
Dispersion correction	-0.023931958	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.39283	1.48561	-0.90722
y	8.70587	-9.37674	-0.67087
z	3.53728	-2.66847	0.86881
μ [Debye]			3.61968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16621896	Eh
Final Single Point Energy	-1038.19015092
CPCM Dielectric	-0.03669568	Eh
Nuclear Repulsion	1963.62370279	Eh
Dispersion correction	-0.023931958	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License