iprovalicarb_CONF138_octanol

Title:	iprovalicarb_CONF138_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399063
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_CONF138_octanol
O	0.884119	-0.980916	1.333750
O	1.806427	3.738198	0.484207
O	0.565623	2.782843	-1.138390
N	-0.598062	0.007244	-0.046129
N	2.091596	1.591476	0.051248
C	1.758092	0.301840	-0.519227
C	2.981864	-0.610723	-0.614957
C	0.644557	-0.310429	0.338330
C	-1.784588	-0.451897	0.647708
C	2.604583	-1.918006	-1.305514
C	4.117643	0.071612	-1.368101
C	-2.094842	-1.900028	0.331301
C	-2.954433	0.454523	0.286311
C	1.410896	2.711328	-0.265770
C	-2.590472	-2.745522	1.317164
C	-1.943786	-2.407419	-0.955273
C	-2.775396	-4.573543	-0.259312
C	-2.927011	-4.060025	1.026463
C	-2.278756	-3.722158	-1.243825
C	1.084332	4.983642	0.381555
C	-3.104759	-6.004007	-0.566033
C	2.026205	6.058422	0.879155
C	-0.193622	4.908564	1.193753
H	1.388320	0.472443	-1.533290
H	3.325456	-0.839351	0.399234
H	-1.606565	-0.364704	1.722441
H	3.468369	-2.581774	-1.362094
H	2.263175	-1.737479	-2.327733
H	1.816749	-2.462415	-0.783435
H	4.968298	-0.605120	-1.462836
H	3.810603	0.356731	-2.377353
H	4.474552	0.969014	-0.862917
H	-0.719629	0.562131	-0.879760
H	2.681530	1.603000	0.871321
H	-3.852787	0.140093	0.816194
H	-2.744943	1.489385	0.562593
H	-3.169440	0.420640	-0.783697
H	-2.714990	-2.374301	2.328460
H	-1.558577	-1.777198	-1.748472
H	-3.308572	-4.697503	1.815982
H	-2.150932	-4.091514	-2.255044
H	0.846439	5.173552	-0.667446
H	-2.262230	-6.660661	-0.336817
H	-3.953867	-6.356566	0.020126
H	-3.344297	-6.144019	-1.620197
H	2.933554	6.105595	0.275763
H	1.537287	7.030647	0.815014
H	2.310288	5.896218	1.920405
H	0.020121	4.732337	2.249589
H	-0.859344	4.120129	0.840767
H	-0.735853	5.851633	1.114786

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	1.223848
O2	C20	1.443291
O2	C14	1.331680
O3	C14	1.216991
N4	C9	1.449160
N4	H33	1.008771
N4	C8	1.338965
N5	C14	1.348303
N5	H34	1.010284
N5	C6	1.449078
C6	H24	1.092777
C6	C7	1.529560
C6	C8	1.533048
C7	H25	1.094947
C7	C10	1.525844
C7	C11	1.524074
C9	C12	1.514416
C9	H26	1.092861
C9	C13	1.523398
C10	H29	1.090702
C10	H28	1.092740
C10	H27	1.090832
C11	H31	1.092774
C11	H30	1.091125
C11	H32	1.089920
C12	C15	1.390121
C12	C16	1.391235
C13	H36	1.091401
C13	H37	1.091922
C13	H35	1.089349
C15	C18	1.387690
C15	H38	1.084449
C16	C19	1.387085
C16	H39	1.083849
C17	C18	1.392805
C17	C21	1.499595
C17	C19	1.393116
C18	H40	1.084116
C19	H41	1.084125
C20	C22	1.513236
C20	H42	1.092274
C20	C23	1.516070
C21	H43	1.092515
C21	H45	1.090066
C21	H44	1.090351
C22	H48	1.091428
C22	H47	1.090127
C22	H46	1.090683
C23	H49	1.091573
C23	H50	1.090603
C23	H51	1.090701

Solvation input


CPCM Dielectric	-0.03514307Eh
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	-1038.16553065	Eh
Nuclear Repulsion	2001.22595008	Eh
Electronic Energy	-3039.39148073	Eh
One Electron Energy	-5388.24431142	Eh
Two Electron Energy	2348.85283068	Eh
Potential Energy	-2071.56763069	Eh
Kinetic Energy	1033.40210004	Eh
Virial Ratio	2.00460946
Dispersion correction	-0.024483718	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.44629	-2.69974	-0.25344
y	3.67997	-2.83141	0.84856
z	-2.98056	2.57458	-0.40598
μ [Debye]			2.47627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16553065	Eh
Final Single Point Energy	-1038.19001437
CPCM Dielectric	-0.03514307	Eh
Nuclear Repulsion	2001.22595008	Eh
Dispersion correction	-0.024483718	Eh

Report data

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