iprovalicarb_CONF262_octanol

Title:	iprovalicarb_CONF262_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399028
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_CONF262_octanol
O	-0.846746	0.148544	-0.991688
O	1.474144	3.908960	-0.564154
O	3.178419	2.429019	-0.488048
N	0.510805	-1.645289	-0.879500
N	1.033357	1.820361	-0.031327
C	1.263781	0.412020	0.143634
C	1.248213	-0.023190	1.627225
C	0.208151	-0.362620	-0.641782
C	-0.452410	-2.583559	-1.429734
C	2.362987	0.664049	2.404029
C	-0.103819	0.211628	2.290237
C	-1.568814	-2.867137	-0.447158
C	0.273183	-3.855674	-1.842894
C	1.996540	2.694587	-0.375344
C	-2.899068	-2.762539	-0.833332
C	-1.290595	-3.249430	0.861667
C	-3.652512	-3.408862	1.373869
C	-3.925154	-3.033505	0.061166
C	-2.316511	-3.515400	1.756011
C	2.330971	4.974532	-1.018670
C	-4.761404	-3.657789	2.352513
C	1.633895	6.262494	-0.634958
C	2.555574	4.867626	-2.514635
H	2.248510	0.172877	-0.265390
H	1.451872	-1.098980	1.638513
H	-0.890215	-2.133920	-2.324473
H	3.340492	0.491074	1.950853
H	2.402749	0.281297	3.425219
H	2.206188	1.742338	2.468570
H	-0.376926	1.269028	2.285212
H	-0.912222	-0.344736	1.813453
H	-0.071582	-0.107920	3.332956
H	1.388008	-2.010980	-0.538784
H	0.075979	2.139405	-0.030160
H	-0.427452	-4.560269	-2.289013
H	1.048508	-3.641028	-2.579851
H	0.739808	-4.346634	-0.986589
H	-3.140136	-2.462065	-1.846776
H	-0.263217	-3.337811	1.197077
H	-4.954192	-2.940594	-0.267125
H	-2.073387	-3.809827	2.770607
H	3.288022	4.913455	-0.494843
H	-5.602921	-4.171428	1.886703
H	-4.425425	-4.261354	3.195539
H	-5.145351	-2.719311	2.759131
H	2.246085	7.113849	-0.932644
H	0.666457	6.358100	-1.131471
H	1.477368	6.328340	0.442409
H	3.057214	3.939884	-2.790069
H	3.185380	5.691687	-2.852216
H	1.611072	4.924504	-3.059027

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	1.223328
O2	C14	1.335383
O2	C20	1.440896
O3	C14	1.216580
N4	H33	1.009605
N4	C8	1.339160
N4	C9	1.452891
N5	C6	1.437752
N5	C14	1.345489
N5	H34	1.009140
C6	C7	1.546186
C6	H24	1.092786
C6	C8	1.526860
C7	C10	1.522643
C7	H25	1.094956
C7	C11	1.524046
C9	C12	1.514011
C9	H26	1.092889
C9	C13	1.521665
C10	H27	1.091240
C10	H28	1.091288
C10	H29	1.091540
C11	H30	1.092111
C11	H32	1.091061
C11	H31	1.091045
C12	C15	1.389117
C12	C16	1.391609
C13	H35	1.089204
C13	H36	1.091012
C13	H37	1.091805
C15	H38	1.084190
C15	C18	1.387949
C16	H39	1.084351
C16	C19	1.386757
C17	C19	1.393658
C17	C21	1.499783
C17	C18	1.392270
C18	H40	1.084125
C19	H41	1.084067
C20	C23	1.516505
C20	C22	1.513934
C20	H42	1.092736
C21	H44	1.089892
C21	H43	1.090392
C21	H45	1.092472
C22	H46	1.090045
C22	H48	1.090668
C22	H47	1.091605
C23	H50	1.090731
C23	H49	1.090051
C23	H51	1.091642

Solvation input


CPCM Dielectric	-0.03853174Eh
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	-1038.16688161	Eh
Nuclear Repulsion	1993.69575034	Eh
Electronic Energy	-3031.86263196	Eh
One Electron Energy	-5373.21188831	Eh
Two Electron Energy	2341.34925635	Eh
Potential Energy	-2071.56947813	Eh
Kinetic Energy	1033.40259652	Eh
Virial Ratio	2.00461029
Dispersion correction	-0.025216686	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.12817	-2.03564	0.09253
y	3.40460	-4.65962	-1.25502
z	6.40647	-5.84262	0.56386
μ [Debye]			3.50508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16688161	Eh
Final Single Point Energy	-1038.1920983
CPCM Dielectric	-0.03853174	Eh
Nuclear Repulsion	1993.69575034	Eh
Dispersion correction	-0.025216686	Eh

Report data

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