iprovalicarb_CONF362_octanol

Title:	iprovalicarb_CONF362_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399022
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_CONF362_octanol
O	1.949703	-2.181461	-1.333620
O	0.438452	2.806153	0.296689
O	0.248419	1.568592	-1.582392
N	0.848172	-1.263310	0.418750
N	1.902574	1.193470	-0.078402
C	2.479379	0.081417	-0.792106
C	3.968082	-0.101945	-0.447787
C	1.719385	-1.232327	-0.593543
C	-0.033183	-2.375740	0.728128
C	4.771215	1.134087	-0.835013
C	4.209901	-0.485143	1.008613
C	-1.462864	-2.012950	0.386019
C	0.134770	-2.786112	2.184958
C	0.810555	1.840703	-0.540371
C	-2.147301	-2.683577	-0.620540
C	-2.118840	-0.978825	1.049572
C	-4.107411	-1.299925	-0.294820
C	-3.448971	-2.333686	-0.954524
C	-3.417575	-0.629473	0.713876
C	-0.712141	3.611681	-0.040773
C	-5.520196	-0.934419	-0.639989
C	-0.568941	4.893965	0.749942
C	-1.993902	2.872821	0.288591
H	2.420579	0.288825	-1.864117
H	4.310466	-0.930785	-1.072631
H	0.271336	-3.209924	0.096078
H	5.838385	0.951251	-0.700383
H	4.512344	2.002128	-0.225856
H	4.613009	1.402545	-1.881235
H	3.916260	0.303784	1.705430
H	3.680210	-1.395383	1.294387
H	5.272475	-0.669175	1.173487
H	0.738852	-0.427263	0.973794
H	2.323547	1.505760	0.784272
H	-0.519084	-3.624646	2.424644
H	1.163029	-3.093692	2.379203
H	-0.106917	-1.968726	2.866688
H	-1.657717	-3.487312	-1.158471
H	-1.615786	-0.427641	1.836723
H	-3.955555	-2.871700	-1.747670
H	-3.901330	0.184000	1.242728
H	-0.681135	3.842413	-1.108465
H	-5.739163	0.103312	-0.388262
H	-5.723821	-1.071850	-1.702138
H	-6.233321	-1.556195	-0.093634
H	0.364400	5.408039	0.516595
H	-1.387966	5.569124	0.501793
H	-0.602942	4.709886	1.825381
H	-2.042148	2.623051	1.350163
H	-2.101574	1.957005	-0.291140
H	-2.850134	3.507864	0.057218

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	1.225404
O2	C14	1.330873
O2	C20	1.444514
O3	C14	1.214845
N4	C9	1.452585
N4	H33	1.009455
N4	C8	1.335930
N5	C6	1.441783
N5	H34	1.009430
N5	C14	1.350863
C6	H24	1.093473
C6	C7	1.538965
C6	C8	1.530667
C7	H25	1.092992
C7	C11	1.525260
C7	C10	1.524054
C9	H26	1.089992
C9	C13	1.522815
C9	C12	1.514148
C10	H28	1.091596
C10	H29	1.091641
C10	H27	1.091057
C11	H31	1.091227
C11	H32	1.090924
C11	H30	1.092788
C12	C16	1.392847
C12	C15	1.389732
C13	H36	1.090712
C13	H37	1.091462
C13	H35	1.090006
C15	C18	1.388637
C15	H38	1.083998
C16	C19	1.386164
C16	H39	1.084654
C17	C19	1.393861
C17	C18	1.391910
C17	C21	1.499566
C18	H40	1.084051
C19	H41	1.084178
C20	C23	1.515687
C20	H42	1.092778
C20	C22	1.513271
C21	H44	1.090188
C21	H45	1.092546
C21	H43	1.090045
C22	H47	1.090055
C22	H48	1.091609
C22	H46	1.090802
C23	H50	1.089220
C23	H51	1.090847
C23	H49	1.091626

Solvation input


CPCM Dielectric	-0.04250564Eh
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	-1038.16575508	Eh
Nuclear Repulsion	2061.50191324	Eh
Electronic Energy	-3099.66766832	Eh
One Electron Energy	-5508.36717617	Eh
Two Electron Energy	2408.69950785	Eh
Potential Energy	-2071.56543333	Eh
Kinetic Energy	1033.39967825	Eh
Virial Ratio	2.00461204
Dispersion correction	-0.026415256	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.02479	-1.28465	-0.25986
y	8.83638	-7.18345	1.65293
z	9.20449	-6.61141	2.59308
μ [Debye]			7.84416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16575508	Eh
Final Single Point Energy	-1038.19217034
CPCM Dielectric	-0.04250564	Eh
Nuclear Repulsion	2061.50191324	Eh
Dispersion correction	-0.026415256	Eh

Report data

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