iprovalicarb_CONF347_water

Title:	iprovalicarb_CONF347_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398942
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_CONF347_water
O	1.577778	-1.964850	-1.602176
O	0.495037	2.854474	0.449105
O	0.086959	1.565923	-1.363184
N	0.919734	-1.261345	0.441815
N	1.928119	1.253818	-0.085109
C	2.415176	0.149461	-0.873732
C	3.903831	-0.130075	-0.598205
C	1.581058	-1.120346	-0.708932
C	-0.002331	-2.349115	0.721863
C	4.755705	1.079196	-0.968681
C	4.191379	-0.587307	0.827504
C	-1.407876	-2.001981	0.282077
C	0.042571	-2.683928	2.206803
C	0.775151	1.873664	-0.405214
C	-2.016514	-0.826089	0.716587
C	-2.139849	-2.863075	-0.524202
C	-4.063753	-1.394875	-0.444953
C	-3.322154	-0.531240	0.361463
C	-3.449667	-2.564212	-0.881724
C	-0.678920	3.668992	0.219946
C	-5.468163	-1.052960	-0.843825
C	-0.460548	4.938090	1.013898
C	-1.938174	2.938630	0.641485
H	2.335294	0.409522	-1.932704
H	4.173144	-0.946056	-1.274094
H	0.334096	-3.222247	0.161557
H	4.542971	1.423965	-1.981867
H	5.814262	0.821945	-0.921678
H	4.596754	1.917574	-0.288277
H	3.904054	0.158263	1.572359
H	3.685223	-1.520132	1.075234
H	5.261084	-0.759976	0.950195
H	0.953779	-0.505615	1.111104
H	2.454159	1.570846	0.716005
H	-0.651586	-3.493029	2.430010
H	1.041435	-3.003129	2.505297
H	-0.239600	-1.823724	2.816795
H	-1.473139	-0.131542	1.348270
H	-1.687587	-3.783503	-0.875112
H	-3.776139	0.385441	0.720298
H	-3.999854	-3.254439	-1.510440
H	-0.731718	3.914947	-0.843392
H	-6.028875	-1.938950	-1.139603
H	-6.007765	-0.568089	-0.030182
H	-5.479861	-0.362884	-1.690130
H	0.449179	5.454003	0.706156
H	-1.297731	5.615580	0.848815
H	-0.400686	4.735389	2.084398
H	-2.126732	2.057858	0.031407
H	-2.795259	3.602997	0.527722
H	-1.887713	2.635349	1.688654

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	1.229261
O2	C14	1.330531
O2	C20	1.447110
O3	C14	1.219024
N4	C9	1.453229
N4	C8	1.334709
N4	H33	1.010067
N5	C6	1.441789
N5	H34	1.009459
N5	C14	1.347595
C6	H24	1.093359
C6	C8	1.528176
C6	C7	1.539529
C7	C11	1.524595
C7	H25	1.093243
C7	C10	1.524886
C9	H26	1.090635
C9	C13	1.522880
C9	C12	1.513100
C10	H29	1.091372
C10	H27	1.091177
C10	H28	1.090381
C11	H32	1.090475
C11	H31	1.089829
C11	H30	1.092355
C12	C15	1.393543
C12	C16	1.388291
C13	H36	1.090283
C13	H37	1.091633
C13	H35	1.089183
C15	C18	1.384827
C15	H38	1.084747
C16	C19	1.390239
C16	H39	1.083913
C17	C18	1.395042
C17	C19	1.391122
C17	C21	1.499457
C18	H40	1.084052
C19	H41	1.083699
C20	C23	1.515534
C20	H42	1.092689
C20	C22	1.512830
C21	H43	1.089431
C21	H44	1.090085
C21	H45	1.092050
C22	H47	1.089551
C22	H48	1.091165
C22	H46	1.090172
C23	H49	1.087892
C23	H50	1.090376
C23	H51	1.091370

Solvation input


CPCM Dielectric	-0.05712708Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1038.15679830	Eh
Nuclear Repulsion	2070.05648432	Eh
Electronic Energy	-3108.21328262	Eh
One Electron Energy	-5525.89541114	Eh
Two Electron Energy	2417.68212852	Eh
Potential Energy	-2071.55992181	Eh
Kinetic Energy	1033.40312351	Eh
Virial Ratio	2.00460002
Dispersion correction	-0.026880488	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.94048	-1.57904	0.36144
y	8.26098	-6.61931	1.64167
z	9.66227	-6.63070	3.03157
μ [Debye]			8.81097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.1567983	Eh
Final Single Point Energy	-1038.18367879
CPCM Dielectric	-0.05712708	Eh
Nuclear Repulsion	2070.05648432	Eh
Dispersion correction	-0.026880488	Eh

Report data

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