iprovalicarb_CONF518_water

Title:	iprovalicarb_CONF518_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398909
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_CONF518_water
O	1.868154	-1.832477	-1.638141
O	-0.229320	2.304387	0.215193
O	0.057550	0.857539	-1.496931
N	1.208683	-1.551916	0.512831
N	1.682779	1.195321	0.035596
C	2.555966	0.180346	-0.515830
C	3.838427	0.080825	0.327459
C	1.832121	-1.165046	-0.609998
C	0.163300	-2.568387	0.557747
C	4.706660	-1.088038	-0.122777
C	4.635532	1.379082	0.256086
C	-1.177409	-1.874656	0.442199
C	0.307302	-3.420148	1.808456
C	0.463446	1.415688	-0.490737
C	-1.686289	-1.117190	1.492982
C	-1.885013	-1.896557	-0.755722
C	-3.570934	-0.410997	0.145741
C	-2.865676	-0.401396	1.346358
C	-3.062215	-1.176727	-0.901719
C	-1.548419	2.677966	-0.249752
C	-4.826635	0.391059	-0.022316
C	-1.448276	3.687102	-1.375898
C	-2.278655	3.232737	0.953157
H	2.839959	0.445597	-1.538831
H	3.542543	-0.089994	1.368961
H	0.297901	-3.210034	-0.312390
H	5.637114	-1.096561	0.445365
H	4.967232	-1.006709	-1.179878
H	4.229771	-2.055697	0.035018
H	4.079921	2.243113	0.621480
H	5.537309	1.298446	0.863930
H	4.944282	1.588870	-0.770089
H	1.181121	-0.880280	1.268349
H	1.935051	1.640395	0.905885
H	-0.484671	-4.167469	1.849619
H	1.263556	-3.942939	1.805293
H	0.254101	-2.823246	2.719981
H	-1.158271	-1.069010	2.438484
H	-1.506150	-2.475358	-1.590080
H	-3.236900	0.185679	2.178166
H	-3.588261	-1.204129	-1.849080
H	-2.063915	1.780285	-0.598177
H	-5.026623	1.006012	0.854677
H	-4.762455	1.053920	-0.886724
H	-5.694333	-0.252569	-0.179463
H	-0.936145	4.594043	-1.050115
H	-0.925678	3.287675	-2.244456
H	-2.451325	3.967840	-1.699207
H	-2.318793	2.510505	1.769167
H	-3.304275	3.472332	0.671995
H	-1.810741	4.147533	1.321336

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	1.226312
O2	C14	1.329680
O2	C20	1.447673
O3	C14	1.220126
N4	H33	1.011268
N4	C9	1.458786
N4	C8	1.341301
N5	C6	1.447999
N5	C14	1.346240
N5	H34	1.009522
C6	H24	1.094322
C6	C7	1.538098
C6	C8	1.530653
C7	C11	1.525104
C7	H25	1.096108
C7	C10	1.524067
C9	C13	1.520035
C9	H26	1.089480
C9	C12	1.513973
C10	H27	1.090231
C10	H29	1.090269
C10	H28	1.091776
C11	H30	1.090305
C11	H31	1.090494
C11	H32	1.091958
C12	C15	1.391711
C12	C16	1.391473
C13	H36	1.089836
C13	H37	1.090871
C13	H35	1.089681
C15	H38	1.084020
C15	C18	1.387376
C16	C19	1.387543
C16	H39	1.083836
C17	C21	1.499441
C17	C19	1.393668
C17	C18	1.392466
C18	H40	1.083683
C19	H41	1.083959
C20	C23	1.512615
C20	C22	1.515450
C20	H42	1.092230
C21	H43	1.089623
C21	H44	1.091194
C21	H45	1.091720
C22	H46	1.091309
C22	H47	1.089515
C22	H48	1.090619
C23	H49	1.090460
C23	H51	1.091490
C23	H50	1.090117

Solvation input


CPCM Dielectric	-0.05912248Eh
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	-1038.15515872	Eh
Nuclear Repulsion	2134.07587719	Eh
Electronic Energy	-3172.23103591	Eh
One Electron Energy	-5654.34140832	Eh
Two Electron Energy	2482.11037240	Eh
Potential Energy	-2071.55567345	Eh
Kinetic Energy	1033.40051473	Eh
Virial Ratio	2.00460097
Dispersion correction	-0.029814473	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.48618	-1.69836	-0.21218
y	8.38152	-6.72254	1.65898
z	7.08648	-3.83177	3.25471
μ [Debye]			9.30116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.15515872	Eh
Final Single Point Energy	-1038.1849732
CPCM Dielectric	-0.05912248	Eh
Nuclear Repulsion	2134.07587719	Eh
Dispersion correction	-0.029814473	Eh

Report data

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