iprovalicarb_CONF139_water

Title:	iprovalicarb_CONF139_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398968
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_CONF139_water
O	0.564639	-0.710159	1.307190
O	1.905251	3.698941	1.242677
O	0.268880	3.187320	-0.229486
N	-0.946153	0.020911	-0.200001
N	1.913169	1.710691	0.280203
C	1.382504	0.627027	-0.516359
C	2.491046	-0.352158	-0.917971
C	0.293404	-0.091794	0.280793
C	-2.096418	-0.634753	0.393532
C	1.910276	-1.501477	-1.735618
C	3.589293	0.355016	-1.702678
C	-2.153302	-2.108094	0.055555
C	-3.363708	0.073071	-0.065767
C	1.279354	2.892163	0.386059
C	-1.869887	-2.569434	-1.227275
C	-2.573266	-3.026482	1.008830
C	-2.436159	-4.837357	-0.590421
C	-2.007990	-3.912410	-1.542053
C	-2.716247	-4.370639	0.690052
C	1.401513	5.040649	1.427176
C	-2.566409	-6.290579	-0.934813
C	1.911414	5.947320	0.324857
C	1.868488	5.481224	2.797045
H	0.960049	1.047413	-1.432524
H	2.929534	-0.764165	-0.002580
H	-2.019831	-0.532217	1.478306
H	1.200324	-2.107135	-1.169882
H	2.706615	-2.169448	-2.065319
H	1.399191	-1.131884	-2.627694
H	4.094941	1.121984	-1.116746
H	4.347812	-0.363520	-2.015461
H	3.190083	0.827746	-2.602672
H	-1.083385	0.537181	-1.056613
H	2.700705	1.519429	0.882799
H	-4.238525	-0.398831	0.379606
H	-3.357776	1.121947	0.232687
H	-3.472039	0.021749	-1.150770
H	-1.542112	-1.878406	-1.995180
H	-2.799094	-2.688343	2.013753
H	-1.784008	-4.246956	-2.548350
H	-3.048626	-5.065852	1.451865
H	0.309963	5.015325	1.411790
H	-1.592792	-6.784518	-0.939032
H	-3.194794	-6.816726	-0.217133
H	-2.998260	-6.429414	-1.926032
H	3.001505	5.995946	0.328471
H	1.582851	5.620736	-0.661669
H	1.530952	6.957327	0.479379
H	1.486845	4.826280	3.580788
H	1.501349	6.487593	2.998192
H	2.957681	5.504356	2.862407

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	1.228590
O2	C20	1.444982
O2	C14	1.332829
O3	C14	1.219455
N4	H33	1.009530
N4	C8	1.334304
N4	C9	1.450960
N5	H34	1.009909
N5	C14	1.344917
N5	C6	1.445837
C6	H24	1.092955
C6	C7	1.532632
C6	C8	1.529148
C7	H25	1.095428
C7	C10	1.525377
C7	C11	1.523813
C9	C12	1.512679
C9	H26	1.092298
C9	C13	1.522496
C10	H29	1.092523
C10	H28	1.090433
C10	H27	1.091289
C11	H32	1.092168
C11	H31	1.090632
C11	H30	1.089604
C12	C16	1.388719
C12	C15	1.392412
C13	H36	1.090528
C13	H37	1.091605
C13	H35	1.089199
C15	C18	1.386269
C15	H38	1.083805
C16	H39	1.084069
C16	C19	1.388820
C17	C19	1.391361
C17	C21	1.499141
C17	C18	1.394439
C18	H40	1.083846
C19	H41	1.083585
C20	C23	1.512849
C20	C22	1.515638
C20	H42	1.091952
C21	H45	1.090085
C21	H43	1.091753
C21	H44	1.089387
C22	H46	1.091181
C22	H47	1.089883
C22	H48	1.090295
C23	H50	1.089968
C23	H51	1.091398
C23	H49	1.090347

Solvation input


CPCM Dielectric	-0.04832686Eh
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	-1038.15768173	Eh
Nuclear Repulsion	1988.08426639	Eh
Electronic Energy	-3026.24194812	Eh
One Electron Energy	-5362.36687160	Eh
Two Electron Energy	2336.12492348	Eh
Potential Energy	-2071.56574304	Eh
Kinetic Energy	1033.40806131	Eh
Virial Ratio	2.00459607
Dispersion correction	-0.024524636	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.99379	-4.93926	0.05453
y	3.61783	-3.21618	0.40164
z	-5.90568	4.78308	-1.12261
μ [Debye]			3.03373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.15768173	Eh
Final Single Point Energy	-1038.18220636
CPCM Dielectric	-0.04832686	Eh
Nuclear Repulsion	1988.08426639	Eh
Dispersion correction	-0.024524636	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License