iprovalicarb_CONF249_water

Title:	iprovalicarb_CONF249_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398947
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_CONF249_water
O	0.073846	-0.510220	-1.545256
O	2.600498	3.439187	-1.123755
O	2.548138	2.825269	1.050162
N	0.711874	-1.673442	0.279866
N	1.432202	1.657033	-0.546020
C	0.787453	0.743929	0.369823
C	-0.487487	1.341799	1.007848
C	0.489068	-0.539107	-0.389699
C	0.276130	-2.977232	-0.204514
C	-1.572581	1.696674	-0.001107
C	-1.040924	0.441296	2.104858
C	-1.210621	-3.154441	0.016056
C	1.104892	-4.065824	0.458111
C	2.213855	2.660265	-0.111361
C	-1.734746	-3.260042	1.304316
C	-2.091820	-3.182650	-1.055951
C	-3.987119	-3.425961	0.430824
C	-3.097350	-3.394385	1.506289
C	-3.460774	-3.319008	-0.851220
C	3.410548	4.600078	-0.835622
C	-5.460260	-3.578980	0.664120
C	2.530213	5.751317	-0.393427
C	4.173622	4.911626	-2.104419
H	1.488388	0.525284	1.177906
H	-0.152184	2.269733	1.480837
H	0.471091	-3.008089	-1.277402
H	-2.348550	2.286977	0.487315
H	-2.055072	0.809682	-0.413135
H	-1.192917	2.292246	-0.831956
H	-0.270542	0.157692	2.824420
H	-1.827457	0.958829	2.654991
H	-1.478958	-0.474195	1.703246
H	0.973818	-1.608759	1.253877
H	1.110047	1.670233	-1.502630
H	0.788855	-5.044883	0.101220
H	2.161574	-3.945981	0.219129
H	0.999480	-4.054211	1.544068
H	-1.075084	-3.231552	2.164085
H	-1.709896	-3.100641	-2.066734
H	-3.479290	-3.474854	2.517489
H	-4.126958	-3.336750	-1.705660
H	4.120621	4.350114	-0.045155
H	-5.833194	-2.827522	1.361370
H	-6.024720	-3.483764	-0.262549
H	-5.693629	-4.554230	1.094946
H	3.148737	6.623138	-0.179158
H	1.822984	6.027558	-1.176907
H	1.970132	5.516522	0.511428
H	4.799650	4.073410	-2.411483
H	4.826647	5.766716	-1.932364
H	3.502328	5.164211	-2.926837

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	1.228233
O2	C14	1.334599
O2	C20	1.444600
O3	C14	1.219880
N4	C9	1.457520
N4	H33	1.010691
N4	C8	1.335918
N5	C14	1.344018
N5	H34	1.009485
N5	C6	1.445070
C6	H24	1.091840
C6	C8	1.520555
C6	C7	1.545961
C7	C10	1.523600
C7	C11	1.523361
C7	H25	1.094170
C9	H26	1.090894
C9	C13	1.520181
C9	C12	1.513434
C10	H29	1.090487
C10	H27	1.090478
C10	H28	1.090559
C11	H30	1.091645
C11	H31	1.090468
C11	H32	1.091462
C12	C16	1.387986
C12	C15	1.394802
C13	H37	1.091123
C13	H35	1.088948
C13	H36	1.089978
C15	C18	1.384027
C15	H38	1.084052
C16	H39	1.083639
C16	C19	1.390879
C17	C21	1.499329
C17	C19	1.390005
C17	C18	1.396177
C18	H40	1.083918
C19	H41	1.083598
C20	H42	1.091569
C20	C22	1.515215
C20	C23	1.513007
C21	H45	1.091414
C21	H44	1.089218
C21	H43	1.090838
C22	H48	1.089762
C22	H46	1.090209
C22	H47	1.091019
C23	H50	1.089598
C23	H49	1.090324
C23	H51	1.091241

Solvation input


CPCM Dielectric	-0.04491038Eh
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	-1038.15664967	Eh
Nuclear Repulsion	1992.13580662	Eh
Electronic Energy	-3030.29245629	Eh
One Electron Energy	-5370.05774074	Eh
Two Electron Energy	2339.76528445	Eh
Potential Energy	-2071.56916984	Eh
Kinetic Energy	1033.41252017	Eh
Virial Ratio	2.00459074
Dispersion correction	-0.025437351	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.55474	4.30800	-0.24673
y	6.60427	-7.37952	-0.77525
z	4.25221	-3.29562	0.95658
μ [Debye]			3.19190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.15664967	Eh
Final Single Point Energy	-1038.18208702
CPCM Dielectric	-0.04491038	Eh
Nuclear Repulsion	1992.13580662	Eh
Dispersion correction	-0.025437351	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License