iprovalicarb_CONF415_water

Title:	iprovalicarb_CONF415_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398925
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_CONF415_water
O	2.038434	-1.663960	-1.789355
O	-0.233063	2.363065	0.395915
O	-0.014207	1.007521	-1.398136
N	1.237554	-1.453450	0.317853
N	1.682062	1.290830	0.067626
C	2.552143	0.367492	-0.625668
C	3.941851	0.332494	0.036468
C	1.909209	-1.015722	-0.755143
C	0.241351	-2.518091	0.287639
C	3.946176	-0.173262	1.475251
C	4.925438	-0.466677	-0.809298
C	-1.128807	-1.874300	0.247174
C	0.435540	-3.467698	1.458700
C	0.436565	1.522510	-0.388336
C	-1.868942	-1.852763	-0.930592
C	-1.635412	-1.200375	1.354765
C	-3.578434	-0.482506	0.099943
C	-3.074063	-1.168640	-1.003086
C	-2.842567	-0.520610	1.281644
C	-1.582916	2.724835	0.020401
C	-4.861829	0.288037	0.009579
C	-1.559966	3.827824	-1.017893
C	-2.280560	3.144939	1.294972
H	2.699582	0.711976	-1.653384
H	4.279388	1.374126	0.042543
H	0.391497	-3.074617	-0.636971
H	4.934265	-0.022838	1.911130
H	3.728751	-1.240443	1.529219
H	3.233797	0.346831	2.118266
H	4.943415	-0.123712	-1.844501
H	5.933452	-0.358838	-0.408436
H	4.690817	-1.532233	-0.810252
H	1.163309	-0.822662	1.103991
H	2.006365	1.758799	0.900820
H	0.370486	-2.952145	2.417689
H	-0.326006	-4.246953	1.443766
H	1.411694	-3.948988	1.401465
H	-1.493545	-2.366804	-1.807797
H	-1.084047	-1.189630	2.288111
H	-3.624335	-1.158269	-1.936906
H	-3.211628	0.001707	2.156432
H	-2.083048	1.842709	-0.385028
H	-4.835023	1.008467	-0.809311
H	-5.712321	-0.370536	-0.175121
H	-5.062106	0.837063	0.929064
H	-1.060182	3.519231	-1.935840
H	-2.582547	4.102249	-1.278296
H	-1.061373	4.719841	-0.635357
H	-1.831459	4.042577	1.723554
H	-2.257418	2.353624	2.044709
H	-3.325810	3.364676	1.078164

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	1.227398
O2	C14	1.330407
O2	C20	1.447063
O3	C14	1.219879
N4	H33	1.010653
N4	C9	1.458353
N4	C8	1.339420
N5	H34	1.009148
N5	C14	1.346417
N5	C6	1.445770
C6	H24	1.093896
C6	C7	1.539785
C6	C8	1.530820
C7	H25	1.094973
C7	C10	1.525092
C7	C11	1.523627
C9	H26	1.089573
C9	C13	1.520147
C9	C12	1.514410
C10	H29	1.091535
C10	H27	1.090384
C10	H28	1.090441
C11	H31	1.090143
C11	H32	1.091081
C11	H30	1.090685
C12	C16	1.391970
C12	C15	1.391185
C13	H35	1.090728
C13	H37	1.089859
C13	H36	1.089685
C15	C18	1.387659
C15	H38	1.083813
C16	H39	1.084091
C16	C19	1.387318
C17	C21	1.499668
C17	C18	1.393500
C17	C19	1.392612
C18	H40	1.083940
C19	H41	1.083640
C20	C23	1.512523
C20	C22	1.514980
C20	H42	1.092086
C21	H43	1.091017
C21	H45	1.089492
C21	H44	1.091407
C22	H48	1.091157
C22	H46	1.089789
C22	H47	1.090317
C23	H49	1.091388
C23	H50	1.090330
C23	H51	1.089880

Solvation input


CPCM Dielectric	-0.05702975Eh
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	-1038.15383160	Eh
Nuclear Repulsion	2137.97710205	Eh
Electronic Energy	-3176.13093365	Eh
One Electron Energy	-5662.14620804	Eh
Two Electron Energy	2486.01527438	Eh
Potential Energy	-2071.56014211	Eh
Kinetic Energy	1033.40631051	Eh
Virial Ratio	2.00459405
Dispersion correction	-0.030114739	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.47584	-0.73084	-0.25500
y	6.09149	-4.45468	1.63681
z	8.67992	-5.49915	3.18078
μ [Debye]			9.11563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.1538316	Eh
Final Single Point Energy	-1038.18394634
CPCM Dielectric	-0.05702975	Eh
Nuclear Repulsion	2137.97710205	Eh
Dispersion correction	-0.030114739	Eh

Report data

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