carbetamide_CONF63_water

Title:	carbetamide_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370118
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
carbetamide_CONF63_water
O	-0.973610	-1.473133	0.282905
O	-3.663059	0.247888	-1.232418
O	-0.154904	-0.112552	-1.310317
N	-2.628934	0.686098	0.735310
N	1.147988	-0.903483	0.403424
C	-2.249491	-1.454516	-0.358470
C	-2.891899	-0.071206	-0.331208
C	-3.123075	-2.464809	0.357288
C	-3.047939	2.067491	0.870985
C	2.399325	-0.326671	0.158969
C	-1.946145	3.040187	0.491382
C	0.006312	-0.767003	-0.302095
C	2.678615	0.553177	-0.886221
C	3.420346	-0.672767	1.046886
C	3.962736	1.065033	-1.025279
C	4.693950	-0.153947	0.895093
C	4.976932	0.721058	-0.145331
H	-4.109626	-2.484298	-0.103797
H	-3.243559	-2.221554	1.412622
H	-2.698247	-3.464452	0.273055
H	-3.930714	2.226175	0.255605
H	-3.354344	2.228415	1.904808
H	-1.956515	0.353832	1.411799
H	-1.067388	2.905062	1.123387
H	-1.640733	2.904366	-0.546828
H	-2.289935	4.067739	0.613166
H	1.099596	-1.504065	1.215892
H	1.920172	0.849340	-1.591981
H	3.211672	-1.354792	1.862780
H	4.163733	1.746631	-1.841579
H	5.467760	-0.438329	1.596026
H	5.971942	1.127523	-0.266541
H	-2.143676	-1.740989	-1.407063

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	C12	1.342048
O1	C6	1.428139
O2	C7	1.228287
O3	C12	1.212769
N4	H23	1.010042
N4	C9	1.449903
N4	C7	1.334212
N5	C10	1.399398
N5	C12	1.349003
N5	H27	1.011506
C6	H33	1.092159
C6	C7	1.525443
C6	C8	1.515305
C8	H18	1.089157
C8	H20	1.089431
C8	H19	1.089688
C9	H22	1.090216
C9	C11	1.517955
C9	H21	1.087734
C10	C14	1.396661
C10	C13	1.394474
C11	H24	1.090827
C11	H26	1.090360
C11	H25	1.090690
C13	C15	1.389353
C13	H28	1.077518
C14	C16	1.383576
C14	H29	1.083691
C15	C17	1.386081
C15	H30	1.082276
C16	C17	1.388594
C16	H31	1.082110
C17	H32	1.081643

Solvation input


CPCM Dielectric	-0.04732656Eh
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	-802.24580520	Eh
Nuclear Repulsion	1206.96476590	Eh
Electronic Energy	-2009.21057110	Eh
One Electron Energy	-3487.57950562	Eh
Two Electron Energy	1478.36893451	Eh
Potential Energy	-1601.00938040	Eh
Kinetic Energy	798.76357519	Eh
Virial Ratio	2.00435953
Dispersion correction	-0.013273644	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.68866	6.03569	1.34703
y	4.90636	-5.74659	-0.84023
z	5.83589	-2.73390	3.10200
μ [Debye]			8.85731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-802.2458052	Eh
Final Single Point Energy	-802.25907885
CPCM Dielectric	-0.04732656	Eh
Nuclear Repulsion	1206.9647659	Eh
Dispersion correction	-0.013273644	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License