carbetamide_CONF79_water

Title:	carbetamide_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370112
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_CONF79_water
O	-0.937835	-1.405620	0.159656
O	-3.674151	0.434096	-1.134341
O	-0.062604	0.047987	-1.318207
N	-2.614202	0.666407	0.847553
N	1.190349	-0.888244	0.359599
C	-2.201085	-1.322343	-0.499027
C	-2.876328	0.028419	-0.292647
C	-3.066975	-2.434910	0.058264
C	-3.189119	1.956302	1.181534
C	2.461735	-0.337943	0.157298
C	-2.483848	3.123679	0.515201
C	0.065678	-0.677779	-0.356061
C	3.376165	-0.481160	1.202563
C	2.864814	0.295549	-1.017709
C	4.668188	-0.000064	1.078600
C	4.162462	0.778470	-1.124829
C	5.071629	0.637137	-0.087529
H	-4.046320	-2.409636	-0.417120
H	-3.206228	-2.337822	1.134866
H	-2.620638	-3.406551	-0.151385
H	-4.247610	1.951896	0.920061
H	-3.136558	2.055565	2.264577
H	-1.942859	0.270759	1.487852
H	-2.962497	4.059538	0.805422
H	-1.436469	3.177030	0.812824
H	-2.527235	3.051076	-0.571582
H	1.095605	-1.478118	1.175503
H	3.070203	-0.975911	2.117109
H	2.192880	0.409998	-1.852751
H	5.361511	-0.123741	1.900164
H	4.462001	1.266291	-2.043352
H	6.080642	1.014327	-0.186206
H	-2.073188	-1.462242	-1.574452

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	1.342667
O1	C6	1.427095
O2	C7	1.228635
O3	C12	1.211989
N4	C9	1.451173
N4	H23	1.008574
N4	C7	1.332589
N5	H27	1.011250
N5	C10	1.400064
N5	C12	1.349574
C6	H33	1.092002
C6	C7	1.524173
C6	C8	1.515963
C8	H20	1.089613
C8	H19	1.089903
C8	H18	1.088919
C9	H22	1.088852
C9	H21	1.090317
C9	C11	1.517951
C10	C13	1.396163
C10	C14	1.394427
C11	H25	1.090151
C11	H26	1.090069
C11	H24	1.090488
C13	C15	1.384248
C13	H28	1.083875
C14	C16	1.388732
C14	H29	1.077910
C15	C17	1.388757
C15	H30	1.082109
C16	C17	1.386561
C16	H31	1.082302
C17	H32	1.081719

Solvation input


CPCM Dielectric	-0.04796478Eh
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	-802.24647629	Eh
Nuclear Repulsion	1200.08579611	Eh
Electronic Energy	-2002.33227240	Eh
One Electron Energy	-3473.90163685	Eh
Two Electron Energy	1471.56936445	Eh
Potential Energy	-1601.00819436	Eh
Kinetic Energy	798.76171807	Eh
Virial Ratio	2.00436270
Dispersion correction	-0.013036454	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.00509	7.27653	1.27144
y	4.35063	-5.48502	-1.13439
z	5.69647	-2.62842	3.06805
μ [Debye]			8.92034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-802.24647629	Eh
Final Single Point Energy	-802.25951275
CPCM Dielectric	-0.04796478	Eh
Nuclear Repulsion	1200.08579611	Eh
Dispersion correction	-0.013036454	Eh

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