carbetamide_CONF77_water

Title:	carbetamide_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370113
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_CONF77_water
O	-0.915376	-1.314154	0.381234
O	-3.717763	0.198369	-1.194646
O	-0.015763	-0.116784	-1.300051
N	-2.636402	0.809661	0.693111
N	1.216440	-0.790056	0.511228
C	-2.164555	-1.365132	-0.306919
C	-2.888282	-0.023448	-0.315944
C	-3.012930	-2.410837	0.390595
C	-3.291397	2.096949	0.840698
C	2.495265	-0.297381	0.225910
C	-2.691263	3.189766	-0.025209
C	0.096824	-0.683905	-0.235012
C	2.917872	0.098094	-1.042102
C	3.397692	-0.250202	1.290144
C	4.222117	0.540118	-1.222080
C	4.695767	0.187843	1.094142
C	5.118334	0.590799	-0.165526
H	-2.528154	-3.385395	0.345781
H	-3.975401	-2.495763	-0.111359
H	-3.192646	-2.155024	1.434592
H	-4.353548	1.982317	0.623948
H	-3.216202	2.369698	1.891711
H	-1.934798	0.562644	1.373044
H	-2.774809	2.953348	-1.085622
H	-3.217618	4.128747	0.149003
H	-1.638537	3.348510	0.208432
H	1.113112	-1.235120	1.412968
H	2.257977	0.056649	-1.893619
H	3.077584	-0.561688	2.277703
H	4.537163	0.840498	-2.212860
H	5.377728	0.214829	1.933875
H	6.132262	0.933678	-0.320950
H	-2.007405	-1.658263	-1.346954

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	1.342208
O1	C6	1.427095
O2	C7	1.228560
O3	C12	1.211862
N4	H23	1.007757
N4	C9	1.451865
N4	C7	1.332556
N5	H27	1.010888
N5	C12	1.349697
N5	C10	1.399832
C6	H33	1.091922
C6	C7	1.524460
C6	C8	1.516498
C8	H19	1.088816
C8	H18	1.089394
C8	H20	1.089802
C9	H21	1.090085
C9	H22	1.088428
C9	C11	1.517961
C10	C14	1.396136
C10	C13	1.393862
C11	H26	1.089963
C11	H24	1.089656
C11	H25	1.090452
C13	H28	1.078082
C13	C15	1.388824
C14	H29	1.083866
C14	C16	1.383943
C15	H30	1.082186
C15	C17	1.386391
C16	C17	1.388416
C16	H31	1.082105
C17	H32	1.081560

Solvation input


CPCM Dielectric	-0.04765789Eh
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	-802.24644853	Eh
Nuclear Repulsion	1196.51530437	Eh
Electronic Energy	-1998.76175289	Eh
One Electron Energy	-3466.73188060	Eh
Two Electron Energy	1467.97012770	Eh
Potential Energy	-1601.01187416	Eh
Kinetic Energy	798.76542563	Eh
Virial Ratio	2.00435800
Dispersion correction	-0.012926568	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.42190	7.70269	1.28079
y	5.09646	-5.68998	-0.59352
z	4.74050	-1.56537	3.17513
μ [Debye]			8.83219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-802.24644853	Eh
Final Single Point Energy	-802.25937509
CPCM Dielectric	-0.04765789	Eh
Nuclear Repulsion	1196.51530437	Eh
Dispersion correction	-0.012926568	Eh

Report data

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