carbetamide_CONF84_water

Title:	carbetamide_CONF84_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370110
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_CONF84_water
O	-0.891466	-0.719940	0.572556
O	-4.241645	-0.251205	-0.522198
O	0.269459	-1.205192	-1.302713
N	-2.581515	1.221951	-0.096486
N	1.248832	-0.243817	0.531028
C	-2.129034	-1.177925	0.030248
C	-3.078424	-0.009030	-0.208361
C	-2.724276	-2.189416	0.990487
C	-3.393761	2.417795	-0.215301
C	2.594666	-0.132478	0.164867
C	-4.004581	2.847302	1.105610
C	0.222120	-0.765387	-0.175600
C	3.111224	-0.490603	-1.079739
C	3.458982	0.376672	1.137293
C	4.470321	-0.342160	-1.325665
C	4.810430	0.518792	0.876606
C	5.329703	0.157078	-0.359433
H	-3.658459	-2.581039	0.593653
H	-2.921423	-1.750582	1.968820
H	-2.041883	-3.029871	1.115615
H	-2.756164	3.208245	-0.608228
H	-4.169559	2.244001	-0.957784
H	-1.648642	1.340928	0.265729
H	-4.657531	2.074764	1.511427
H	-3.232939	3.063715	1.844294
H	-4.598057	3.751625	0.968665
H	1.029957	0.069248	1.467314
H	2.480739	-0.881231	-1.861113
H	3.067494	0.660573	2.107344
H	4.855070	-0.626325	-2.296484
H	5.458875	0.913094	1.648053
H	6.386078	0.265272	-0.565046
H	-1.963377	-1.652719	-0.940131

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	1.342340
O1	C6	1.426682
O2	C7	1.228912
O3	C12	1.210807
N4	H23	1.007773
N4	C9	1.450484
N4	C7	1.332197
N5	C10	1.399192
N5	C12	1.351109
N5	H27	1.011211
C6	H33	1.092935
C6	C7	1.524661
C6	C8	1.516406
C8	H18	1.087908
C8	H20	1.089808
C8	H19	1.090219
C9	H21	1.088914
C9	H22	1.087818
C9	C11	1.517361
C10	C14	1.397100
C10	C13	1.394321
C11	H26	1.090306
C11	H25	1.089917
C11	H24	1.089884
C13	C15	1.389122
C13	H28	1.077333
C14	H29	1.083910
C14	C16	1.383679
C15	H30	1.082253
C15	C17	1.386139
C16	C17	1.388623
C16	H31	1.082167
C17	H32	1.081624

Solvation input


CPCM Dielectric	-0.04373940Eh
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	-802.24531831	Eh
Nuclear Repulsion	1178.52168850	Eh
Electronic Energy	-1980.76700681	Eh
One Electron Energy	-3430.16069346	Eh
Two Electron Energy	1449.39368665	Eh
Potential Energy	-1601.01140870	Eh
Kinetic Energy	798.76609039	Eh
Virial Ratio	2.00435575
Dispersion correction	-0.012355789	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.87977	9.50759	1.62782
y	6.57083	-5.04265	1.52818
z	5.62515	-3.56819	2.05696
μ [Debye]			7.71646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-802.24531831	Eh
Final Single Point Energy	-802.2576741
CPCM Dielectric	-0.0437394	Eh
Nuclear Repulsion	1178.5216885	Eh
Dispersion correction	-0.012355789	Eh

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