carbetamide_CONF33_water

Title:	carbetamide_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370121
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_CONF33_water
O	-0.882078	-1.526332	0.431142
O	-2.167805	0.048861	-1.386152
O	-0.089431	0.518376	0.931884
N	-3.370538	0.988452	0.282198
N	1.262013	-1.148788	0.124550
C	-2.208081	-1.088760	0.718652
C	-2.567026	0.055154	-0.225969
C	-3.118700	-2.276854	0.483586
C	-3.741067	2.185615	-0.449173
C	2.516942	-0.537824	0.030320
C	-2.654075	3.246459	-0.436500
C	0.090940	-0.612504	0.529824
C	3.577782	-1.361909	-0.353429
C	2.760922	0.814110	0.270094
C	4.853571	-0.847029	-0.500649
C	4.047791	1.315277	0.119986
C	5.099977	0.499243	-0.265233
H	-2.276462	-0.768629	1.762040
H	-3.087717	-2.603275	-0.555781
H	-4.145551	-2.009305	0.727420
H	-2.832509	-3.112022	1.121914
H	-3.994563	1.910126	-1.472062
H	-4.651282	2.574127	0.003871
H	-3.554611	0.973680	1.274049
H	-1.732704	2.880653	-0.889724
H	-2.429208	3.568970	0.580093
H	1.230477	-2.119413	-0.157951
H	3.397250	-2.413909	-0.541707
H	1.971241	1.485264	0.564429
H	5.657673	-1.505186	-0.802418
H	4.219735	2.367388	0.306629
H	6.096012	0.904299	-0.382308
H	-2.978719	4.121432	-0.999897

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	1.338501
O1	C6	1.425628
O2	C7	1.226964
O3	C12	1.213703
N4	H24	1.008895
N4	C9	1.450998
N4	C7	1.332258
N5	C10	1.398929
N5	H27	1.011392
N5	C12	1.350281
C6	H18	1.093535
C6	C7	1.526332
C6	C8	1.515272
C8	H19	1.089860
C8	H21	1.089437
C8	H20	1.088789
C9	C11	1.518915
C9	H22	1.089246
C9	H23	1.088431
C10	C14	1.394541
C10	C13	1.397054
C11	H25	1.090023
C11	H26	1.089972
C11	H33	1.090132
C13	C15	1.383623
C13	H28	1.083856
C14	H29	1.077347
C14	C16	1.389148
C15	H30	1.082042
C15	C17	1.388735
C16	C17	1.386146
C16	H31	1.082284
C17	H32	1.081602

Solvation input


CPCM Dielectric	-0.04760804Eh
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	-802.24652226	Eh
Nuclear Repulsion	1202.35213203	Eh
Electronic Energy	-2004.59865429	Eh
One Electron Energy	-3479.70014478	Eh
Two Electron Energy	1475.10149049	Eh
Potential Energy	-1601.02475707	Eh
Kinetic Energy	798.77823481	Eh
Virial Ratio	2.00434199
Dispersion correction	-0.012853344	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.56598	8.54722	-1.01876
y	5.50680	-6.24181	-0.73500
z	0.19299	1.28244	1.47543
μ [Debye]			4.92544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-802.24652226	Eh
Final Single Point Energy	-802.2593756
CPCM Dielectric	-0.04760804	Eh
Nuclear Repulsion	1202.35213203	Eh
Dispersion correction	-0.012853344	Eh

Report data

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