carbetamide_CONF64_water

Title:	carbetamide_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370117
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_CONF64_water
O	-0.987513	-1.493441	0.276613
O	-3.676017	0.249430	-1.214781
O	-0.178449	-0.112416	-1.304653
N	-2.619097	0.677297	0.743453
N	1.133094	-0.917294	0.395150
C	-2.267454	-1.464982	-0.357022
C	-2.901217	-0.077530	-0.320552
C	-3.141953	-2.476130	0.356688
C	-2.989791	2.073649	0.867613
C	2.378302	-0.324955	0.156079
C	-1.833878	2.998775	0.531392
C	-0.012055	-0.778189	-0.304955
C	2.638391	0.595481	-0.858626
C	3.412587	-0.695281	1.018672
C	3.916420	1.123418	-0.993035
C	4.679821	-0.159666	0.872327
C	4.943277	0.756283	-0.137635
H	-2.722056	-3.477123	0.263971
H	-4.130901	-2.487695	-0.099188
H	-3.255246	-2.238941	1.414237
H	-3.839474	2.267240	0.217065
H	-3.330038	2.248765	1.888516
H	-1.944543	0.336013	1.412446
H	-0.985359	2.825658	1.194657
H	-1.497160	2.852390	-0.495324
H	-2.137480	4.039799	0.644130
H	1.092609	-1.529601	1.199059
H	1.869080	0.911080	-1.543779
H	3.219131	-1.409010	1.810814
H	4.102097	1.836983	-1.785249
H	5.463811	-0.462909	1.553714
H	5.933191	1.176210	-0.254480
H	-2.167485	-1.745235	-1.407948

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	1.342135
O1	C6	1.428479
O2	C7	1.227544
O3	C12	1.212574
N4	H23	1.009480
N4	C9	1.450044
N4	C7	1.334714
N5	C10	1.399487
N5	C12	1.349394
N5	H27	1.011350
C6	H33	1.092237
C6	C7	1.525781
C6	C8	1.515437
C8	H19	1.089025
C8	H18	1.089448
C8	H20	1.089726
C9	H22	1.090264
C9	C11	1.518235
C9	H21	1.087498
C10	C14	1.396765
C10	C13	1.394444
C11	H26	1.090236
C11	H25	1.090391
C11	H24	1.090814
C13	C15	1.389295
C13	H28	1.077440
C14	H29	1.083662
C14	C16	1.383540
C15	H30	1.082245
C15	C17	1.385977
C16	H31	1.082074
C16	C17	1.388667
C17	H32	1.081629

Solvation input


CPCM Dielectric	-0.04707858Eh
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	-802.24569372	Eh
Nuclear Repulsion	1209.19536728	Eh
Electronic Energy	-2011.44106100	Eh
One Electron Energy	-3492.02433424	Eh
Two Electron Energy	1480.58327324	Eh
Potential Energy	-1601.01269264	Eh
Kinetic Energy	798.76699892	Eh
Virial Ratio	2.00435508
Dispersion correction	-0.013381872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.35368	5.74029	1.38661
y	4.86869	-5.72280	-0.85411
z	5.86228	-2.80082	3.06146
μ [Debye]			8.81412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-802.24569372	Eh
Final Single Point Energy	-802.25907559
CPCM Dielectric	-0.04707858	Eh
Nuclear Repulsion	1209.19536728	Eh
Dispersion correction	-0.013381872	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License