carbetamide_CONF92_gas

Title:	carbetamide_CONF92_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370144
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_CONF92_gas
O	-0.526639	-1.049009	-0.256441
O	-3.634842	0.571952	0.109678
O	-0.323397	-2.666546	-1.811727
N	-1.511587	1.187486	0.601497
N	1.506680	-1.684428	-0.908111
C	-1.952674	-1.033260	-0.333293
C	-2.445193	0.332967	0.143255
C	-2.560693	-2.143892	0.503783
C	-1.833362	2.527038	1.038462
C	2.162774	-0.657566	-0.203752
C	-1.749784	3.554150	-0.081075
C	0.159689	-1.867370	-1.054953
C	3.142917	0.083081	-0.857184
C	1.892612	-0.394845	1.137459
C	3.835486	1.078450	-0.186193
C	2.570854	0.620209	1.793569
C	3.544483	1.360804	1.139013
H	-2.277612	-3.119690	0.113337
H	-3.645433	-2.066504	0.477682
H	-2.239020	-2.071401	1.543277
H	-2.835542	2.516344	1.464988
H	-1.145194	2.789561	1.844466
H	-0.541028	0.932486	0.528811
H	-1.983327	4.550847	0.294574
H	-0.750145	3.587356	-0.516112
H	-2.459439	3.319219	-0.873385
H	2.052581	-2.200739	-1.578673
H	3.355922	-0.112568	-1.901156
H	1.167421	-0.989758	1.673991
H	4.596182	1.642958	-0.708777
H	2.348926	0.817283	2.834219
H	4.077012	2.144435	1.660466
H	-2.264920	-1.144002	-1.375085

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	1.333560
O1	C6	1.428191
O2	C7	1.213881
O3	C12	1.201982
N4	H23	1.006128
N4	C9	1.445295
N4	C7	1.346034
N5	H27	1.007094
N5	C12	1.367266
N5	C10	1.407489
C6	C7	1.528479
C6	H33	1.093203
C6	C8	1.517856
C8	H20	1.090539
C8	H19	1.087810
C8	H18	1.088469
C9	H22	1.091850
C9	H21	1.089222
C9	C11	1.521613
C10	C14	1.393146
C10	C13	1.391478
C11	H24	1.090440
C11	H25	1.090705
C11	H26	1.089292
C13	H28	1.083295
C13	C15	1.385872
C14	H29	1.080597
C14	C16	1.385939
C15	C17	1.385849
C15	H30	1.081860
C16	C17	1.387400
C16	H31	1.082147
C17	H32	1.081470

Total SCF energy

	Value	Units
Total Energy	-802.22238516	Eh
Nuclear Repulsion	1229.47582608	Eh
Electronic Energy	-2031.69821125	Eh
One Electron Energy	-3531.87362644	Eh
Two Electron Energy	1500.17541520	Eh
Potential Energy	-1601.04841301	Eh
Kinetic Energy	798.82602785	Eh
Virial Ratio	2.00425169
Dispersion correction	-0.014443880	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.89229	4.77515	1.88285
y	10.21159	-9.46538	0.74622
z	4.70488	-4.11945	0.58543
μ [Debye]			5.35874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-802.22238516	Eh
Final Single Point Energy	-802.23682904
Nuclear Repulsion	1229.47582608	Eh
Dispersion correction	-0.014443880	Eh

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