carbetamide_CONF62_water

Title:	carbetamide_CONF62_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370119
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_CONF62_water
O	-0.915415	-1.239277	0.386841
O	-3.892608	0.142182	-1.014424
O	0.061486	-0.190068	-1.353947
N	-2.602957	0.877798	0.687078
N	1.223135	-0.758951	0.536123
C	-2.160179	-1.312836	-0.305106
C	-2.944295	-0.007549	-0.247152
C	-2.960005	-2.430153	0.338871
C	-3.307557	2.132766	0.879024
C	2.511093	-0.291477	0.242210
C	-2.919687	3.209866	-0.118029
C	0.126343	-0.679734	-0.247585
C	3.016659	-0.192974	-1.052578
C	3.331671	0.028680	1.323490
C	4.324491	0.230839	-1.246595
C	4.637617	0.440149	1.116206
C	5.142807	0.548000	-0.172494
H	-3.913773	-2.544047	-0.172986
H	-3.157546	-2.229692	1.391828
H	-2.423728	-3.374691	0.255235
H	-4.381456	1.948267	0.839085
H	-3.086180	2.465076	1.891492
H	-1.816026	0.687962	1.287543
H	-3.471285	4.125554	0.096470
H	-1.855696	3.439477	-0.060303
H	-3.150932	2.914837	-1.141050
H	1.083345	-1.102296	1.477017
H	2.417939	-0.460185	-1.909602
H	2.943865	-0.051184	2.332239
H	4.706683	0.300759	-2.256664
H	5.259619	0.679782	1.968525
H	6.162101	0.870567	-0.336662
H	-1.993424	-1.546739	-1.358468

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	1.341955
O1	C6	1.426057
O2	C7	1.228993
O3	C12	1.211617
N4	H23	1.007897
N4	C9	1.451981
N4	C7	1.331592
N5	C10	1.401340
N5	H27	1.011291
N5	C12	1.350343
C6	H33	1.091828
C6	C7	1.523801
C6	C8	1.517506
C8	H18	1.088413
C8	H20	1.089376
C8	H19	1.089920
C9	H22	1.088361
C9	H21	1.090364
C9	C11	1.518125
C10	C13	1.393476
C10	C14	1.394638
C11	H24	1.090300
C11	H25	1.090014
C11	H26	1.089536
C13	H28	1.079054
C13	C15	1.388411
C14	H29	1.083673
C14	C16	1.384835
C15	C17	1.387056
C15	H30	1.082219
C16	C17	1.388379
C16	H31	1.082016
C17	H32	1.081647

Solvation input


CPCM Dielectric	-0.04716422Eh
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	-802.24643667	Eh
Nuclear Repulsion	1192.23162083	Eh
Electronic Energy	-1994.47805749	Eh
One Electron Energy	-3458.06612356	Eh
Two Electron Energy	1463.58806606	Eh
Potential Energy	-1601.00862260	Eh
Kinetic Energy	798.76218593	Eh
Virial Ratio	2.00436206
Dispersion correction	-0.012824262	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.57666	8.04051	1.46386
y	5.25658	-5.59754	-0.34096
z	4.27664	-1.23595	3.04070
μ [Debye]			8.62151

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-802.24643667	Eh
Final Single Point Energy	-802.25926093
CPCM Dielectric	-0.04716422	Eh
Nuclear Repulsion	1192.23162083	Eh
Dispersion correction	-0.012824262	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License