carbetamide_CONF81_gas

Title:	carbetamide_CONF81_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370147
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_CONF81_gas
O	-0.955542	-1.419001	0.195218
O	-3.772787	0.356101	-1.037303
O	-0.064227	-0.058411	-1.365439
N	-2.572140	0.683861	0.851413
N	1.176576	-0.905387	0.368872
C	-2.223892	-1.347528	-0.459557
C	-2.914443	0.000565	-0.260086
C	-3.083345	-2.464011	0.103214
C	-3.109974	1.996258	1.140744
C	2.443293	-0.343648	0.175254
C	-2.408950	3.112027	0.381168
C	0.051103	-0.725058	-0.373250
C	3.414219	-0.641634	1.131963
C	2.777197	0.480094	-0.898209
C	4.693882	-0.128529	1.023143
C	4.064780	0.987133	-0.991571
C	5.029847	0.693032	-0.041962
H	-3.229416	-2.356770	1.178309
H	-2.632310	-3.436809	-0.090552
H	-4.060363	-2.441871	-0.375897
H	-4.173578	1.991540	0.903971
H	-3.025785	2.155486	2.216843
H	-1.819079	0.343952	1.422274
H	-2.842482	4.078480	0.640067
H	-1.345026	3.146475	0.616313
H	-2.514965	2.971525	-0.693020
H	1.089116	-1.527363	1.156008
H	3.167374	-1.281120	1.972361
H	2.048927	0.726027	-1.653396
H	5.429368	-0.373803	1.777815
H	4.310651	1.625564	-1.829968
H	6.029137	1.096663	-0.130026
H	-2.098397	-1.478681	-1.536105

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	1.348350
O1	C6	1.429178
O2	C7	1.211291
O3	C12	1.200899
N4	C9	1.447537
N4	H23	1.004252
N4	C7	1.348887
N5	C10	1.399146
N5	C12	1.360130
N5	H27	1.007019
C6	H33	1.091744
C6	C7	1.527745
C6	C8	1.517203
C8	H19	1.089639
C8	H18	1.090260
C8	H20	1.088394
C9	H22	1.091068
C9	H21	1.089650
C9	C11	1.520964
C10	C13	1.395272
C10	C14	1.393688
C11	H25	1.090144
C11	H26	1.088513
C11	H24	1.090417
C13	C15	1.382988
C13	H28	1.084502
C14	C16	1.386966
C14	H29	1.077575
C15	C17	1.386464
C15	H30	1.081956
C16	C17	1.385499
C16	H31	1.082107
C17	H32	1.081320

Total SCF energy

	Value	Units
Total Energy	-802.22429653	Eh
Nuclear Repulsion	1201.38828064	Eh
Electronic Energy	-2003.61257717	Eh
One Electron Energy	-3475.97252356	Eh
Two Electron Energy	1472.35994638	Eh
Potential Energy	-1601.04702356	Eh
Kinetic Energy	798.82272703	Eh
Virial Ratio	2.00425823
Dispersion correction	-0.013049429	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.58410	6.46149	0.87739
y	4.66288	-5.23350	-0.57062
z	5.29531	-3.58218	1.71312
μ [Debye]			5.10276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-802.22429653	Eh
Final Single Point Energy	-802.23734596
Nuclear Repulsion	1201.38828064	Eh
Dispersion correction	-0.013049429	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License