carbetamide_CONF63_gas

Title:	carbetamide_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370151
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_CONF63_gas
O	-0.952609	-1.438156	0.270734
O	-3.728321	0.317520	-1.069731
O	-0.090302	-0.093293	-1.318207
N	-2.566175	0.707783	0.833327
N	1.183882	-0.926760	0.398200
C	-2.226960	-1.385991	-0.375001
C	-2.895325	-0.016847	-0.256867
C	-3.096990	-2.450470	0.266589
C	-3.047272	2.058006	1.031264
C	2.447258	-0.369148	0.173352
C	-2.188307	3.100566	0.332001
C	0.044208	-0.751716	-0.322925
C	2.748582	0.481193	-0.889010
C	3.449363	-0.697404	1.086971
C	4.035306	0.983622	-1.014413
C	4.727595	-0.188125	0.946709
C	5.031303	0.659317	-0.107669
H	-4.077639	-2.445437	-0.205822
H	-3.232975	-2.269320	1.332993
H	-2.662206	-3.440805	0.134887
H	-4.072854	2.108450	0.667998
H	-3.081624	2.246755	2.105890
H	-1.823104	0.383276	1.426683
H	-1.158871	3.075159	0.691807
H	-2.174232	2.928168	-0.743335
H	-2.580655	4.102418	0.510127
H	1.112824	-1.546675	1.188535
H	1.996420	0.750468	-1.612063
H	3.228996	-1.358624	1.917870
H	4.255330	1.642634	-1.844002
H	5.487488	-0.457735	1.668146
H	6.029453	1.059631	-0.220441
H	-2.114263	-1.586820	-1.442329

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	1.348063
O1	C6	1.429568
O2	C7	1.210963
O3	C12	1.200916
N4	H23	1.004754
N4	C9	1.446975
N4	C7	1.349797
N5	C10	1.399145
N5	C12	1.359970
N5	H27	1.006962
C6	H33	1.091889
C6	C7	1.528144
C6	C8	1.517137
C8	H18	1.088517
C8	H20	1.089562
C8	H19	1.090195
C9	H21	1.089186
C9	H22	1.091617
C9	C11	1.521092
C10	C14	1.395230
C10	C13	1.393732
C11	H24	1.090800
C11	H25	1.089159
C11	H26	1.090584
C13	C15	1.387018
C13	H28	1.077526
C14	C16	1.383082
C14	H29	1.084512
C15	C17	1.385413
C15	H30	1.082093
C16	C17	1.386402
C16	H31	1.081942
C17	H32	1.081329

Total SCF energy

	Value	Units
Total Energy	-802.22407168	Eh
Nuclear Repulsion	1203.83519212	Eh
Electronic Energy	-2006.05926380	Eh
One Electron Energy	-3480.87425878	Eh
Two Electron Energy	1474.81499498	Eh
Potential Energy	-1601.04627183	Eh
Kinetic Energy	798.82220015	Eh
Virial Ratio	2.00425861
Dispersion correction	-0.013153165	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.14512	6.03411	0.88899
y	4.86189	-5.39371	-0.53182
z	5.24206	-3.52283	1.71923
μ [Debye]			5.10192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-802.22407168	Eh
Final Single Point Energy	-802.23722485
Nuclear Repulsion	1203.83519212	Eh
Dispersion correction	-0.013153165	Eh

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