carbetamide_CONF83_gas

Title:	carbetamide_CONF83_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370146
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_CONF83_gas
O	-0.937119	-1.303933	0.378208
O	-3.891107	0.118157	-1.018943
O	-0.006886	-0.238465	-1.380266
N	-2.611937	0.817223	0.712778
N	1.190837	-0.775790	0.502408
C	-2.196648	-1.372704	-0.291718
C	-2.967300	-0.053377	-0.253537
C	-3.004895	-2.461236	0.390635
C	-3.232036	2.116096	0.856569
C	2.478799	-0.301493	0.231262
C	-2.530636	3.201244	0.053986
C	0.083002	-0.721859	-0.285029
C	2.838949	0.361234	-0.940609
C	3.443484	-0.515862	1.216536
C	4.147909	0.791332	-1.102374
C	4.743847	-0.080440	1.039323
C	5.106979	0.578661	-0.125351
H	-3.971323	-2.554550	-0.100640
H	-3.178780	-2.230325	1.441952
H	-2.495006	-3.421825	0.326025
H	-4.272228	2.030481	0.545800
H	-3.237576	2.369660	1.918429
H	-1.813722	0.612039	1.286648
H	-1.482638	3.294739	0.340721
H	-2.570871	2.977865	-1.011037
H	-3.009096	4.167389	0.216805
H	1.080820	-1.259306	1.378743
H	2.115692	0.539351	-1.719543
H	3.174929	-1.030267	2.132850
H	4.416565	1.303145	-2.017223
H	5.474226	-0.258755	1.817393
H	6.123236	0.919192	-0.268735
H	-2.048370	-1.619938	-1.344753

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	1.348829
O1	C6	1.428266
O2	C7	1.211895
O3	C12	1.200539
N4	H23	1.004278
N4	C9	1.446468
N4	C7	1.348329
N5	C10	1.399044
N5	C12	1.360244
N5	H27	1.006903
C6	H33	1.091785
C6	C7	1.528393
C6	C8	1.517818
C8	H18	1.088137
C8	H20	1.089446
C8	H19	1.090332
C9	H21	1.088993
C9	H22	1.091729
C9	C11	1.521068
C10	C14	1.395470
C10	C13	1.393627
C11	H24	1.090531
C11	H25	1.088940
C11	H26	1.090353
C13	C15	1.387274
C13	H28	1.077759
C14	H29	1.084604
C14	C16	1.382729
C15	H30	1.082163
C15	C17	1.385503
C16	C17	1.386631
C16	H31	1.081962
C17	H32	1.081341

Total SCF energy

	Value	Units
Total Energy	-802.22462523	Eh
Nuclear Repulsion	1195.53747476	Eh
Electronic Energy	-1997.76209999	Eh
One Electron Energy	-3464.21657430	Eh
Two Electron Energy	1466.45447431	Eh
Potential Energy	-1601.04093132	Eh
Kinetic Energy	798.81630609	Eh
Virial Ratio	2.00426671
Dispersion correction	-0.012840145	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.67864	6.59085	0.91220
y	5.31707	-5.55984	-0.24277
z	4.66849	-2.92257	1.74593
μ [Debye]			5.04488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-802.22462523	Eh
Final Single Point Energy	-802.23746537
Nuclear Repulsion	1195.53747476	Eh
Dispersion correction	-0.012840145	Eh

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