carbetamide_CONF65_gas

Title:	carbetamide_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370150
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_CONF65_gas
O	-0.935021	-0.895427	0.238583
O	-4.282592	-0.071230	-0.646330
O	0.245047	-0.487102	-1.647056
N	-2.813902	0.892687	0.787140
N	1.221396	-0.528247	0.425452
C	-2.155148	-1.093466	-0.480379
C	-3.191054	-0.029253	-0.118951
C	-2.680191	-2.484118	-0.175099
C	-3.654779	1.988859	1.210085
C	2.571562	-0.271753	0.160368
C	-3.081097	3.339957	0.814103
C	0.189771	-0.623613	-0.455780
C	3.443346	-0.319837	1.248648
C	3.077522	0.029745	-1.102626
C	4.794531	-0.076181	1.083082
C	4.435176	0.271558	-1.251116
C	5.302659	0.221125	-0.172170
H	-2.865568	-2.615925	0.891071
H	-1.966672	-3.241215	-0.498460
H	-3.614910	-2.648017	-0.706026
H	-4.634434	1.843024	0.759737
H	-3.792781	1.940034	2.293882
H	-1.888102	0.833362	1.172425
H	-2.096127	3.505154	1.254822
H	-2.982573	3.419051	-0.268089
H	-3.730694	4.146147	1.155402
H	0.997045	-0.731244	1.385807
H	3.062172	-0.553440	2.236750
H	2.428595	0.073341	-1.961745
H	5.450951	-0.121240	1.942007
H	4.815888	0.503470	-2.237139
H	6.358884	0.410339	-0.306001
H	-1.968591	-0.995138	-1.551860

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	1.349511
O1	C6	1.429978
O2	C7	1.212990
O3	C12	1.200345
N4	H23	1.004525
N4	C9	1.444836
N4	C7	1.346558
N5	H27	1.006888
N5	C10	1.399645
N5	C12	1.360116
C6	C8	1.517491
C6	C7	1.528490
C6	H33	1.092036
C8	H18	1.090163
C8	H20	1.087403
C8	H19	1.089435
C9	H22	1.093638
C9	C11	1.520322
C9	H21	1.088028
C10	C13	1.395232
C10	C14	1.393575
C11	H26	1.090139
C11	H25	1.089542
C11	H24	1.091645
C13	H28	1.084532
C13	C15	1.382925
C14	C16	1.386992
C14	H29	1.077540
C15	H30	1.081975
C15	C17	1.386450
C16	H31	1.082112
C16	C17	1.385350
C17	H32	1.081353

Total SCF energy

	Value	Units
Total Energy	-802.22477149	Eh
Nuclear Repulsion	1176.71209785	Eh
Electronic Energy	-1978.93686935	Eh
One Electron Energy	-3426.43502642	Eh
Two Electron Energy	1447.49815707	Eh
Potential Energy	-1601.04159249	Eh
Kinetic Energy	798.81682099	Eh
Virial Ratio	2.00426625
Dispersion correction	-0.012107467	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.13654	7.09672	0.96018
y	5.44860	-5.24739	0.20120
z	5.26847	-3.66079	1.60767
μ [Debye]			4.78712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-802.22477149	Eh
Final Single Point Energy	-802.23687896
Nuclear Repulsion	1176.71209785	Eh
Dispersion correction	-0.012107467	Eh

Report data

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