carbetamide_CONF20_gas

Title:	carbetamide_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370157
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_CONF20_gas
O	-0.960343	-1.458223	-0.226548
O	-3.734142	0.360762	1.025299
O	-0.105745	-0.072144	1.331117
N	-2.549399	0.676425	-0.877823
N	1.175868	-0.946618	-0.359377
C	-2.239947	-1.377446	0.405744
C	-2.896639	-0.008773	0.232740
C	-3.110281	-2.460301	-0.202352
C	-2.994426	2.033257	-1.110482
C	2.436419	-0.376666	-0.148790
C	-2.111035	3.067127	-0.429158
C	0.033961	-0.755714	0.353402
C	3.444483	-0.736404	-1.043605
C	2.727611	0.516568	0.880738
C	4.718883	-0.214088	-0.917964
C	4.010728	1.031161	0.991974
C	5.012190	0.677427	0.102434
H	-2.136950	-1.538996	1.480610
H	-3.236536	-2.319886	-1.275953
H	-4.094679	-2.432011	0.261379
H	-2.682188	-3.447039	-0.028893
H	-3.017717	2.198440	-2.188849
H	-4.019845	2.119447	-0.754909
H	-1.801608	0.326268	-1.450337
H	-1.083987	3.014792	-0.791913
H	-2.096390	2.909404	0.647958
H	1.109151	-1.590269	-1.130984
H	3.231163	-1.432240	-1.847586
H	1.969632	0.808641	1.588749
H	5.484612	-0.507098	-1.623893
H	4.223560	1.724466	1.795013
H	6.007288	1.088566	0.202488
H	-2.482262	4.074397	-0.619621

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	1.348518
O1	C6	1.429582
O2	C7	1.210833
O3	C12	1.201130
N4	C9	1.446780
N4	C7	1.350341
N4	H24	1.004775
N5	C12	1.359577
N5	C10	1.399350
N5	H27	1.007033
C6	C7	1.527888
C6	H18	1.091808
C6	C8	1.516521
C8	H21	1.089497
C8	H19	1.090081
C8	H20	1.088525
C9	H23	1.088736
C9	H22	1.091194
C9	C11	1.521009
C10	C13	1.395098
C10	C14	1.393767
C11	H25	1.090485
C11	H26	1.088701
C11	H33	1.090265
C13	C15	1.383002
C13	H28	1.084472
C14	C16	1.386928
C14	H29	1.077552
C15	C17	1.386377
C15	H30	1.081911
C16	H31	1.082054
C16	C17	1.385401
C17	H32	1.081326

Total SCF energy

	Value	Units
Total Energy	-802.22404621	Eh
Nuclear Repulsion	1205.26092303	Eh
Electronic Energy	-2007.48496924	Eh
One Electron Energy	-3483.71724612	Eh
Two Electron Energy	1476.23227688	Eh
Potential Energy	-1601.05157729	Eh
Kinetic Energy	798.82753108	Eh
Virial Ratio	2.00425188
Dispersion correction	-0.013213694	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.91544	5.83117	0.91574
y	4.71324	-5.29657	-0.58333
z	-5.37844	3.69082	-1.68762
μ [Debye]			5.10066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-802.22404621	Eh
Final Single Point Energy	-802.23725991
Nuclear Repulsion	1205.26092303	Eh
Dispersion correction	-0.013213694	Eh

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