carbetamide_CONF62_gas

Title:	carbetamide_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370152
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_CONF62_gas
O	-0.893397	-0.727226	0.373286
O	-4.267845	-0.078476	-0.528642
O	0.334534	-0.842016	-1.521334
N	-2.786446	1.076922	0.732209
N	1.277541	-0.442207	0.527868
C	-2.110879	-1.032115	-0.312924
C	-3.162050	0.043395	-0.044204
C	-2.601467	-2.400502	0.121395
C	-3.646330	2.211369	0.986972
C	2.635835	-0.270014	0.240079
C	-3.501930	3.312782	-0.052290
C	0.254147	-0.688543	-0.333166
C	3.183096	-0.358375	-1.038536
C	3.472788	0.011404	1.320543
C	4.545381	-0.163053	-1.210101
C	4.829123	0.202930	1.131997
C	5.377542	0.117790	-0.138609
H	-3.543660	-2.627756	-0.371976
H	-2.760964	-2.442817	1.199217
H	-1.879324	-3.169209	-0.152814
H	-4.675715	1.857062	1.018548
H	-3.410674	2.593444	1.982057
H	-1.835325	1.116389	1.050677
H	-4.156198	4.151999	0.185596
H	-2.479493	3.689927	-0.095752
H	-3.772059	2.945739	-1.041795
H	1.028145	-0.388350	1.501877
H	2.562080	-0.576718	-1.891532
H	3.059741	0.082973	2.320706
H	4.956902	-0.234342	-2.208277
H	5.457392	0.420617	1.985422
H	6.437509	0.267989	-0.290431
H	-1.931943	-1.030459	-1.390753

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	1.348120
O1	C6	1.430421
O2	C7	1.213390
O3	C12	1.200733
N4	H23	1.003798
N4	C9	1.446124
N4	C7	1.346133
N5	C10	1.399084
N5	H27	1.006873
N5	C12	1.359925
C6	H33	1.092582
C6	C8	1.517166
C6	C7	1.527708
C8	H20	1.089767
C8	H19	1.090381
C8	H18	1.087560
C9	H22	1.091654
C9	H21	1.089112
C9	C11	1.521193
C10	C13	1.393613
C10	C14	1.395381
C11	H24	1.090386
C11	H25	1.090644
C11	H26	1.089408
C13	H28	1.077468
C13	C15	1.386869
C14	C16	1.382706
C14	H29	1.084461
C15	H30	1.082029
C15	C17	1.385446
C16	H31	1.081871
C16	C17	1.386525
C17	H32	1.081268

Total SCF energy

	Value	Units
Total Energy	-802.22509221	Eh
Nuclear Repulsion	1175.17143934	Eh
Electronic Energy	-1977.39653155	Eh
One Electron Energy	-3423.36823131	Eh
Two Electron Energy	1445.97169977	Eh
Potential Energy	-1601.04486268	Eh
Kinetic Energy	798.81977047	Eh
Virial Ratio	2.00426294
Dispersion correction	-0.012214782	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.97968	7.93430	0.95463
y	6.15433	-5.61667	0.53765
z	3.37469	-1.88615	1.48854
μ [Debye]			4.69794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-802.22509221	Eh
Final Single Point Energy	-802.23730699
Nuclear Repulsion	1175.17143934	Eh
Dispersion correction	-0.012214782	Eh

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